# 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_5688
_database_code_depnum_ccdc_archive 'CCDC 1899542'
loop_
_audit_author_name
_audit_author_address
jungui.dai
;Institute of Medicine Chinese Academy of Medical Sciences
China
;
_audit_update_record             
;
2019-02-26 deposited with the CCDC.	2019-12-26 downloaded from the CCDC.
;
_audit_creation_date             2019-02-25
_audit_creation_method           
;
  Olex2 1.1
  (compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_chemical_name_common            ?
_chemical_name_systematic        'spirobistachybotrysin A'
_chemical_formula_moiety         'C47 H64 O9'
_chemical_formula_sum            'C47 H64 O9'
_chemical_formula_weight         772.98
_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      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'I 1 2 1'
_space_group_name_Hall           'I 2y'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z'
3 'x+1/2, y+1/2, z+1/2'
4 '-x+1/2, y+1/2, -z+1/2'

_cell_length_a                   16.4353(10)
_cell_length_b                   7.7055(5)
_cell_length_c                   38.3838(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.400(5)
_cell_angle_gamma                90.00
_cell_volume                     4852.4(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4629
_cell_measurement_temperature    111.2(3)
_cell_measurement_theta_max      70.3740
_cell_measurement_theta_min      4.2390
_exptl_absorpt_coefficient_mu    0.577
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83283
_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            colorless
_exptl_crystal_density_diffrn    1.058
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1672
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0824
_diffrn_reflns_av_unetI/netI     0.0793
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            23993
_diffrn_reflns_theta_full        71.81
_diffrn_reflns_theta_max         71.81
_diffrn_reflns_theta_min         2.99
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      111.2(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0971
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9994
_diffrn_measured_fraction_theta_max 0.9788
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -17.00   69.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   38.0000 -145.6242 86

#__ type_ start__ end____ width___ exp.time_
  2 omega   18.00   46.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       48.0000   83.0000  -48.0476 28

#__ type_ start__ end____ width___ exp.time_
  3 omega   34.00   67.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000   71.0000  -60.8019 33

#__ type_ start__ end____ width___ exp.time_
  4 omega   57.00  120.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       52.0000   79.0000  -95.4824 63

#__ type_ start__ end____ width___ exp.time_
  5 omega   88.00  115.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000   71.0000  -60.8019 27

#__ type_ start__ end____ width___ exp.time_
  6 omega   76.00  111.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       72.0000   76.0000 -132.1478 35

#__ type_ start__ end____ width___ exp.time_
  7 omega   72.00  113.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       88.0000   50.0000  -50.8174 41

#__ type_ start__ end____ width___ exp.time_
  8 omega   81.00  160.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -120.0000 79

#__ type_ start__ end____ width___ exp.time_
  9 omega  120.00  176.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -150.0000 56

#__ type_ start__ end____ width___ exp.time_
 10 omega   90.00  116.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000 -120.0000 26

#__ type_ start__ end____ width___ exp.time_
 11 omega   90.00  116.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000 -150.0000 26

#__ type_ start__ end____ width___ exp.time_
 12 omega   81.00  167.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -180.0000 86

#__ type_ start__ end____ width___ exp.time_
 13 omega   81.00  169.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -60.0000 88

#__ type_ start__ end____ width___ exp.time_
 14 omega   90.00  117.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       52.0000   77.0000   38.0065 27

#__ type_ start__ end____ width___ exp.time_
 15 omega   65.00  123.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000   78.0000   -9.1164 58

#__ type_ start__ end____ width___ exp.time_
 16 omega   90.00  116.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000   90.0000 26

#__ type_ start__ end____ width___ exp.time_
 17 omega   81.00  176.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  150.0000 95

#__ type_ start__ end____ width___ exp.time_
 18 omega   81.00  168.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   30.0000 87

#__ type_ start__ end____ width___ exp.time_
 19 omega   34.00   60.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       35.8017   37.0000  120.0000 26

#__ type_ start__ end____ width___ exp.time_
 20 omega   27.00   65.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       35.8017  -19.0000 -120.0000 38

#__ type_ start__ end____ width___ exp.time_
 21 omega    1.00   27.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       35.8017  -99.0000  -90.0000 26

#__ type_ start__ end____ width___ exp.time_
 22 omega   75.00  102.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       35.8017  178.0000  -60.0000 27

#__ type_ start__ end____ width___ exp.time_
 23 omega  -10.00   19.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       35.8017  -19.0000 -120.0000 29

#__ type_ start__ end____ width___ exp.time_
 24 omega   59.00   95.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       35.8017  178.0000 -150.0000 36

#__ type_ start__ end____ width___ exp.time_
 25 omega   20.00   99.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       35.8017   37.0000  150.0000 79

#__ type_ start__ end____ width___ exp.time_
 26 omega   65.00  102.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       35.8017  178.0000  120.0000 37

#__ type_ start__ end____ width___ exp.time_
 27 omega   33.00   70.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       35.8017   19.0000  120.0000 37

#__ type_ start__ end____ width___ exp.time_
 28 omega   81.00  107.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   60.0000 26

#__ type_ start__ end____ width___ exp.time_
 29 omega   88.00  114.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
 30 omega   45.00   90.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000   90.0000 45

#__ type_ start__ end____ width___ exp.time_
 31 omega   90.00  115.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000   60.0000 25

#__ type_ start__ end____ width___ exp.time_
 32 omega   87.00  113.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000   90.0000 26

#__ type_ start__ end____ width___ exp.time_
 33 omega   40.00   91.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000  -60.0000 51

#__ type_ start__ end____ width___ exp.time_
 34 omega   93.00  118.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000  120.0000 25

#__ type_ start__ end____ width___ exp.time_
 35 omega  127.00  172.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  120.0000 45

#__ type_ start__ end____ width___ exp.time_
 36 omega   88.00  124.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000  120.0000 36

#__ type_ start__ end____ width___ exp.time_
 37 omega   87.00  113.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000   60.0000 26

#__ type_ start__ end____ width___ exp.time_
 38 omega   81.00  107.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  120.0000 26

#__ type_ start__ end____ width___ exp.time_
 39 omega   90.00  116.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000  120.0000 26

#__ type_ start__ end____ width___ exp.time_
 40 omega   91.00  117.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000  150.0000 26

#__ type_ start__ end____ width___ exp.time_
 41 omega   87.00  113.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000  150.0000 26

#__ type_ start__ end____ width___ exp.time_
 42 omega   94.00  120.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000   60.0000 26

#__ type_ start__ end____ width___ exp.time_
 43 omega   91.00  117.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000  150.0000 26

#__ type_ start__ end____ width___ exp.time_
 44 omega  119.00  167.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   90.0000 48

#__ type_ start__ end____ width___ exp.time_
 45 omega   94.00  120.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000   90.0000 26

#__ type_ start__ end____ width___ exp.time_
 46 omega   81.00  106.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   90.0000 25

#__ type_ start__ end____ width___ exp.time_
 47 omega  128.00  159.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   60.0000 31

#__ type_ start__ end____ width___ exp.time_
 48 omega   44.00   85.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000   60.0000 41

#__ type_ start__ end____ width___ exp.time_
 49 omega   92.00  118.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   44.0000  144.4427 26

#__ type_ start__ end____ width___ exp.time_
 50 omega   91.00  118.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   44.0000   82.9437 27
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0331241000
_diffrn_orient_matrix_UB_12      0.0379423000
_diffrn_orient_matrix_UB_13      -0.0375683000
_diffrn_orient_matrix_UB_21      0.0683245000
_diffrn_orient_matrix_UB_22      -0.1116998000
_diffrn_orient_matrix_UB_23      -0.0141900000
_diffrn_orient_matrix_UB_31      -0.0551755000
_diffrn_orient_matrix_UB_32      -0.1615369000
_diffrn_orient_matrix_UB_33      0.0009821000
_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                7454
_reflns_number_total             8941
_reflns_odcompleteness_completeness 99.94
_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    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.185
_refine_diff_density_min         -0.231
_refine_diff_density_rms         0.050
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.0(2)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     518
_refine_ls_number_reflns         8941
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0711
_refine_ls_R_factor_gt           0.0621
_refine_ls_restrained_S_all      0.997
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0920P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1592
_refine_ls_wR_factor_ref         0.1680
_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
O2 O 0.64230(12) 0.0227(3) 0.18815(6) 0.0332(4) Uani 1 1 d . . .
H2 H 0.6075 -0.0531 0.1924 0.050 Uiso 1 1 calc R . .
O4 O 0.41311(11) 0.6201(3) 0.19409(5) 0.0288(4) Uani 1 1 d . . .
O1 O 0.67722(11) 0.6152(3) 0.17235(5) 0.0301(4) Uani 1 1 d . . .
O6 O 0.39954(11) 0.4218(3) 0.23921(5) 0.0282(4) Uani 1 1 d . . .
O7 O 0.04401(11) 0.6613(3) 0.21388(5) 0.0348(5) Uani 1 1 d . . .
H7 H 0.0530 0.7411 0.2285 0.052 Uiso 1 1 calc R . .
O8 O 0.18832(11) 0.3120(3) 0.13998(5) 0.0307(4) Uani 1 1 d . . .
C23' C 0.34422(15) 0.3467(4) 0.18184(7) 0.0288(6) Uani 1 1 d . . .
H23A H 0.3492 0.3690 0.1567 0.035 Uiso 1 1 calc R . .
H23B H 0.3486 0.2200 0.1858 0.035 Uiso 1 1 calc R . .
C19 C 0.49704(16) 0.3771(3) 0.19660(7) 0.0255(5) Uani 1 1 d . . .
C16 C 0.65623(16) 0.3231(4) 0.18142(7) 0.0291(6) Uani 1 1 d . . .
O3 O 0.52066(12) 0.8078(3) 0.21292(6) 0.0351(4) Uani 1 1 d . . .
C21 C 0.62394(16) 0.4903(4) 0.18105(7) 0.0275(5) Uani 1 1 d . . .
C19' C 0.25557(15) 0.4961(4) 0.22442(7) 0.0266(5) Uani 1 1 d . . .
C17 C 0.60788(17) 0.1819(4) 0.18930(7) 0.0291(6) Uani 1 1 d . . .
C20 C 0.54345(16) 0.5191(4) 0.18826(7) 0.0287(6) Uani 1 1 d . . .
C20' C 0.26301(15) 0.4109(4) 0.19271(7) 0.0262(5) Uani 1 1 d . . .
C22' C 0.32814(15) 0.5130(4) 0.24998(7) 0.0277(6) Uani 1 1 d . . .
H22A H 0.3416 0.6375 0.2530 0.033 Uiso 1 1 calc R . .
H22B H 0.3136 0.4673 0.2729 0.033 Uiso 1 1 calc R . .
C17' C 0.11556(16) 0.5766(4) 0.20830(7) 0.0282(6) Uani 1 1 d . . .
C16' C 0.12121(16) 0.4868(4) 0.17720(7) 0.0292(6) Uani 1 1 d . . .
C18' C 0.18268(16) 0.5750(4) 0.23264(7) 0.0271(5) Uani 1 1 d . . .
H18 H 0.1785 0.6278 0.2548 0.033 Uiso 1 1 calc R . .
C18 C 0.52649(17) 0.2085(4) 0.19763(7) 0.0302(6) Uani 1 1 d . . .
H18A H 0.4930 0.1142 0.2038 0.036 Uiso 1 1 calc R . .
C8 C 0.82133(17) 0.6127(4) 0.18808(8) 0.0344(6) Uani 1 1 d . . .
H8 H 0.8738 0.5533 0.1837 0.041 Uiso 1 1 calc R . .
C11 C 0.74286(16) 0.3327(4) 0.17107(8) 0.0324(6) Uani 1 1 d . . .
H11A H 0.7507 0.2629 0.1499 0.039 Uiso 1 1 calc R . .
H11B H 0.7813 0.2918 0.1902 0.039 Uiso 1 1 calc R . .
C23 C 0.41219(17) 0.4401(4) 0.20301(7) 0.0290(6) Uani 1 1 d . . .
C9 C 0.75448(15) 0.5314(4) 0.16388(7) 0.0279(5) Uani 1 1 d . . .
C5' C 0.1636(2) 0.2460(5) 0.06628(8) 0.0409(7) Uani 1 1 d . . .
H5' H 0.2127 0.2215 0.0821 0.049 Uiso 1 1 calc R . .
C21' C 0.19190(16) 0.4018(4) 0.17085(7) 0.0267(5) Uani 1 1 d . . .
C15 C 0.8450(2) 0.4711(5) 0.11444(9) 0.0463(8) Uani 1 1 d . . .
H15A H 0.8930 0.5441 0.1198 0.069 Uiso 1 1 calc R . .
H15B H 0.8410 0.4444 0.0894 0.069 Uiso 1 1 calc R . .
H15C H 0.8503 0.3630 0.1278 0.069 Uiso 1 1 calc R . .
C10' C 0.11839(19) 0.3962(4) 0.08476(7) 0.0375(7) Uani 1 1 d . . .
C1 C 0.6929(2) 0.5013(5) 0.10221(8) 0.0439(8) Uani 1 1 d . . .
H1A H 0.6918 0.3730 0.1035 0.053 Uiso 1 1 calc R . .
H1B H 0.6426 0.5455 0.1121 0.053 Uiso 1 1 calc R . .
C8' C 0.0615(2) 0.1603(5) 0.12462(8) 0.0444(8) Uani 1 1 d . . .
H8' H 0.0048 0.1779 0.1143 0.053 Uiso 1 1 calc R . .
C7 C 0.83220(18) 0.8057(5) 0.18108(8) 0.0385(7) Uani 1 1 d . . .
H7A H 0.7836 0.8689 0.1884 0.046 Uiso 1 1 calc R . .
H7B H 0.8801 0.8486 0.1954 0.046 Uiso 1 1 calc R . .
C6' C 0.1154(3) 0.0796(6) 0.06589(9) 0.0566(10) Uani 1 1 d . . .
H6'A H 0.1451 -0.0112 0.0535 0.068 Uiso 1 1 calc R . .
H6'B H 0.0621 0.0980 0.0530 0.068 Uiso 1 1 calc R . .
C11' C 0.06305(17) 0.4705(4) 0.14571(8) 0.0358(7) Uani 1 1 d . . .
H11C H 0.0564 0.5827 0.1333 0.043 Uiso 1 1 calc R . .
H11D H 0.0090 0.4292 0.1522 0.043 Uiso 1 1 calc R . .
C5 C 0.7732(2) 0.7680(5) 0.11968(8) 0.0401(7) Uani 1 1 d . . .
H5 H 0.7226 0.8154 0.1293 0.048 Uiso 1 1 calc R . .
O5 O 0.6222(3) 0.8248(7) 0.07082(10) 0.1027(15) Uani 1 1 d . . .
H5A H 0.5983 0.8772 0.0540 0.154 Uiso 1 1 calc R . .
C22 C 0.49381(16) 0.6809(4) 0.18808(7) 0.0308(6) Uani 1 1 d . . .
H22 H 0.4932 0.7337 0.1643 0.037 Uiso 1 1 calc R . .
C9' C 0.10527(17) 0.3346(4) 0.12314(7) 0.0330(6) Uani 1 1 d . . .
C6 C 0.84402(19) 0.8461(5) 0.14286(9) 0.0439(8) Uani 1 1 d . . .
H6A H 0.8964 0.7968 0.1361 0.053 Uiso 1 1 calc R . .
H6B H 0.8458 0.9733 0.1394 0.053 Uiso 1 1 calc R . .
C4' C 0.1990(2) 0.2930(6) 0.03031(9) 0.0539(9) Uani 1 1 d . . .
C12' C 0.0544(2) 0.0928(6) 0.16215(10) 0.0554(9) Uani 1 1 d . . .
H12A H 0.0230 0.1756 0.1753 0.083 Uiso 1 1 calc R . .
H12B H 0.1090 0.0798 0.1735 0.083 Uiso 1 1 calc R . .
H12C H 0.0267 -0.0199 0.1614 0.083 Uiso 1 1 calc R . .
C3 C 0.6989(4) 0.7545(7) 0.06008(10) 0.0748(14) Uani 1 1 d . . .
H3 H 0.7040 0.7826 0.0349 0.090 Uiso 1 1 calc R . .
O9 O 0.3212(2) 0.4364(7) 0.05344(9) 0.0859(11) Uani 1 1 d . . .
H9 H 0.3570 0.5019 0.0459 0.129 Uiso 1 1 calc R . .
C15' C 0.0336(2) 0.4364(7) 0.06750(9) 0.0584(11) Uani 1 1 d . . .
H15D H 0.0396 0.4961 0.0453 0.088 Uiso 1 1 calc R . .
H15E H 0.0035 0.5109 0.0830 0.088 Uiso 1 1 calc R . .
H15F H 0.0036 0.3278 0.0633 0.088 Uiso 1 1 calc R . .
C24 C 0.5346(2) 0.7477(4) 0.24807(8) 0.0396(7) Uani 1 1 d . . .
H24A H 0.5823 0.6711 0.2496 0.059 Uiso 1 1 calc R . .
H24B H 0.4867 0.6836 0.2550 0.059 Uiso 1 1 calc R . .
H24C H 0.5444 0.8472 0.2637 0.059 Uiso 1 1 calc R . .
C14' C 0.1328(3) 0.3083(9) 0.00029(9) 0.0754(14) Uani 1 1 d . . .
H14A H 0.0934 0.2136 0.0020 0.113 Uiso 1 1 calc R . .
H14B H 0.1582 0.3010 -0.0221 0.113 Uiso 1 1 calc R . .
H14C H 0.1047 0.4199 0.0019 0.113 Uiso 1 1 calc R . .
C13' C 0.2577(3) 0.1452(7) 0.02041(10) 0.0695(13) Uani 1 1 d . . .
H13A H 0.2926 0.1125 0.0409 0.104 Uiso 1 1 calc R . .
H13B H 0.2916 0.1855 0.0019 0.104 Uiso 1 1 calc R . .
H13C H 0.2258 0.0443 0.0121 0.104 Uiso 1 1 calc R . .
C10 C 0.76735(18) 0.5690(4) 0.12434(7) 0.0346(6) Uani 1 1 d . . .
C12 C 0.8054(2) 0.5890(5) 0.22670(8) 0.0439(7) Uani 1 1 d . . .
H12D H 0.7998 0.4651 0.2318 0.066 Uiso 1 1 calc R . .
H12E H 0.7550 0.6495 0.2318 0.066 Uiso 1 1 calc R . .
H12F H 0.8511 0.6372 0.2412 0.066 Uiso 1 1 calc R . .
C7' C 0.1013(3) 0.0178(5) 0.10299(10) 0.0536(9) Uani 1 1 d . . .
H7'A H 0.1541 -0.0162 0.1148 0.064 Uiso 1 1 calc R . .
H7'B H 0.0656 -0.0859 0.1018 0.064 Uiso 1 1 calc R . .
C4 C 0.7714(3) 0.8340(6) 0.08108(10) 0.0633(11) Uani 1 1 d . . .
C3' C 0.2458(3) 0.4619(7) 0.03334(11) 0.0680(12) Uani 1 1 d . . .
H3' H 0.2591 0.4978 0.0093 0.082 Uiso 1 1 calc R . .
C1' C 0.1713(3) 0.5583(5) 0.08569(10) 0.0526(9) Uani 1 1 d . . .
H1'A H 0.2202 0.5380 0.1014 0.063 Uiso 1 1 calc R . .
H1'B H 0.1404 0.6557 0.0954 0.063 Uiso 1 1 calc R . .
C13 C 0.7596(4) 1.0330(7) 0.08128(12) 0.0830(16) Uani 1 1 d . . .
H13D H 0.7130 1.0623 0.0949 0.125 Uiso 1 1 calc R . .
H13E H 0.7495 1.0745 0.0573 0.125 Uiso 1 1 calc R . .
H13F H 0.8089 1.0884 0.0918 0.125 Uiso 1 1 calc R . .
C14 C 0.8486(4) 0.7961(8) 0.06201(12) 0.0796(15) Uani 1 1 d . . .
H14D H 0.8953 0.8531 0.0743 0.119 Uiso 1 1 calc R . .
H14E H 0.8419 0.8404 0.0381 0.119 Uiso 1 1 calc R . .
H14F H 0.8579 0.6705 0.0615 0.119 Uiso 1 1 calc R . .
C2 C 0.6939(3) 0.5566(7) 0.06393(10) 0.0661(12) Uani 1 1 d . . .
H2A H 0.6438 0.5140 0.0511 0.079 Uiso 1 1 calc R . .
H2B H 0.7412 0.5026 0.0534 0.079 Uiso 1 1 calc R . .
C2' C 0.1982(3) 0.6096(7) 0.04918(12) 0.0705(12) Uani 1 1 d . . .
H2'A H 0.1496 0.6370 0.0337 0.085 Uiso 1 1 calc R . .
H2'B H 0.2328 0.7147 0.0511 0.085 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
O2 H2 0.8400 . ?
O2 C17 1.352(4) . ?
O4 C23 1.429(4) . ?
O4 C22 1.438(3) . ?
O1 C21 1.356(3) . ?
O1 C9 1.478(3) . ?
O6 C22' 1.449(3) . ?
O6 C23 1.424(3) . ?
O7 H7 0.8400 . ?
O7 C17' 1.373(3) . ?
O8 C21' 1.370(3) . ?
O8 C9' 1.485(3) . ?
C23' H23A 0.9900 . ?
C23' H23B 0.9900 . ?
C23' C20' 1.505(4) . ?
C23' C23 1.523(4) . ?
C19 C20 1.382(4) . ?
C19 C18 1.386(4) . ?
C19 C23 1.511(4) . ?
C16 C21 1.393(4) . ?
C16 C17 1.391(4) . ?
C16 C11 1.503(4) . ?
O3 C22 1.418(4) . ?
O3 C24 1.432(4) . ?
C21 C20 1.385(4) . ?
C19' C20' 1.395(4) . ?
C19' C22' 1.504(4) . ?
C19' C18' 1.396(4) . ?
C17 C18 1.409(4) . ?
C20 C22 1.490(4) . ?
C20' C21' 1.399(4) . ?
C22' H22A 0.9900 . ?
C22' H22B 0.9900 . ?
C17' C16' 1.388(4) . ?
C17' C18' 1.403(4) . ?
C16' C21' 1.368(4) . ?
C16' C11' 1.501(4) . ?
C18' H18 0.9500 . ?
C18 H18A 0.9500 . ?
C8 H8 1.0000 . ?
C8 C9 1.530(4) . ?
C8 C7 1.524(5) . ?
C8 C12 1.532(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C9 1.569(4) . ?
C9 C10 1.572(4) . ?
C5' H5' 1.0000 . ?
C5' C10' 1.567(4) . ?
C5' C6' 1.507(6) . ?
C5' C4' 1.572(5) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C15 C10 1.550(4) . ?
C10' C9' 1.575(4) . ?
C10' C15' 1.539(5) . ?
C10' C1' 1.521(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C10 1.539(4) . ?
C1 C2 1.531(5) . ?
C8' H8' 1.0000 . ?
C8' C9' 1.526(5) . ?
C8' C12' 1.543(5) . ?
C8' C7' 1.545(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C6 1.523(5) . ?
C6' H6'A 0.9900 . ?
C6' H6'B 0.9900 . ?
C6' C7' 1.532(6) . ?
C11' H11C 0.9900 . ?
C11' H11D 0.9900 . ?
C11' C9' 1.549(4) . ?
C5 H5 1.0000 . ?
C5 C6 1.544(5) . ?
C5 C10 1.547(5) . ?
C5 C4 1.565(4) . ?
O5 H5A 0.8400 . ?
O5 C3 1.455(7) . ?
C22 H22 1.0000 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C4' C14' 1.541(5) . ?
C4' C13' 1.554(6) . ?
C4' C3' 1.513(7) . ?
C12' H12A 0.9800 . ?
C12' H12B 0.9800 . ?
C12' H12C 0.9800 . ?
C3 H3 1.0000 . ?
C3 C4 1.527(7) . ?
C3 C2 1.535(7) . ?
O9 H9 0.8400 . ?
O9 C3' 1.433(6) . ?
C15' H15D 0.9800 . ?
C15' H15E 0.9800 . ?
C15' H15F 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C14' H14A 0.9800 . ?
C14' H14B 0.9800 . ?
C14' H14C 0.9800 . ?
C13' H13A 0.9800 . ?
C13' H13B 0.9800 . ?
C13' H13C 0.9800 . ?
C12 H12D 0.9800 . ?
C12 H12E 0.9800 . ?
C12 H12F 0.9800 . ?
C7' H7'A 0.9900 . ?
C7' H7'B 0.9900 . ?
C4 C13 1.546(7) . ?
C4 C14 1.529(6) . ?
C3' H3' 1.0000 . ?
C3' C2' 1.528(7) . ?
C1' H1'A 0.9900 . ?
C1' H1'B 0.9900 . ?
C1' C2' 1.546(5) . ?
C13 H13D 0.9800 . ?
C13 H13E 0.9800 . ?
C13 H13F 0.9800 . ?
C14 H14D 0.9800 . ?
C14 H14E 0.9800 . ?
C14 H14F 0.9800 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2' H2'A 0.9900 . ?
C2' H2'B 0.9900 . ?

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
C17 O2 H2 109.5 . . ?
C23 O4 C22 112.2(2) . . ?
C21 O1 C9 108.6(2) . . ?
C23 O6 C22' 113.5(2) . . ?
C17' O7 H7 109.5 . . ?
C21' O8 C9' 108.0(2) . . ?
H23A C23' H23B 108.3 . . ?
C20' C23' H23A 109.8 . . ?
C20' C23' H23B 109.8 . . ?
C20' C23' C23 109.3(2) . . ?
C23 C23' H23A 109.8 . . ?
C23 C23' H23B 109.8 . . ?
C20 C19 C18 123.5(3) . . ?
C20 C19 C23 108.1(2) . . ?
C18 C19 C23 128.4(2) . . ?
C21 C16 C11 108.6(3) . . ?
C17 C16 C21 120.2(2) . . ?
C17 C16 C11 131.2(3) . . ?
C22 O3 C24 115.9(2) . . ?
O1 C21 C16 114.1(2) . . ?
O1 C21 C20 125.0(3) . . ?
C20 C21 C16 120.9(3) . . ?
C20' C19' C22' 120.2(2) . . ?
C20' C19' C18' 121.5(2) . . ?
C18' C19' C22' 118.2(2) . . ?
O2 C17 C16 117.2(2) . . ?
O2 C17 C18 123.0(3) . . ?
C16 C17 C18 119.8(3) . . ?
C19 C20 C21 117.8(3) . . ?
C19 C20 C22 110.7(2) . . ?
C21 C20 C22 131.5(3) . . ?
C19' C20' C23' 121.4(2) . . ?
C19' C20' C21' 115.7(2) . . ?
C21' C20' C23' 122.7(2) . . ?
O6 C22' C19' 113.3(2) . . ?
O6 C22' H22A 108.9 . . ?
O6 C22' H22B 108.9 . . ?
C19' C22' H22A 108.9 . . ?
C19' C22' H22B 108.9 . . ?
H22A C22' H22B 107.7 . . ?
O7 C17' C16' 118.2(2) . . ?
O7 C17' C18' 123.2(2) . . ?
C16' C17' C18' 118.6(2) . . ?
C17' C16' C11' 131.5(3) . . ?
C21' C16' C17' 119.5(2) . . ?
C21' C16' C11' 108.9(2) . . ?
C19' C18' C17' 120.3(2) . . ?
C19' C18' H18 119.8 . . ?
C17' C18' H18 119.8 . . ?
C19 C18 C17 117.7(3) . . ?
C19 C18 H18A 121.1 . . ?
C17 C18 H18A 121.1 . . ?
C9 C8 H8 107.8 . . ?
C9 C8 C12 112.4(2) . . ?
C7 C8 H8 107.8 . . ?
C7 C8 C9 112.3(2) . . ?
C7 C8 C12 108.4(3) . . ?
C12 C8 H8 107.8 . . ?
C16 C11 H11A 111.2 . . ?
C16 C11 H11B 111.2 . . ?
C16 C11 C9 102.8(2) . . ?
H11A C11 H11B 109.1 . . ?
C9 C11 H11A 111.2 . . ?
C9 C11 H11B 111.2 . . ?
O4 C23 C23' 110.4(2) . . ?
O4 C23 C19 104.5(2) . . ?
O6 C23 O4 109.5(2) . . ?
O6 C23 C23' 109.2(2) . . ?
O6 C23 C19 108.5(2) . . ?
C19 C23 C23' 114.6(2) . . ?
O1 C9 C8 106.4(2) . . ?
O1 C9 C11 105.8(2) . . ?
O1 C9 C10 107.3(2) . . ?
C8 C9 C11 112.5(2) . . ?
C8 C9 C10 112.2(2) . . ?
C11 C9 C10 112.0(2) . . ?
C10' C5' H5' 104.5 . . ?
C10' C5' C4' 115.9(3) . . ?
C6' C5' H5' 104.5 . . ?
C6' C5' C10' 111.7(3) . . ?
C6' C5' C4' 114.2(3) . . ?
C4' C5' H5' 104.5 . . ?
O8 C21' C20' 122.4(2) . . ?
C16' C21' O8 113.7(2) . . ?
C16' C21' C20' 123.8(3) . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
C5' C10' C9' 107.2(3) . . ?
C15' C10' C5' 113.3(3) . . ?
C15' C10' C9' 107.0(3) . . ?
C1' C10' C5' 109.4(3) . . ?
C1' C10' C9' 109.6(3) . . ?
C1' C10' C15' 110.3(3) . . ?
H1A C1 H1B 107.8 . . ?
C10 C1 H1A 109.1 . . ?
C10 C1 H1B 109.1 . . ?
C2 C1 H1A 109.1 . . ?
C2 C1 H1B 109.1 . . ?
C2 C1 C10 112.4(3) . . ?
C9' C8' H8' 107.2 . . ?
C9' C8' C12' 113.2(3) . . ?
C9' C8' C7' 113.0(3) . . ?
C12' C8' H8' 107.2 . . ?
C12' C8' C7' 108.6(3) . . ?
C7' C8' H8' 107.2 . . ?
C8 C7 H7A 109.0 . . ?
C8 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
C6 C7 C8 113.1(3) . . ?
C6 C7 H7A 109.0 . . ?
C6 C7 H7B 109.0 . . ?
C5' C6' H6'A 109.4 . . ?
C5' C6' H6'B 109.4 . . ?
C5' C6' C7' 111.3(3) . . ?
H6'A C6' H6'B 108.0 . . ?
C7' C6' H6'A 109.4 . . ?
C7' C6' H6'B 109.4 . . ?
C16' C11' H11C 111.2 . . ?
C16' C11' H11D 111.2 . . ?
C16' C11' C9' 102.8(2) . . ?
H11C C11' H11D 109.1 . . ?
C9' C11' H11C 111.2 . . ?
C9' C11' H11D 111.2 . . ?
C6 C5 H5 105.1 . . ?
C6 C5 C10 111.7(3) . . ?
C6 C5 C4 113.0(3) . . ?
C10 C5 H5 105.1 . . ?
C10 C5 C4 115.7(3) . . ?
C4 C5 H5 105.1 . . ?
C3 O5 H5A 109.5 . . ?
O4 C22 C20 103.7(2) . . ?
O4 C22 H22 108.7 . . ?
O3 C22 O4 111.7(2) . . ?
O3 C22 C20 115.2(2) . . ?
O3 C22 H22 108.7 . . ?
C20 C22 H22 108.7 . . ?
O8 C9' C10' 105.6(2) . . ?
O8 C9' C8' 107.7(2) . . ?
O8 C9' C11' 105.4(2) . . ?
C8' C9' C10' 113.0(2) . . ?
C8' C9' C11' 110.3(3) . . ?
C11' C9' C10' 114.2(3) . . ?
C7 C6 C5 109.9(2) . . ?
C7 C6 H6A 109.7 . . ?
C7 C6 H6B 109.7 . . ?
C5 C6 H6A 109.7 . . ?
C5 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
C14' C4' C5' 113.1(3) . . ?
C14' C4' C13' 107.1(3) . . ?
C13' C4' C5' 108.2(3) . . ?
C3' C4' C5' 110.1(3) . . ?
C3' C4' C14' 109.0(4) . . ?
C3' C4' C13' 109.2(4) . . ?
C8' C12' H12A 109.5 . . ?
C8' C12' H12B 109.5 . . ?
C8' C12' H12C 109.5 . . ?
H12A C12' H12B 109.5 . . ?
H12A C12' H12C 109.5 . . ?
H12B C12' H12C 109.5 . . ?
O5 C3 H3 108.5 . . ?
O5 C3 C4 111.3(4) . . ?
O5 C3 C2 106.9(5) . . ?
C4 C3 H3 108.5 . . ?
C4 C3 C2 113.1(4) . . ?
C2 C3 H3 108.5 . . ?
C3' O9 H9 109.5 . . ?
C10' C15' H15D 109.5 . . ?
C10' C15' H15E 109.5 . . ?
C10' C15' H15F 109.5 . . ?
H15D C15' H15E 109.5 . . ?
H15D C15' H15F 109.5 . . ?
H15E C15' H15F 109.5 . . ?
O3 C24 H24A 109.5 . . ?
O3 C24 H24B 109.5 . . ?
O3 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C4' C14' H14A 109.5 . . ?
C4' C14' H14B 109.5 . . ?
C4' C14' H14C 109.5 . . ?
H14A C14' H14B 109.5 . . ?
H14A C14' H14C 109.5 . . ?
H14B C14' H14C 109.5 . . ?
C4' C13' H13A 109.5 . . ?
C4' C13' H13B 109.5 . . ?
C4' C13' H13C 109.5 . . ?
H13A C13' H13B 109.5 . . ?
H13A C13' H13C 109.5 . . ?
H13B C13' H13C 109.5 . . ?
C15 C10 C9 107.9(2) . . ?
C1 C10 C9 108.8(2) . . ?
C1 C10 C15 109.9(3) . . ?
C1 C10 C5 109.0(3) . . ?
C5 C10 C9 107.9(2) . . ?
C5 C10 C15 113.3(3) . . ?
C8 C12 H12D 109.5 . . ?
C8 C12 H12E 109.5 . . ?
C8 C12 H12F 109.5 . . ?
H12D C12 H12E 109.5 . . ?
H12D C12 H12F 109.5 . . ?
H12E C12 H12F 109.5 . . ?
C8' C7' H7'A 109.3 . . ?
C8' C7' H7'B 109.3 . . ?
C6' C7' C8' 111.7(3) . . ?
C6' C7' H7'A 109.3 . . ?
C6' C7' H7'B 109.3 . . ?
H7'A C7' H7'B 107.9 . . ?
C3 C4 C5 109.9(4) . . ?
C3 C4 C13 107.8(4) . . ?
C3 C4 C14 108.3(4) . . ?
C13 C4 C5 108.2(3) . . ?
C14 C4 C5 114.9(4) . . ?
C14 C4 C13 107.4(4) . . ?
C4' C3' H3' 107.8 . . ?
C4' C3' C2' 113.6(4) . . ?
O9 C3' C4' 110.1(4) . . ?
O9 C3' H3' 107.8 . . ?
O9 C3' C2' 109.5(4) . . ?
C2' C3' H3' 107.8 . . ?
C10' C1' H1'A 109.1 . . ?
C10' C1' H1'B 109.1 . . ?
C10' C1' C2' 112.5(3) . . ?
H1'A C1' H1'B 107.8 . . ?
C2' C1' H1'A 109.1 . . ?
C2' C1' H1'B 109.1 . . ?
C4 C13 H13D 109.5 . . ?
C4 C13 H13E 109.5 . . ?
C4 C13 H13F 109.5 . . ?
H13D C13 H13E 109.5 . . ?
H13D C13 H13F 109.5 . . ?
H13E C13 H13F 109.5 . . ?
C4 C14 H14D 109.5 . . ?
C4 C14 H14E 109.5 . . ?
C4 C14 H14F 109.5 . . ?
H14D C14 H14E 109.5 . . ?
H14D C14 H14F 109.5 . . ?
H14E C14 H14F 109.5 . . ?
C1 C2 C3 111.9(3) . . ?
C1 C2 H2A 109.2 . . ?
C1 C2 H2B 109.2 . . ?
C3 C2 H2A 109.2 . . ?
C3 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
C3' C2' C1' 110.6(4) . . ?
C3' C2' H2'A 109.5 . . ?
C3' C2' H2'B 109.5 . . ?
C1' C2' H2'A 109.5 . . ?
C1' C2' H2'B 109.5 . . ?
H2'A C2' H2'B 108.1 . . ?

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 C17 C18 C19 -177.4(2) . . . . ?
O1 C21 C20 C19 179.8(3) . . . . ?
O1 C21 C20 C22 1.3(5) . . . . ?
O1 C9 C10 C15 -176.1(2) . . . . ?
O1 C9 C10 C1 -57.0(3) . . . . ?
O1 C9 C10 C5 61.1(3) . . . . ?
O7 C17' C16' C21' 179.7(3) . . . . ?
O7 C17' C16' C11' 4.1(5) . . . . ?
O7 C17' C18' C19' -175.7(3) . . . . ?
C23' C20' C21' O8 9.4(4) . . . . ?
C23' C20' C21' C16' -167.4(3) . . . . ?
C19 C20 C22 O4 -4.7(3) . . . . ?
C19 C20 C22 O3 117.7(3) . . . . ?
C16 C21 C20 C19 1.5(4) . . . . ?
C16 C21 C20 C22 -177.0(3) . . . . ?
C16 C17 C18 C19 1.8(4) . . . . ?
C16 C11 C9 O1 2.8(3) . . . . ?
C16 C11 C9 C8 118.7(2) . . . . ?
C16 C11 C9 C10 -113.8(2) . . . . ?
C21 O1 C9 C8 -123.5(2) . . . . ?
C21 O1 C9 C11 -3.6(3) . . . . ?
C21 O1 C9 C10 116.2(2) . . . . ?
C21 C16 C17 O2 178.0(2) . . . . ?
C21 C16 C17 C18 -1.3(4) . . . . ?
C21 C16 C11 C9 -1.2(3) . . . . ?
C21 C20 C22 O4 173.9(3) . . . . ?
C21 C20 C22 O3 -63.7(4) . . . . ?
C19' C20' C21' O8 -175.4(3) . . . . ?
C19' C20' C21' C16' 7.8(4) . . . . ?
C17 C16 C21 O1 -178.9(2) . . . . ?
C17 C16 C21 C20 -0.4(4) . . . . ?
C17 C16 C11 C9 176.3(3) . . . . ?
C20 C19 C18 C17 -0.7(4) . . . . ?
C20 C19 C23 O4 5.9(3) . . . . ?
C20 C19 C23 O6 -110.8(3) . . . . ?
C20 C19 C23 C23' 126.9(3) . . . . ?
C20' C23' C23 O4 -66.9(3) . . . . ?
C20' C23' C23 O6 53.5(3) . . . . ?
C20' C23' C23 C19 175.4(2) . . . . ?
C20' C19' C22' O6 -4.9(4) . . . . ?
C20' C19' C18' C17' -2.7(4) . . . . ?
C22' O6 C23 O4 53.5(3) . . . . ?
C22' O6 C23 C23' -67.6(3) . . . . ?
C22' O6 C23 C19 166.9(2) . . . . ?
C22' C19' C20' C23' -5.0(4) . . . . ?
C22' C19' C20' C21' 179.8(3) . . . . ?
C22' C19' C18' C17' 174.1(3) . . . . ?
C17' C16' C21' O8 177.3(3) . . . . ?
C17' C16' C21' C20' -5.7(5) . . . . ?
C17' C16' C11' C9' -173.8(3) . . . . ?
C16' C17' C18' C19' 5.0(4) . . . . ?
C16' C11' C9' O8 -10.4(3) . . . . ?
C16' C11' C9' C10' -125.9(3) . . . . ?
C16' C11' C9' C8' 105.6(3) . . . . ?
C18' C19' C20' C23' 171.8(3) . . . . ?
C18' C19' C20' C21' -3.5(4) . . . . ?
C18' C19' C22' O6 178.3(2) . . . . ?
C18' C17' C16' C21' -1.0(4) . . . . ?
C18' C17' C16' C11' -176.6(3) . . . . ?
C18 C19 C20 C21 -0.9(4) . . . . ?
C18 C19 C20 C22 177.9(3) . . . . ?
C18 C19 C23 O4 -172.6(3) . . . . ?
C18 C19 C23 O6 70.6(3) . . . . ?
C18 C19 C23 C23' -51.6(4) . . . . ?
C8 C9 C10 C15 67.3(3) . . . . ?
C8 C9 C10 C1 -173.6(3) . . . . ?
C8 C9 C10 C5 -55.5(3) . . . . ?
C8 C7 C6 C5 54.3(4) . . . . ?
C11 C16 C21 O1 -1.0(3) . . . . ?
C11 C16 C21 C20 177.4(2) . . . . ?
C11 C16 C17 O2 0.7(4) . . . . ?
C11 C16 C17 C18 -178.6(3) . . . . ?
C11 C9 C10 C15 -60.4(3) . . . . ?
C11 C9 C10 C1 58.7(3) . . . . ?
C11 C9 C10 C5 176.8(2) . . . . ?
C23 O4 C22 O3 -115.9(2) . . . . ?
C23 O4 C22 C20 8.7(3) . . . . ?
C23 O6 C22' C19' 41.6(3) . . . . ?
C23 C23' C20' C19' -19.0(4) . . . . ?
C23 C23' C20' C21' 155.9(3) . . . . ?
C23 C19 C20 C21 -179.5(2) . . . . ?
C23 C19 C20 C22 -0.7(3) . . . . ?
C23 C19 C18 C17 177.6(3) . . . . ?
C9 O1 C21 C16 3.0(3) . . . . ?
C9 O1 C21 C20 -175.4(2) . . . . ?
C9 C8 C7 C6 -52.1(3) . . . . ?
C5' C10' C9' O8 63.0(3) . . . . ?
C5' C10' C9' C8' -54.4(3) . . . . ?
C5' C10' C9' C11' 178.4(3) . . . . ?
C5' C10' C1' C2' 53.6(4) . . . . ?
C5' C6' C7' C8' 54.2(4) . . . . ?
C5' C4' C3' O9 72.2(4) . . . . ?
C5' C4' C3' C2' -51.1(5) . . . . ?
C21' O8 C9' C10' 128.7(2) . . . . ?
C21' O8 C9' C8' -110.3(3) . . . . ?
C21' O8 C9' C11' 7.4(3) . . . . ?
C21' C16' C11' C9' 10.2(3) . . . . ?
C10' C5' C6' C7' -60.4(4) . . . . ?
C10' C5' C4' C14' -74.4(5) . . . . ?
C10' C5' C4' C13' 167.1(3) . . . . ?
C10' C5' C4' C3' 47.8(4) . . . . ?
C10' C1' C2' C3' -58.6(5) . . . . ?
C7 C8 C9 O1 -64.3(3) . . . . ?
C7 C8 C9 C11 -179.8(2) . . . . ?
C7 C8 C9 C10 52.8(3) . . . . ?
C6' C5' C10' C9' 59.0(3) . . . . ?
C6' C5' C10' C15' -58.9(4) . . . . ?
C6' C5' C10' C1' 177.7(3) . . . . ?
C6' C5' C4' C14' 57.5(5) . . . . ?
C6' C5' C4' C13' -60.9(4) . . . . ?
C6' C5' C4' C3' 179.8(3) . . . . ?
C11' C16' C21' O8 -6.2(4) . . . . ?
C11' C16' C21' C20' 170.9(3) . . . . ?
O5 C3 C4 C5 69.8(5) . . . . ?
O5 C3 C4 C13 -48.0(5) . . . . ?
O5 C3 C4 C14 -164.0(4) . . . . ?
O5 C3 C2 C1 -67.8(4) . . . . ?
C22 O4 C23 O6 106.8(2) . . . . ?
C22 O4 C23 C23' -132.9(2) . . . . ?
C22 O4 C23 C19 -9.2(3) . . . . ?
C9' O8 C21' C20' -178.1(3) . . . . ?
C9' O8 C21' C16' -1.0(3) . . . . ?
C9' C10' C1' C2' 170.8(3) . . . . ?
C9' C8' C7' C6' -49.9(4) . . . . ?
C6 C5 C10 C9 58.8(3) . . . . ?
C6 C5 C10 C15 -60.6(3) . . . . ?
C6 C5 C10 C1 176.8(2) . . . . ?
C6 C5 C4 C3 -178.7(3) . . . . ?
C6 C5 C4 C13 -61.2(5) . . . . ?
C6 C5 C4 C14 58.9(5) . . . . ?
C4' C5' C10' C9' -167.9(3) . . . . ?
C4' C5' C10' C15' 74.2(4) . . . . ?
C4' C5' C10' C1' -49.2(4) . . . . ?
C4' C5' C6' C7' 165.6(3) . . . . ?
C4' C3' C2' C1' 57.3(5) . . . . ?
C12' C8' C9' O8 59.3(4) . . . . ?
C12' C8' C9' C10' 175.6(3) . . . . ?
C12' C8' C9' C11' -55.3(4) . . . . ?
C12' C8' C7' C6' -176.4(3) . . . . ?
O9 C3' C2' C1' -66.2(5) . . . . ?
C15' C10' C9' O8 -175.1(3) . . . . ?
C15' C10' C9' C8' 67.4(4) . . . . ?
C15' C10' C9' C11' -59.7(4) . . . . ?
C15' C10' C1' C2' -71.6(4) . . . . ?
C24 O3 C22 O4 67.5(3) . . . . ?
C24 O3 C22 C20 -50.5(3) . . . . ?
C14' C4' C3' O9 -163.2(3) . . . . ?
C14' C4' C3' C2' 73.6(4) . . . . ?
C13' C4' C3' O9 -46.5(4) . . . . ?
C13' C4' C3' C2' -169.8(4) . . . . ?
C10 C1 C2 C3 -56.6(5) . . . . ?
C10 C5 C6 C7 -58.8(4) . . . . ?
C10 C5 C4 C3 50.8(4) . . . . ?
C10 C5 C4 C13 168.3(4) . . . . ?
C10 C5 C4 C14 -71.7(5) . . . . ?
C12 C8 C9 O1 58.3(3) . . . . ?
C12 C8 C9 C11 -57.2(3) . . . . ?
C12 C8 C9 C10 175.4(3) . . . . ?
C12 C8 C7 C6 -176.9(3) . . . . ?
C7' C8' C9' O8 -64.7(3) . . . . ?
C7' C8' C9' C10' 51.6(4) . . . . ?
C7' C8' C9' C11' -179.3(3) . . . . ?
C4 C5 C6 C7 168.7(3) . . . . ?
C4 C5 C10 C9 -170.1(3) . . . . ?
C4 C5 C10 C15 70.5(4) . . . . ?
C4 C5 C10 C1 -52.1(4) . . . . ?
C4 C3 C2 C1 55.0(5) . . . . ?
C1' C10' C9' O8 -55.6(3) . . . . ?
C1' C10' C9' C8' -173.0(3) . . . . ?
C1' C10' C9' C11' 59.8(3) . . . . ?
C2 C1 C10 C9 171.3(3) . . . . ?
C2 C1 C10 C15 -70.8(4) . . . . ?
C2 C1 C10 C5 53.9(4) . . . . ?
C2 C3 C4 C5 -50.6(5) . . . . ?
C2 C3 C4 C13 -168.3(4) . . . . ?
C2 C3 C4 C14 75.7(5) . . . . ?

_platon_squeeze_details          
;
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 -0.034 0.000 492 131 ' '
2 0.000 -0.035 0.500 492 131 ' '
3 0.500 0.329 0.500 39 2 ' '
4 0.000 0.829 0.000 39 2 ' '
