# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_3589
_database_code_depnum_ccdc_archive 'CCDC 1548367'
_audit_update_record             
;
2017-05-07 deposited with the CCDC.
2017-08-23 downloaded from the CCDC.
;
_audit_creation_date             2015-11-06
_audit_creation_method           
;
  Olex2 1.1
  (compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_chemical_name_common            ?
_chemical_name_systematic        'secopierisformoside G'
_chemical_formula_moiety         'C31 H42 O14, C O, O'
_chemical_formula_sum            'C32 H48 O16'
_chemical_formula_weight         688.70
_chemical_absolute_configuration ad
_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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z'

_cell_length_a                   12.8374(3)
_cell_length_b                   10.8913(3)
_cell_length_c                   24.3599(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.441(2)
_cell_angle_gamma                90.00
_cell_volume                     3359.79(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10615
_cell_measurement_temperature    102.8
_cell_measurement_theta_max      70.9508
_cell_measurement_theta_min      3.4870
_exptl_absorpt_coefficient_mu    0.925
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86543
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ?
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            28272
_diffrn_reflns_theta_full        71.09
_diffrn_reflns_theta_max         71.09
_diffrn_reflns_theta_min         3.67
_diffrn_ambient_temperature      102.8
_diffrn_detector_area_resol_mean 16.0971
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega    7.00   60.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       -3.5000   45.0000 -150.0000 53

#__ type_ start__ end____ width___ exp.time_
  2 omega  -41.00    5.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       -3.5000  111.0000  120.0000 46

#__ type_ start__ end____ width___ exp.time_
  3 omega   67.00   94.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.8122   77.0000 -180.0000 27

#__ type_ start__ end____ width___ exp.time_
  4 omega  -31.00   50.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.8122  -37.0000  150.0000 81

#__ type_ start__ end____ width___ exp.time_
  5 omega   53.00   80.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.8122   37.0000  -30.0000 27

#__ type_ start__ end____ width___ exp.time_
  6 omega  -23.00   46.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.8122  -77.0000  -90.0000 69

#__ type_ start__ end____ width___ exp.time_
  7 omega   73.00  100.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.8122   77.0000 -120.0000 27

#__ type_ start__ end____ width___ exp.time_
  8 omega   12.00   46.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.8122   77.0000  -90.0000 34

#__ type_ start__ end____ width___ exp.time_
  9 omega  -28.00   53.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.8122  -37.0000    0.0000 81

#__ type_ start__ end____ width___ exp.time_
 10 omega   21.00   98.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.8122   37.0000  -60.0000 77

#__ type_ start__ end____ width___ exp.time_
 11 omega   14.00   53.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.8122   77.0000  -60.0000 39

#__ type_ start__ end____ width___ exp.time_
 12 omega   20.00   86.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.8122   37.0000    0.0000 66

#__ type_ start__ end____ width___ exp.time_
 13 omega  -31.00   56.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.8122  -37.0000   60.0000 87

#__ type_ start__ end____ width___ exp.time_
 14 omega  127.00  175.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -180.0000 48

#__ type_ start__ end____ width___ exp.time_
 15 omega   70.00   98.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   15.0000  -60.0000 28

#__ type_ start__ end____ width___ exp.time_
 16 omega   81.00  115.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -180.0000 34

#__ type_ start__ end____ width___ exp.time_
 17 omega  101.00  153.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000  -30.0000 52

#__ type_ start__ end____ width___ exp.time_
 18 omega  130.00  167.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -120.0000 37

#__ type_ start__ end____ width___ exp.time_
 19 omega  148.00  174.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   15.0000  -30.0000 26

#__ type_ start__ end____ width___ exp.time_
 20 omega   72.00   97.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   15.0000 -120.0000 25

#__ type_ start__ end____ width___ exp.time_
 21 omega  101.00  152.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000   30.0000 51

#__ type_ start__ end____ width___ exp.time_
 22 omega   81.00  107.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -120.0000 26

#__ type_ start__ end____ width___ exp.time_
 23 omega  117.00  143.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -90.0000 26

#__ type_ start__ end____ width___ exp.time_
 24 omega   88.00  114.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   34.0000  -31.0000 26

#__ type_ start__ end____ width___ exp.time_
 25 omega   93.00  119.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
 26 omega   71.00  103.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   15.0000  -90.0000 32

#__ type_ start__ end____ width___ exp.time_
 27 omega   81.00  107.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -90.0000 26

#__ type_ start__ end____ width___ exp.time_
 28 omega  108.00  134.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
 29 omega   71.00  132.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   15.0000  -30.0000 61

#__ type_ start__ end____ width___ exp.time_
 30 omega   44.00  121.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000  150.0000 77

#__ type_ start__ end____ width___ exp.time_
 31 omega  120.00  173.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -60.0000 53

#__ type_ start__ end____ width___ exp.time_
 32 omega   93.00  119.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000  -90.0000 26

#__ type_ start__ end____ width___ exp.time_
 33 omega   81.00  107.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
 34 omega   93.00  120.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000 -150.0000 27

#__ type_ start__ end____ width___ exp.time_
 35 omega   71.00  109.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   15.0000    0.0000 38

#__ type_ start__ end____ width___ exp.time_
 36 omega  128.00  174.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -150.0000 46

#__ type_ start__ end____ width___ exp.time_
 37 omega   89.00  114.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   34.0000 -170.0000 25

#__ type_ start__ end____ width___ exp.time_
 38 omega   93.00  119.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
 39 omega   81.00  112.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -150.0000 31

#__ type_ start__ end____ width___ exp.time_
 40 omega   56.00   86.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000 -150.0000 30

#__ type_ start__ end____ width___ exp.time_
 41 omega   81.00  175.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000    0.0000 94

#__ type_ start__ end____ width___ exp.time_
 42 omega  105.00  164.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   15.0000  120.0000 59
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0195628000
_diffrn_orient_matrix_UB_12      -0.0221472000
_diffrn_orient_matrix_UB_13      0.0633225000
_diffrn_orient_matrix_UB_21      0.1082203000
_diffrn_orient_matrix_UB_22      -0.0572944000
_diffrn_orient_matrix_UB_23      -0.0040580000
_diffrn_orient_matrix_UB_31      0.0520528000
_diffrn_orient_matrix_UB_32      0.1273767000
_diffrn_orient_matrix_UB_33      0.0092124000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_source                   'Enhance (Cu) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                11091
_reflns_number_total             11987
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_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         1.168
_refine_diff_density_min         -0.616
_refine_diff_density_rms         0.066
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.07(15)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     883
_refine_ls_number_reflns         11987
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0592
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1038P)²+1.7002P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1599
_refine_ls_wR_factor_ref         0.1658
_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 -0.07548(16) -0.9928(2) -0.20044(8) 0.0274(4) Uani 1 1 d . . .
O9 O 0.31181(16) -0.9290(2) -0.15655(9) 0.0296(5) Uani 1 1 d . . .
O8 O 0.17501(15) -0.9409(2) -0.09071(8) 0.0279(5) Uani 1 1 d . . .
O19 O 0.48246(17) -1.5812(2) -0.39125(9) 0.0294(5) Uani 1 1 d . . .
O5 O -0.01637(16) -0.9761(2) -0.08409(8) 0.0282(5) Uani 1 1 d . . .
O25 O 0.09747(17) -1.9074(2) -0.42161(10) 0.0331(5) Uani 1 1 d . . .
O18 O 0.56130(18) -1.9460(2) -0.42286(9) 0.0321(5) Uani 1 1 d . . .
H18 H 0.5580 -2.0098 -0.4409 0.048 Uiso 1 1 calc R . .
O27 O 0.26213(17) -1.8093(2) -0.46907(10) 0.0329(5) Uani 1 1 d . . .
O23 O 0.19781(18) -1.8252(2) -0.33210(9) 0.0308(5) Uani 1 1 d . . .
O1 O -0.25895(16) -1.1067(2) -0.18615(9) 0.0343(5) Uani 1 1 d . . .
O20 O 0.45094(19) -1.6060(2) -0.48448(9) 0.0342(5) Uani 1 1 d . . .
O13 O 0.27577(19) -1.1270(3) -0.04327(9) 0.0392(6) Uani 1 1 d . . .
O16 O 0.5728(2) -1.6874(2) -0.28797(9) 0.0372(5) Uani 1 1 d . . .
O11 O 0.44442(18) -1.0460(3) -0.08824(10) 0.0390(6) Uani 1 1 d . . .
O10 O 0.39263(19) -0.9048(2) -0.23121(10) 0.0380(6) Uani 1 1 d . . .
O24 O 0.13622(18) -1.9516(3) -0.27208(10) 0.0368(6) Uani 1 1 d . . .
O4 O 0.06423(18) -1.3373(2) -0.13339(11) 0.0367(5) Uani 1 1 d . . .
H4 H 0.0298 -1.4009 -0.1346 0.055 Uiso 1 1 calc R . .
O7 O 0.1083(2) -0.7746(2) -0.13823(10) 0.0391(6) Uani 1 1 d . . .
O21 O 0.30519(18) -1.6720(2) -0.38443(10) 0.0363(5) Uani 1 1 d . . .
O6 O 0.0497(2) -1.0677(3) -0.00303(10) 0.0436(6) Uani 1 1 d . . .
O26 O 0.0181(2) -2.0260(3) -0.49278(13) 0.0497(7) Uani 1 1 d . . .
O3 O -0.11797(18) -0.9532(3) -0.29099(10) 0.0427(6) Uani 1 1 d . . .
C15 C 0.4044(2) -1.1296(3) -0.13410(13) 0.0305(7) Uani 1 1 d . . .
C52 C 0.4597(2) -1.5406(3) -0.44394(13) 0.0292(7) Uani 1 1 d . . .
C11 C 0.1589(2) -1.2112(3) -0.19309(12) 0.0256(6) Uani 1 1 d . . .
H11 H 0.1392 -1.1594 -0.2260 0.031 Uiso 1 1 calc R . .
C5 C -0.0476(2) -1.2121(3) -0.20060(13) 0.0300(7) Uani 1 1 d . . .
H5 H -0.1045 -1.2697 -0.1965 0.036 Uiso 1 1 calc R . .
C10 C 0.2061(2) -1.1199(3) -0.14473(11) 0.0246(6) Uani 1 1 d . . .
C8 C 0.0247(2) -1.0721(3) -0.11534(12) 0.0236(6) Uani 1 1 d . . .
H8 H 0.0412 -1.1454 -0.0922 0.028 Uiso 1 1 calc R . .
C9 C 0.1261(2) -1.0210(3) -0.13473(12) 0.0246(6) Uani 1 1 d . . .
H9 H 0.1059 -0.9730 -0.1689 0.030 Uiso 1 1 calc R . .
O28 O 0.2988(2) -1.8754(3) -0.55118(11) 0.0521(7) Uani 1 1 d . . .
C7 C -0.0927(2) -1.0272(4) -0.25481(12) 0.0318(7) Uani 1 1 d . . .
C41 C 0.3524(2) -1.8861(3) -0.37794(12) 0.0273(6) Uani 1 1 d . . .
C39 C 0.4891(2) -1.7132(3) -0.38272(13) 0.0288(6) Uani 1 1 d . . .
H39 H 0.4939 -1.7545 -0.4180 0.035 Uiso 1 1 calc R . .
C26 C 0.3573(2) -0.8616(3) -0.19225(13) 0.0315(7) Uani 1 1 d . . .
C14 C 0.3055(2) -1.0600(3) -0.16526(13) 0.0269(6) Uani 1 1 d . . .
H14 H 0.3003 -1.0759 -0.2052 0.032 Uiso 1 1 calc R . .
C43 C 0.5554(2) -1.9741(3) -0.36551(13) 0.0298(6) Uani 1 1 d . . .
C21 C 0.0049(3) -0.9825(4) -0.02800(13) 0.0360(8) Uani 1 1 d . . .
C18 C 0.2506(2) -1.2947(3) -0.20681(13) 0.0300(7) Uani 1 1 d . . .
H18A H 0.2199 -1.3639 -0.2288 0.036 Uiso 1 1 calc R . .
H18B H 0.2918 -1.2481 -0.2296 0.036 Uiso 1 1 calc R . .
C49 C 0.3904(3) -2.1168(3) -0.36675(14) 0.0333(7) Uani 1 1 d . . .
H49A H 0.4474 -2.1762 -0.3618 0.040 Uiso 1 1 calc R . .
H49B H 0.3450 -2.1355 -0.3397 0.040 Uiso 1 1 calc R . .
O15 O 0.7740(2) -1.6627(3) -0.31356(13) 0.0538(7) Uani 1 1 d . . .
C42 C 0.4386(2) -1.9861(3) -0.35389(13) 0.0302(7) Uani 1 1 d . . .
H42 H 0.4450 -1.9781 -0.3134 0.036 Uiso 1 1 calc R . .
C23 C 0.1610(2) -0.8204(3) -0.09809(13) 0.0316(7) Uani 1 1 d . . .
O12 O 0.5656(2) -1.1778(3) -0.04382(13) 0.0581(8) Uani 1 1 d . . .
C17 C 0.3254(3) -1.3443(3) -0.15595(14) 0.0336(7) Uani 1 1 d . . .
H17A H 0.3887 -1.3762 -0.1678 0.040 Uiso 1 1 calc R . .
H17B H 0.2913 -1.4115 -0.1398 0.040 Uiso 1 1 calc R . .
O17 O 0.6090(2) -1.7357(3) -0.19813(11) 0.0498(7) Uani 1 1 d . . .
C4 C -0.0644(2) -1.0989(3) -0.16380(12) 0.0264(6) Uani 1 1 d . . .
C38 C 0.6067(3) -1.7663(4) -0.24568(14) 0.0380(8) Uani 1 1 d . . .
C45 C 0.2510(2) -1.9258(3) -0.35286(13) 0.0295(6) Uani 1 1 d . . .
H45 H 0.2735 -1.9826 -0.3220 0.035 Uiso 1 1 calc R . .
O22 O 0.3091(3) -1.5702(3) -0.30444(16) 0.0625(9) Uani 1 1 d . . .
C44 C 0.6176(3) -2.0936(4) -0.34975(16) 0.0391(8) Uani 1 1 d . . .
H44A H 0.6914 -2.0794 -0.3499 0.059 Uiso 1 1 calc R . .
H44B H 0.5926 -2.1566 -0.3762 0.059 Uiso 1 1 calc R . .
H44C H 0.6076 -2.1193 -0.3133 0.059 Uiso 1 1 calc R . .
C19 C 0.2546(2) -1.1995(3) -0.09405(12) 0.0291(6) Uani 1 1 d . . .
H19 H 0.2081 -1.2688 -0.0893 0.035 Uiso 1 1 calc R . .
C20 C 0.4905(3) -1.1512(4) -0.16932(15) 0.0386(8) Uani 1 1 d . . .
H20A H 0.5443 -1.2029 -0.1494 0.058 Uiso 1 1 calc R . .
H20B H 0.5209 -1.0739 -0.1772 0.058 Uiso 1 1 calc R . .
H20C H 0.4605 -1.1902 -0.2036 0.058 Uiso 1 1 calc R . .
C2 C -0.1698(2) -1.1131(3) -0.14171(12) 0.0307(7) Uani 1 1 d . . .
C40 C 0.3884(3) -1.7556(3) -0.36092(13) 0.0296(7) Uani 1 1 d . . .
H40 H 0.3998 -1.7490 -0.3203 0.036 Uiso 1 1 calc R . .
C57 C 0.1403(2) -1.8517(4) -0.29191(13) 0.0333(7) Uani 1 1 d . . .
C12 C 0.0566(2) -1.2877(3) -0.18788(14) 0.0312(7) Uani 1 1 d . . .
C53 C 0.4484(3) -1.4045(3) -0.44444(16) 0.0398(8) Uani 1 1 d . . .
H53A H 0.5154 -1.3674 -0.4467 0.060 Uiso 1 1 calc R . .
H53B H 0.4249 -1.3782 -0.4109 0.060 Uiso 1 1 calc R . .
H53C H 0.3978 -1.3802 -0.4760 0.060 Uiso 1 1 calc R . .
C35 C 0.5900(3) -1.7347(3) -0.34147(14) 0.0321(7) Uani 1 1 d . . .
C16 C 0.3566(2) -1.2449(3) -0.11151(13) 0.0294(6) Uani 1 1 d . . .
H16 H 0.4044 -1.2785 -0.0795 0.035 Uiso 1 1 calc R . .
C36 C 0.6214(3) -1.8738(3) -0.33158(13) 0.0322(7) Uani 1 1 d . . .
H36 H 0.6926 -1.8813 -0.3408 0.039 Uiso 1 1 calc R . .
C59 C 0.0222(3) -1.9337(4) -0.46534(15) 0.0407(8) Uani 1 1 d . . .
C48 C 0.3261(3) -2.1329(3) -0.42546(15) 0.0355(7) Uani 1 1 d . . .
H48A H 0.3743 -2.1418 -0.4520 0.043 Uiso 1 1 calc R . .
H48B H 0.2848 -2.2077 -0.4264 0.043 Uiso 1 1 calc R . .
C24 C 0.2232(3) -0.7510(4) -0.04954(15) 0.0399(8) Uani 1 1 d . . .
H24A H 0.2095 -0.7880 -0.0152 0.048 Uiso 1 1 calc R . .
H24B H 0.2979 -0.7605 -0.0508 0.048 Uiso 1 1 calc R . .
O29 O -0.0787(3) -1.5177(4) -0.11753(16) 0.0726(10) Uani 1 1 d . . .
C1 C -0.2420(2) -1.0094(4) -0.14394(13) 0.0363(8) Uani 1 1 d . . .
H1A H -0.2176 -0.9302 -0.1549 0.044 Uiso 1 1 calc R . .
H1B H -0.2893 -1.0063 -0.1167 0.044 Uiso 1 1 calc R . .
C50 C 0.3207(2) -1.9107(3) -0.44135(13) 0.0303(7) Uani 1 1 d . . .
H50 H 0.3835 -1.9275 -0.4582 0.036 Uiso 1 1 calc R . .
C46 C 0.1781(3) -1.9977(3) -0.39984(14) 0.0330(7) Uani 1 1 d . . .
C6 C -0.0742(3) -1.1615(4) -0.25999(14) 0.0393(8) Uani 1 1 d . . .
H6A H -0.0162 -1.1759 -0.2802 0.047 Uiso 1 1 calc R . .
H6B H -0.1370 -1.2011 -0.2798 0.047 Uiso 1 1 calc R . .
C28 C 0.5186(3) -1.0828(5) -0.04571(18) 0.0493(10) Uani 1 1 d . . .
O14 O 0.2755(3) -1.3032(4) 0.00680(13) 0.0635(9) Uani 1 1 d . . .
C54 C 0.2737(4) -1.5855(4) -0.3530(2) 0.0500(11) Uani 1 1 d . . .
C61 C 0.2578(3) -1.8034(4) -0.52428(15) 0.0378(8) Uani 1 1 d . . .
C3 C -0.1745(3) -1.2121(4) -0.09898(15) 0.0410(9) Uani 1 1 d . . .
H3A H -0.1598 -1.2902 -0.1143 0.062 Uiso 1 1 calc R . .
H3B H -0.2437 -1.2136 -0.0889 0.062 Uiso 1 1 calc R . .
H3C H -0.1231 -1.1955 -0.0666 0.062 Uiso 1 1 calc R . .
C62 C 0.1968(3) -1.6919(4) -0.54778(16) 0.0482(10) Uani 1 1 d . . .
H62A H 0.2435 -1.6226 -0.5458 0.072 Uiso 1 1 calc R . .
H62B H 0.1416 -1.6751 -0.5266 0.072 Uiso 1 1 calc R . .
H62C H 0.1665 -1.7069 -0.5859 0.072 Uiso 1 1 calc R . .
C33 C 0.6846(3) -1.6643(4) -0.35794(15) 0.0378(8) Uani 1 1 d . . .
C58 C 0.0826(3) -1.7397(4) -0.27635(16) 0.0424(8) Uani 1 1 d . . .
H58A H 0.0120 -1.7394 -0.2968 0.064 Uiso 1 1 calc R . .
H58B H 0.1189 -1.6671 -0.2851 0.064 Uiso 1 1 calc R . .
H58C H 0.0801 -1.7413 -0.2372 0.064 Uiso 1 1 calc R . .
C47 C 0.2520(3) -2.0252(3) -0.44302(13) 0.0331(7) Uani 1 1 d . . .
H47 H 0.2113 -2.0383 -0.4803 0.040 Uiso 1 1 calc R . .
C13 C 0.0407(3) -1.3944(4) -0.2299(2) 0.0487(10) Uani 1 1 d . . .
H13A H -0.0289 -1.4278 -0.2314 0.073 Uiso 1 1 calc R . .
H13B H 0.0922 -1.4571 -0.2183 0.073 Uiso 1 1 calc R . .
H13C H 0.0490 -1.3647 -0.2660 0.073 Uiso 1 1 calc R . .
O31 O 0.4456(4) -1.3583(4) -0.28930(17) 0.0813(11) Uani 1 1 d . . .
C37 C 0.6345(3) -1.8868(4) -0.26830(14) 0.0384(8) Uani 1 1 d . . .
H37A H 0.5883 -1.9507 -0.2584 0.046 Uiso 1 1 calc R . .
H37B H 0.7068 -1.9085 -0.2532 0.046 Uiso 1 1 calc R . .
C51 C 0.1241(3) -2.1103(4) -0.37992(16) 0.0428(8) Uani 1 1 d . . .
H51A H 0.0936 -2.1586 -0.4114 0.064 Uiso 1 1 calc R . .
H51B H 0.0696 -2.0844 -0.3598 0.064 Uiso 1 1 calc R . .
H51C H 0.1752 -2.1586 -0.3560 0.064 Uiso 1 1 calc R . .
C30 C 0.2818(3) -1.1941(5) 0.00538(15) 0.0475(11) Uani 1 1 d . . .
C22 C -0.0360(3) -0.8707(5) -0.00333(18) 0.0523(11) Uani 1 1 d . . .
H22A H -0.1117 -0.8727 -0.0095 0.078 Uiso 1 1 calc R . .
H22B H -0.0124 -0.7988 -0.0205 0.078 Uiso 1 1 calc R . .
H22C H -0.0100 -0.8686 0.0359 0.078 Uiso 1 1 calc R . .
C60 C -0.0567(3) -1.8307(5) -0.47451(19) 0.0525(10) Uani 1 1 d . . .
H60A H -0.0218 -1.7563 -0.4824 0.079 Uiso 1 1 calc R . .
H60B H -0.0880 -1.8196 -0.4416 0.079 Uiso 1 1 calc R . .
H60C H -0.1108 -1.8503 -0.5054 0.079 Uiso 1 1 calc R . .
C34 C 0.7101(3) -1.6921(4) -0.41452(16) 0.0427(8) Uani 1 1 d . . .
H34A H 0.7163 -1.7793 -0.4188 0.064 Uiso 1 1 calc R . .
H34B H 0.7757 -1.6535 -0.4186 0.064 Uiso 1 1 calc R . .
H34C H 0.6548 -1.6612 -0.4424 0.064 Uiso 1 1 calc R . .
C27 C 0.3581(3) -0.7291(4) -0.17809(18) 0.0461(9) Uani 1 1 d . . .
H27A H 0.4079 -0.7147 -0.1448 0.069 Uiso 1 1 calc R . .
H27B H 0.2890 -0.7046 -0.1723 0.069 Uiso 1 1 calc R . .
H27C H 0.3781 -0.6822 -0.2081 0.069 Uiso 1 1 calc R . .
C32 C 0.7180(4) -1.5485(5) -0.33025(19) 0.0554(11) Uani 1 1 d . . .
H32A H 0.6739 -1.5139 -0.3054 0.066 Uiso 1 1 calc R . .
H32B H 0.7527 -1.4887 -0.3506 0.066 Uiso 1 1 calc R . .
C25 C 0.1988(4) -0.6196(5) -0.0484(2) 0.0558(11) Uani 1 1 d . . .
H25A H 0.2419 -0.5821 -0.0169 0.084 Uiso 1 1 calc R . .
H25B H 0.1257 -0.6090 -0.0456 0.084 Uiso 1 1 calc R . .
H25C H 0.2130 -0.5817 -0.0820 0.084 Uiso 1 1 calc R . .
C29 C 0.5342(4) -0.9852(6) -0.0018(2) 0.0769(17) Uani 1 1 d . . .
H29A H 0.4692 -0.9414 -0.0020 0.115 Uiso 1 1 calc R . .
H29B H 0.5879 -0.9291 -0.0091 0.115 Uiso 1 1 calc R . .
H29C H 0.5554 -1.0224 0.0340 0.115 Uiso 1 1 calc R . .
O32 O 0.8763(4) -1.6986(8) -0.1907(3) 0.141(3) Uani 1 1 d . . .
C55 C 0.1869(5) -1.5108(6) -0.3857(3) 0.090(2) Uani 1 1 d . . .
H55A H 0.2217 -1.4565 -0.4086 0.108 Uiso 1 1 calc R . .
H55B H 0.1464 -1.5683 -0.4112 0.108 Uiso 1 1 calc R . .
C31 C 0.3024(4) -1.1093(8) 0.05449(17) 0.082(2) Uani 1 1 d . . .
H31A H 0.2971 -1.0257 0.0418 0.123 Uiso 1 1 calc R . .
H31B H 0.3720 -1.1240 0.0747 0.123 Uiso 1 1 calc R . .
H31C H 0.2512 -1.1240 0.0784 0.123 Uiso 1 1 calc R . .
O30 O 0.6611(6) -1.3332(8) -0.2337(4) 0.163(3) Uani 1 1 d . . .
C64 C 0.6691(9) -1.4478(13) -0.1814(4) 0.144(4) Uani 1 1 d . . .
C63 C -0.0261(7) -1.5767(8) -0.1485(4) 0.103(2) Uani 1 1 d . . .
C56 C 0.1143(10) -1.4403(13) -0.3664(4) 0.166(6) Uani 1 1 d . . .
H56A H 0.1485 -1.3911 -0.3360 0.248 Uiso 1 1 calc R . .
H56B H 0.0624 -1.4919 -0.3538 0.248 Uiso 1 1 calc R . .
H56C H 0.0806 -1.3877 -0.3957 0.248 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 C7 1.359(4) . ?
O2 C4 1.452(4) . ?
O9 C26 1.343(4) . ?
O9 C14 1.443(4) . ?
O8 C9 1.444(4) . ?
O8 C23 1.333(4) . ?
O19 C52 1.344(4) . ?
O19 C39 1.453(4) . ?
O5 C8 1.443(4) . ?
O5 C21 1.351(4) . ?
O25 C59 1.346(4) . ?
O25 C46 1.463(4) . ?
O18 H18 0.8200 . ?
O18 C43 1.444(4) . ?
O27 C50 1.440(4) . ?
O27 C61 1.339(4) . ?
O23 C45 1.426(4) . ?
O23 C57 1.351(4) . ?
O1 C2 1.442(4) . ?
O1 C1 1.468(5) . ?
O20 C52 1.208(4) . ?
O13 C19 1.455(4) . ?
O13 C30 1.383(5) . ?
O16 C38 1.357(4) . ?
O16 C35 1.451(4) . ?
O11 C15 1.467(4) . ?
O11 C28 1.348(5) . ?
O10 C26 1.212(4) . ?
O24 C57 1.194(4) . ?
O4 H4 0.8200 . ?
O4 C12 1.422(4) . ?
O7 C23 1.202(4) . ?
O21 C40 1.448(4) . ?
O21 C54 1.318(5) . ?
O6 C21 1.203(5) . ?
O26 C59 1.204(5) . ?
O3 C7 1.199(4) . ?
C15 C14 1.564(4) . ?
C15 C20 1.524(4) . ?
C15 C16 1.539(5) . ?
C52 C53 1.489(5) . ?
C11 H11 0.9800 . ?
C11 C10 1.584(4) . ?
C11 C18 1.566(4) . ?
C11 C12 1.578(4) . ?
C5 H5 0.9800 . ?
C5 C4 1.560(5) . ?
C5 C12 1.558(4) . ?
C5 C6 1.533(5) . ?
C10 C9 1.535(4) . ?
C10 C14 1.585(4) . ?
C10 C19 1.553(4) . ?
C8 H8 0.9800 . ?
C8 C9 1.559(4) . ?
C8 C4 1.531(4) . ?
C9 H9 0.9800 . ?
O28 C61 1.197(5) . ?
C7 C6 1.490(6) . ?
C41 C42 1.594(4) . ?
C41 C45 1.586(4) . ?
C41 C40 1.530(5) . ?
C41 C50 1.555(4) . ?
C39 H39 0.9800 . ?
C39 C40 1.547(4) . ?
C39 C35 1.522(5) . ?
C26 C27 1.484(5) . ?
C14 H14 0.9800 . ?
C43 C42 1.577(4) . ?
C43 C44 1.543(5) . ?
C43 C36 1.538(5) . ?
C21 C22 1.490(6) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C17 1.536(5) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C49 C42 1.563(5) . ?
C49 C48 1.539(5) . ?
O15 C33 1.441(4) . ?
O15 C32 1.461(6) . ?
C42 H42 0.9800 . ?
C23 C24 1.515(5) . ?
O12 C28 1.195(6) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C16 1.537(5) . ?
O17 C38 1.201(5) . ?
C4 C2 1.544(4) . ?
C38 C37 1.490(5) . ?
C45 H45 0.9800 . ?
C45 C46 1.565(5) . ?
O22 C54 1.207(6) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C19 H19 0.9800 . ?
C19 C16 1.524(4) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C2 C1 1.457(5) . ?
C2 C3 1.507(5) . ?
C40 H40 0.9800 . ?
C57 C58 1.507(5) . ?
C12 C13 1.539(5) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C35 C36 1.576(5) . ?
C35 C33 1.544(5) . ?
C16 H16 0.9800 . ?
C36 H36 0.9800 . ?
C36 C37 1.529(5) . ?
C59 C60 1.504(6) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 C47 1.526(5) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.466(7) . ?
O29 C63 1.267(9) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C50 H50 0.9800 . ?
C50 C47 1.524(5) . ?
C46 C47 1.557(4) . ?
C46 C51 1.526(5) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C28 C29 1.499(7) . ?
O14 C30 1.192(6) . ?
C54 C55 1.500(7) . ?
C61 C62 1.506(5) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C33 C34 1.499(5) . ?
C33 C32 1.461(6) . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C47 H47 0.9800 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C30 C31 1.500(7) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C55 C56 1.350(10) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
O30 C64 1.775(16) . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 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
C7 O2 C4 111.3(3) . . ?
C26 O9 C14 117.7(2) . . ?
C23 O8 C9 117.5(2) . . ?
C52 O19 C39 117.4(2) . . ?
C21 O5 C8 117.8(3) . . ?
C59 O25 C46 121.1(3) . . ?
C43 O18 H18 109.5 . . ?
C61 O27 C50 116.1(3) . . ?
C57 O23 C45 116.3(3) . . ?
C2 O1 C1 60.1(2) . . ?
C30 O13 C19 114.7(3) . . ?
C38 O16 C35 112.4(3) . . ?
C28 O11 C15 121.0(3) . . ?
C12 O4 H4 109.5 . . ?
C54 O21 C40 119.8(3) . . ?
O11 C15 C14 102.9(3) . . ?
O11 C15 C20 109.2(3) . . ?
O11 C15 C16 110.2(3) . . ?
C20 C15 C14 114.0(3) . . ?
C20 C15 C16 116.3(3) . . ?
C16 C15 C14 103.3(2) . . ?
O19 C52 C53 110.0(3) . . ?
O20 C52 O19 124.3(3) . . ?
O20 C52 C53 125.8(3) . . ?
C10 C11 H11 105.2 . . ?
C18 C11 H11 105.2 . . ?
C18 C11 C10 108.3(2) . . ?
C18 C11 C12 112.0(3) . . ?
C12 C11 H11 105.2 . . ?
C12 C11 C10 119.5(2) . . ?
C4 C5 H5 105.8 . . ?
C12 C5 H5 105.8 . . ?
C12 C5 C4 119.9(3) . . ?
C6 C5 H5 105.8 . . ?
C6 C5 C4 103.2(3) . . ?
C6 C5 C12 115.4(3) . . ?
C11 C10 C14 104.7(2) . . ?
C9 C10 C11 112.0(2) . . ?
C9 C10 C14 110.8(3) . . ?
C9 C10 C19 117.2(2) . . ?
C19 C10 C11 107.1(3) . . ?
C19 C10 C14 104.0(2) . . ?
O5 C8 H8 110.6 . . ?
O5 C8 C9 107.3(2) . . ?
O5 C8 C4 104.7(2) . . ?
C9 C8 H8 110.6 . . ?
C4 C8 H8 110.6 . . ?
C4 C8 C9 112.9(2) . . ?
O8 C9 C10 108.7(2) . . ?
O8 C9 C8 105.9(2) . . ?
O8 C9 H9 109.3 . . ?
C10 C9 C8 114.3(3) . . ?
C10 C9 H9 109.3 . . ?
C8 C9 H9 109.3 . . ?
O2 C7 C6 110.5(3) . . ?
O3 C7 O2 120.8(4) . . ?
O3 C7 C6 128.7(3) . . ?
C45 C41 C42 103.6(2) . . ?
C40 C41 C42 112.0(3) . . ?
C40 C41 C45 112.3(3) . . ?
C40 C41 C50 116.6(3) . . ?
C50 C41 C42 107.5(2) . . ?
C50 C41 C45 103.8(2) . . ?
O19 C39 H39 109.8 . . ?
O19 C39 C40 108.2(2) . . ?
O19 C39 C35 105.7(3) . . ?
C40 C39 H39 109.8 . . ?
C35 C39 H39 109.8 . . ?
C35 C39 C40 113.4(3) . . ?
O9 C26 C27 111.6(3) . . ?
O10 C26 O9 123.6(3) . . ?
O10 C26 C27 124.8(3) . . ?
O9 C14 C15 112.7(2) . . ?
O9 C14 C10 112.9(2) . . ?
O9 C14 H14 108.3 . . ?
C15 C14 C10 106.2(3) . . ?
C15 C14 H14 108.3 . . ?
C10 C14 H14 108.3 . . ?
O18 C43 C42 113.2(2) . . ?
O18 C43 C44 108.2(3) . . ?
O18 C43 C36 104.9(3) . . ?
C44 C43 C42 110.7(3) . . ?
C36 C43 C42 114.8(3) . . ?
C36 C43 C44 104.4(3) . . ?
O5 C21 C22 109.9(3) . . ?
O6 C21 O5 123.5(3) . . ?
O6 C21 C22 126.6(3) . . ?
C11 C18 H18A 108.5 . . ?
C11 C18 H18B 108.5 . . ?
H18A C18 H18B 107.5 . . ?
C17 C18 C11 115.1(2) . . ?
C17 C18 H18A 108.5 . . ?
C17 C18 H18B 108.5 . . ?
H49A C49 H49B 107.5 . . ?
C42 C49 H49A 108.5 . . ?
C42 C49 H49B 108.5 . . ?
C48 C49 H49A 108.5 . . ?
C48 C49 H49B 108.5 . . ?
C48 C49 C42 115.1(3) . . ?
C33 O15 C32 60.4(3) . . ?
C41 C42 H42 104.4 . . ?
C43 C42 C41 120.0(3) . . ?
C43 C42 H42 104.4 . . ?
C49 C42 C41 108.7(3) . . ?
C49 C42 C43 113.4(3) . . ?
C49 C42 H42 104.4 . . ?
O8 C23 C24 110.1(3) . . ?
O7 C23 O8 124.3(3) . . ?
O7 C23 C24 125.6(3) . . ?
C18 C17 H17A 109.2 . . ?
C18 C17 H17B 109.2 . . ?
C18 C17 C16 112.2(3) . . ?
H17A C17 H17B 107.9 . . ?
C16 C17 H17A 109.2 . . ?
C16 C17 H17B 109.2 . . ?
O2 C4 C5 106.5(2) . . ?
O2 C4 C8 107.9(2) . . ?
O2 C4 C2 106.9(2) . . ?
C8 C4 C5 116.0(3) . . ?
C8 C4 C2 109.7(2) . . ?
C2 C4 C5 109.4(3) . . ?
O16 C38 C37 110.1(3) . . ?
O17 C38 O16 120.8(4) . . ?
O17 C38 C37 129.2(4) . . ?
O23 C45 C41 113.5(3) . . ?
O23 C45 H45 108.1 . . ?
O23 C45 C46 112.3(3) . . ?
C41 C45 H45 108.1 . . ?
C46 C45 C41 106.6(3) . . ?
C46 C45 H45 108.1 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O13 C19 C10 111.5(3) . . ?
O13 C19 H19 110.5 . . ?
O13 C19 C16 111.3(2) . . ?
C10 C19 H19 110.5 . . ?
C16 C19 C10 102.1(2) . . ?
C16 C19 H19 110.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O1 C2 C4 111.5(2) . . ?
O1 C2 C1 60.8(2) . . ?
O1 C2 C3 115.9(3) . . ?
C1 C2 C4 119.9(3) . . ?
C1 C2 C3 118.9(3) . . ?
C3 C2 C4 116.7(3) . . ?
O21 C40 C41 107.8(3) . . ?
O21 C40 C39 106.3(2) . . ?
O21 C40 H40 109.3 . . ?
C41 C40 C39 114.6(3) . . ?
C41 C40 H40 109.3 . . ?
C39 C40 H40 109.3 . . ?
O23 C57 C58 111.0(3) . . ?
O24 C57 O23 123.6(3) . . ?
O24 C57 C58 125.4(3) . . ?
O4 C12 C11 110.2(3) . . ?
O4 C12 C5 108.2(2) . . ?
O4 C12 C13 108.3(3) . . ?
C5 C12 C11 113.8(3) . . ?
C13 C12 C11 111.5(3) . . ?
C13 C12 C5 104.5(3) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
O16 C35 C39 107.4(3) . . ?
O16 C35 C36 106.0(3) . . ?
O16 C35 C33 107.4(3) . . ?
C39 C35 C36 114.6(3) . . ?
C39 C35 C33 111.9(3) . . ?
C33 C35 C36 109.0(3) . . ?
C15 C16 H16 110.7 . . ?
C17 C16 C15 113.3(3) . . ?
C17 C16 H16 110.7 . . ?
C19 C16 C15 104.3(3) . . ?
C19 C16 C17 106.8(2) . . ?
C19 C16 H16 110.7 . . ?
C43 C36 C35 119.8(3) . . ?
C43 C36 H36 105.7 . . ?
C35 C36 H36 105.7 . . ?
C37 C36 C43 115.8(3) . . ?
C37 C36 C35 103.1(3) . . ?
C37 C36 H36 105.7 . . ?
O25 C59 C60 109.7(3) . . ?
O26 C59 O25 125.3(4) . . ?
O26 C59 C60 125.0(4) . . ?
C49 C48 H48A 109.0 . . ?
C49 C48 H48B 109.0 . . ?
H48A C48 H48B 107.8 . . ?
C47 C48 C49 112.8(3) . . ?
C47 C48 H48A 109.0 . . ?
C47 C48 H48B 109.0 . . ?
C23 C24 H24A 108.6 . . ?
C23 C24 H24B 108.6 . . ?
H24A C24 H24B 107.6 . . ?
C25 C24 C23 114.5(4) . . ?
C25 C24 H24A 108.6 . . ?
C25 C24 H24B 108.6 . . ?
O1 C1 H1A 117.9 . . ?
O1 C1 H1B 117.9 . . ?
C2 C1 O1 59.1(2) . . ?
C2 C1 H1A 117.9 . . ?
C2 C1 H1B 117.9 . . ?
H1A C1 H1B 115.0 . . ?
O27 C50 C41 111.4(3) . . ?
O27 C50 H50 110.4 . . ?
O27 C50 C47 111.1(3) . . ?
C41 C50 H50 110.4 . . ?
C47 C50 C41 102.9(2) . . ?
C47 C50 H50 110.4 . . ?
O25 C46 C45 103.4(3) . . ?
O25 C46 C47 111.0(3) . . ?
O25 C46 C51 108.9(3) . . ?
C47 C46 C45 103.4(3) . . ?
C51 C46 C45 114.7(3) . . ?
C51 C46 C47 114.8(3) . . ?
C5 C6 H6A 110.4 . . ?
C5 C6 H6B 110.4 . . ?
C7 C6 C5 106.7(3) . . ?
C7 C6 H6A 110.4 . . ?
C7 C6 H6B 110.4 . . ?
H6A C6 H6B 108.6 . . ?
O11 C28 C29 109.4(4) . . ?
O12 C28 O11 125.2(4) . . ?
O12 C28 C29 125.4(4) . . ?
O21 C54 C55 110.5(5) . . ?
O22 C54 O21 124.5(4) . . ?
O22 C54 C55 125.0(4) . . ?
O27 C61 C62 110.7(3) . . ?
O28 C61 O27 124.7(3) . . ?
O28 C61 C62 124.6(3) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
O15 C33 C35 112.0(3) . . ?
O15 C33 C34 115.2(3) . . ?
O15 C33 C32 60.4(3) . . ?
C34 C33 C35 116.0(3) . . ?
C32 C33 C35 119.5(3) . . ?
C32 C33 C34 120.5(4) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C48 C47 C46 112.3(3) . . ?
C48 C47 H47 111.2 . . ?
C50 C47 C48 106.9(3) . . ?
C50 C47 C46 103.8(3) . . ?
C50 C47 H47 111.2 . . ?
C46 C47 H47 111.2 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C38 C37 C36 107.3(3) . . ?
C38 C37 H37A 110.3 . . ?
C38 C37 H37B 110.3 . . ?
C36 C37 H37A 110.3 . . ?
C36 C37 H37B 110.3 . . ?
H37A C37 H37B 108.5 . . ?
C46 C51 H51A 109.5 . . ?
C46 C51 H51B 109.5 . . ?
C46 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O13 C30 C31 109.6(5) . . ?
O14 C30 O13 123.8(4) . . ?
O14 C30 C31 126.5(5) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O15 C32 H32A 117.9 . . ?
O15 C32 H32B 117.9 . . ?
C33 C32 O15 59.1(3) . . ?
C33 C32 H32A 117.9 . . ?
C33 C32 H32B 117.9 . . ?
H32A C32 H32B 115.0 . . ?
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 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C54 C55 H55A 105.3 . . ?
C54 C55 H55B 105.3 . . ?
H55A C55 H55B 106.0 . . ?
C56 C55 C54 128.2(7) . . ?
C56 C55 H55A 105.3 . . ?
C56 C55 H55B 105.3 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 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 C7 C6 C5 2.8(3) . . . . ?
O2 C4 C2 O1 48.3(4) . . . . ?
O2 C4 C2 C1 -19.5(4) . . . . ?
O2 C4 C2 C3 -175.4(3) . . . . ?
O8 C23 C24 C25 -169.6(3) . . . . ?
O19 C39 C40 O21 30.2(3) . . . . ?
O19 C39 C40 C41 149.2(3) . . . . ?
O19 C39 C35 O16 69.8(3) . . . . ?
O19 C39 C35 C36 -172.7(2) . . . . ?
O19 C39 C35 C33 -47.9(3) . . . . ?
O5 C8 C9 O8 34.3(3) . . . . ?
O5 C8 C9 C10 153.9(2) . . . . ?
O5 C8 C4 O2 68.5(3) . . . . ?
O5 C8 C4 C5 -172.2(2) . . . . ?
O5 C8 C4 C2 -47.6(3) . . . . ?
O25 C46 C47 C48 -171.2(3) . . . . ?
O25 C46 C47 C50 73.7(3) . . . . ?
O18 C43 C42 C41 -45.9(4) . . . . ?
O18 C43 C42 C49 84.9(3) . . . . ?
O18 C43 C36 C35 59.4(3) . . . . ?
O18 C43 C36 C37 -176.1(3) . . . . ?
O27 C50 C47 C48 166.9(2) . . . . ?
O27 C50 C47 C46 -74.2(3) . . . . ?
O23 C45 C46 O25 23.2(3) . . . . ?
O23 C45 C46 C47 139.0(3) . . . . ?
O23 C45 C46 C51 -95.2(3) . . . . ?
O13 C19 C16 C15 -73.4(3) . . . . ?
O13 C19 C16 C17 166.4(3) . . . . ?
O16 C38 C37 C36 3.8(4) . . . . ?
O16 C35 C36 C43 122.3(3) . . . . ?
O16 C35 C36 C37 -8.1(3) . . . . ?
O16 C35 C33 O15 49.9(4) . . . . ?
O16 C35 C33 C34 -175.1(3) . . . . ?
O16 C35 C33 C32 -17.6(4) . . . . ?
O11 C15 C14 O9 24.8(3) . . . . ?
O11 C15 C14 C10 -99.4(3) . . . . ?
O11 C15 C16 C17 -172.8(2) . . . . ?
O11 C15 C16 C19 71.5(3) . . . . ?
O7 C23 C24 C25 11.9(5) . . . . ?
O21 C54 C55 C56 158.9(10) . . . . ?
O3 C7 C6 C5 -178.0(3) . . . . ?
C15 O11 C28 O12 8.2(6) . . . . ?
C15 O11 C28 C29 -172.8(4) . . . . ?
C52 O19 C39 C40 -105.1(3) . . . . ?
C52 O19 C39 C35 133.2(3) . . . . ?
C11 C10 C9 O8 -179.4(2) . . . . ?
C11 C10 C9 C8 62.6(3) . . . . ?
C11 C10 C14 O9 135.6(3) . . . . ?
C11 C10 C14 C15 -100.3(3) . . . . ?
C11 C10 C19 O13 -165.4(2) . . . . ?
C11 C10 C19 C16 75.6(3) . . . . ?
C11 C18 C17 C16 -44.2(4) . . . . ?
C5 C4 C2 O1 -66.6(4) . . . . ?
C5 C4 C2 C1 -134.5(3) . . . . ?
C5 C4 C2 C3 69.7(4) . . . . ?
C10 C11 C18 C17 43.4(4) . . . . ?
C10 C11 C12 O4 -44.2(4) . . . . ?
C10 C11 C12 C5 77.5(4) . . . . ?
C10 C11 C12 C13 -164.6(3) . . . . ?
C10 C19 C16 C15 45.8(3) . . . . ?
C10 C19 C16 C17 -74.4(3) . . . . ?
C8 O5 C21 O6 -5.2(5) . . . . ?
C8 O5 C21 C22 175.2(3) . . . . ?
C8 C4 C2 O1 165.1(3) . . . . ?
C8 C4 C2 C1 97.3(3) . . . . ?
C8 C4 C2 C3 -58.6(4) . . . . ?
C9 O8 C23 O7 2.0(4) . . . . ?
C9 O8 C23 C24 -176.5(2) . . . . ?
C9 C10 C14 O9 14.7(3) . . . . ?
C9 C10 C14 C15 138.8(2) . . . . ?
C9 C10 C19 O13 -38.5(3) . . . . ?
C9 C10 C19 C16 -157.5(3) . . . . ?
C9 C8 C4 O2 -47.9(3) . . . . ?
C9 C8 C4 C5 71.4(3) . . . . ?
C9 C8 C4 C2 -164.0(3) . . . . ?
C7 O2 C4 C5 14.3(3) . . . . ?
C7 O2 C4 C8 139.5(2) . . . . ?
C7 O2 C4 C2 -102.6(3) . . . . ?
C41 C45 C46 O25 -101.6(3) . . . . ?
C41 C45 C46 C47 14.2(3) . . . . ?
C41 C45 C46 C51 139.9(3) . . . . ?
C41 C50 C47 C48 -73.8(3) . . . . ?
C41 C50 C47 C46 45.1(3) . . . . ?
C39 O19 C52 O20 -4.8(4) . . . . ?
C39 O19 C52 C53 175.9(3) . . . . ?
C39 C35 C36 C43 3.9(4) . . . . ?
C39 C35 C36 C37 -126.5(3) . . . . ?
C39 C35 C33 O15 167.6(3) . . . . ?
C39 C35 C33 C34 -57.4(4) . . . . ?
C39 C35 C33 C32 100.1(4) . . . . ?
C26 O9 C14 C15 89.6(3) . . . . ?
C26 O9 C14 C10 -150.0(3) . . . . ?
C14 O9 C26 O10 0.3(5) . . . . ?
C14 O9 C26 C27 -180.0(3) . . . . ?
C14 C15 C16 C17 77.8(3) . . . . ?
C14 C15 C16 C19 -37.9(3) . . . . ?
C14 C10 C9 O8 -62.9(3) . . . . ?
C14 C10 C9 C8 179.0(2) . . . . ?
C14 C10 C19 O13 84.1(3) . . . . ?
C14 C10 C19 C16 -34.9(3) . . . . ?
C43 C36 C37 C38 -129.9(3) . . . . ?
C21 O5 C8 C9 -100.0(3) . . . . ?
C21 O5 C8 C4 139.8(3) . . . . ?
C18 C11 C10 C9 171.0(2) . . . . ?
C18 C11 C10 C14 50.9(3) . . . . ?
C18 C11 C10 C19 -59.2(3) . . . . ?
C18 C11 C12 O4 84.0(3) . . . . ?
C18 C11 C12 C5 -154.2(3) . . . . ?
C18 C11 C12 C13 -36.3(4) . . . . ?
C18 C17 C16 C15 -54.7(3) . . . . ?
C18 C17 C16 C19 59.5(3) . . . . ?
C49 C48 C47 C50 59.3(4) . . . . ?
C49 C48 C47 C46 -53.9(4) . . . . ?
C42 C41 C45 O23 136.3(3) . . . . ?
C42 C41 C45 C46 -99.6(3) . . . . ?
C42 C41 C40 O21 -179.8(2) . . . . ?
C42 C41 C40 C39 62.1(3) . . . . ?
C42 C41 C50 O27 -166.7(2) . . . . ?
C42 C41 C50 C47 74.2(3) . . . . ?
C42 C43 C36 C35 -65.5(4) . . . . ?
C42 C43 C36 C37 59.1(4) . . . . ?
C42 C49 C48 C47 -44.0(4) . . . . ?
C23 O8 C9 C10 135.6(3) . . . . ?
C23 O8 C9 C8 -101.2(3) . . . . ?
O17 C38 C37 C36 -177.8(4) . . . . ?
C4 O2 C7 O3 169.8(3) . . . . ?
C4 O2 C7 C6 -11.0(3) . . . . ?
C4 C5 C12 O4 61.2(4) . . . . ?
C4 C5 C12 C11 -61.6(4) . . . . ?
C4 C5 C12 C13 176.5(3) . . . . ?
C4 C5 C6 C7 5.5(3) . . . . ?
C4 C8 C9 O8 149.1(3) . . . . ?
C4 C8 C9 C10 -91.2(3) . . . . ?
C4 C2 C1 O1 99.4(3) . . . . ?
C38 O16 C35 C39 134.4(3) . . . . ?
C38 O16 C35 C36 11.3(4) . . . . ?
C38 O16 C35 C33 -105.1(3) . . . . ?
C45 O23 C57 O24 3.4(5) . . . . ?
C45 O23 C57 C58 -176.3(3) . . . . ?
C45 C41 C42 C43 -175.4(3) . . . . ?
C45 C41 C42 C49 51.8(3) . . . . ?
C45 C41 C40 O21 -63.6(3) . . . . ?
C45 C41 C40 C39 178.2(2) . . . . ?
C45 C41 C50 O27 84.0(3) . . . . ?
C45 C41 C50 C47 -35.2(3) . . . . ?
C45 C46 C47 C48 78.5(3) . . . . ?
C45 C46 C47 C50 -36.6(3) . . . . ?
O22 C54 C55 C56 -20.1(13) . . . . ?
C44 C43 C42 C41 -167.6(3) . . . . ?
C44 C43 C42 C49 -36.8(4) . . . . ?
C44 C43 C36 C35 173.1(3) . . . . ?
C44 C43 C36 C37 -62.3(3) . . . . ?
C19 O13 C30 O14 3.5(5) . . . . ?
C19 O13 C30 C31 -179.2(3) . . . . ?
C19 C10 C9 O8 56.2(3) . . . . ?
C19 C10 C9 C8 -61.8(3) . . . . ?
C19 C10 C14 O9 -112.1(3) . . . . ?
C19 C10 C14 C15 12.0(3) . . . . ?
C20 C15 C14 O9 -93.4(3) . . . . ?
C20 C15 C14 C10 142.5(3) . . . . ?
C20 C15 C16 C17 -47.9(4) . . . . ?
C20 C15 C16 C19 -163.6(3) . . . . ?
C40 O21 C54 O22 -0.6(6) . . . . ?
C40 O21 C54 C55 -179.6(3) . . . . ?
C40 C41 C42 C43 -54.2(4) . . . . ?
C40 C41 C42 C49 173.0(2) . . . . ?
C40 C41 C45 O23 15.2(4) . . . . ?
C40 C41 C45 C46 139.3(3) . . . . ?
C40 C41 C50 O27 -40.0(4) . . . . ?
C40 C41 C50 C47 -159.2(3) . . . . ?
C40 C39 C35 O16 -48.5(4) . . . . ?
C40 C39 C35 C36 69.1(3) . . . . ?
C40 C39 C35 C33 -166.2(3) . . . . ?
C57 O23 C45 C41 -154.5(3) . . . . ?
C57 O23 C45 C46 84.6(3) . . . . ?
C12 C11 C10 C9 -59.1(4) . . . . ?
C12 C11 C10 C14 -179.2(3) . . . . ?
C12 C11 C10 C19 70.8(3) . . . . ?
C12 C11 C18 C17 -90.6(3) . . . . ?
C12 C5 C4 O2 118.4(3) . . . . ?
C12 C5 C4 C8 -1.7(4) . . . . ?
C12 C5 C4 C2 -126.4(3) . . . . ?
C12 C5 C6 C7 -127.1(3) . . . . ?
C35 O16 C38 O17 171.7(3) . . . . ?
C35 O16 C38 C37 -9.7(4) . . . . ?
C35 C39 C40 O21 147.0(3) . . . . ?
C35 C39 C40 C41 -94.0(3) . . . . ?
C35 C36 C37 C38 2.9(4) . . . . ?
C35 C33 C32 O15 100.0(4) . . . . ?
C16 C15 C14 O9 139.4(2) . . . . ?
C16 C15 C14 C10 15.3(3) . . . . ?
C36 C43 C42 C41 74.5(4) . . . . ?
C36 C43 C42 C49 -154.7(3) . . . . ?
C36 C35 C33 O15 -64.6(4) . . . . ?
C36 C35 C33 C34 70.4(4) . . . . ?
C36 C35 C33 C32 -132.0(4) . . . . ?
C59 O25 C46 C45 176.5(3) . . . . ?
C59 O25 C46 C47 66.2(4) . . . . ?
C59 O25 C46 C51 -61.1(4) . . . . ?
C48 C49 C42 C41 42.4(3) . . . . ?
C48 C49 C42 C43 -93.8(3) . . . . ?
C1 O1 C2 C4 -113.2(3) . . . . ?
C1 O1 C2 C3 110.1(3) . . . . ?
C50 O27 C61 O28 -0.1(5) . . . . ?
C50 O27 C61 C62 -178.6(3) . . . . ?
C50 C41 C42 C43 75.1(4) . . . . ?
C50 C41 C42 C49 -57.7(3) . . . . ?
C50 C41 C45 O23 -111.5(3) . . . . ?
C50 C41 C45 C46 12.6(3) . . . . ?
C50 C41 C40 O21 55.9(3) . . . . ?
C50 C41 C40 C39 -62.3(4) . . . . ?
C46 O25 C59 O26 -6.0(5) . . . . ?
C46 O25 C59 C60 173.5(3) . . . . ?
C6 C5 C4 O2 -11.6(3) . . . . ?
C6 C5 C4 C8 -131.7(3) . . . . ?
C6 C5 C4 C2 103.6(3) . . . . ?
C6 C5 C12 O4 -174.5(3) . . . . ?
C6 C5 C12 C11 62.7(4) . . . . ?
C6 C5 C12 C13 -59.2(4) . . . . ?
C28 O11 C15 C14 167.9(3) . . . . ?
C28 O11 C15 C20 -70.6(4) . . . . ?
C28 O11 C15 C16 58.3(4) . . . . ?
C54 O21 C40 C41 132.7(3) . . . . ?
C54 O21 C40 C39 -103.9(3) . . . . ?
C61 O27 C50 C41 161.0(3) . . . . ?
C61 O27 C50 C47 -84.9(3) . . . . ?
C3 C2 C1 O1 -105.2(3) . . . . ?
C33 C35 C36 C43 -122.3(3) . . . . ?
C33 C35 C36 C37 107.2(3) . . . . ?
C51 C46 C47 C48 -47.2(4) . . . . ?
C51 C46 C47 C50 -162.3(3) . . . . ?
C30 O13 C19 C10 157.6(2) . . . . ?
C30 O13 C19 C16 -89.0(3) . . . . ?
C34 C33 C32 O15 -103.5(4) . . . . ?
C32 O15 C33 C35 -112.4(4) . . . . ?
C32 O15 C33 C34 112.2(4) . . . . ?

####################################################################### 
# 
# 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_3806
_database_code_depnum_ccdc_archive 'CCDC 1548366'
_audit_update_record             
;
2017-05-07 deposited with the CCDC.
2017-08-23 downloaded from the CCDC.
;
_audit_creation_date             2016-01-05
_audit_creation_method           
;
  Olex2 1.1
  (compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_chemical_name_common            ?
_chemical_name_systematic        'secopierisformoside A'
_chemical_formula_moiety         'C33 H44 O15, O'
_chemical_formula_sum            'C33 H44 O16'
_chemical_formula_weight         696.68
_chemical_absolute_configuration ad
_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      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'

_cell_length_a                   8.6705(4)
_cell_length_b                   18.6150(9)
_cell_length_c                   18.7494(7)
_cell_angle_alpha                64.176(4)
_cell_angle_beta                 89.183(3)
_cell_angle_gamma                76.713(4)
_cell_volume                     2638.3(2)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    17831
_cell_measurement_temperature    104.3
_cell_measurement_theta_max      71.0916
_cell_measurement_theta_min      4.5487
_exptl_absorpt_coefficient_mu    0.894
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92458
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ?
_exptl_crystal_F_000             1110
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.04
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_unetI/netI     0.0456
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            38245
_diffrn_reflns_theta_full        71.23
_diffrn_reflns_theta_max         71.23
_diffrn_reflns_theta_min         4.55
_diffrn_ambient_temperature      104.3
_diffrn_detector_area_resol_mean 16.0971
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -53.00  -22.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       -8.5000  123.0000 -174.0000 31

#__ type_ start__ end____ width___ exp.time_
  2 omega  -51.00  -16.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       -8.5000  149.0000   58.0000 35

#__ type_ start__ end____ width___ exp.time_
  3 omega  -24.00   64.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.7919  -80.0000  176.0000 88

#__ type_ start__ end____ width___ exp.time_
  4 omega  -21.00   53.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.7919  -37.0000 -150.0000 74

#__ type_ start__ end____ width___ exp.time_
  5 omega   39.00   65.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.7919   37.0000  -90.0000 26

#__ type_ start__ end____ width___ exp.time_
  6 omega  -32.00   42.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.7919  -37.0000   60.0000 74

#__ type_ start__ end____ width___ exp.time_
  7 omega   11.00  104.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.7919   77.0000  -60.0000 93

#__ type_ start__ end____ width___ exp.time_
  8 omega   33.00  104.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.7919   37.0000   60.0000 71

#__ type_ start__ end____ width___ exp.time_
  9 omega   51.00   97.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.7919 -148.0000  121.0000 46

#__ type_ start__ end____ width___ exp.time_
 10 omega  -19.00   66.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   37.0000   30.0000 85

#__ type_ start__ end____ width___ exp.time_
 11 omega  -68.00  -24.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -77.0000 -120.0000 44

#__ type_ start__ end____ width___ exp.time_
 12 omega  -21.00   19.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -77.0000 -120.0000 40

#__ type_ start__ end____ width___ exp.time_
 13 omega  -21.00   57.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       39.7922  -37.0000  -30.0000 78

#__ type_ start__ end____ width___ exp.time_
 14 omega   13.00  102.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       39.7922   77.0000 -150.0000 89

#__ type_ start__ end____ width___ exp.time_
 15 omega   10.00   47.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       39.7922   82.0000  -62.0000 37

#__ type_ start__ end____ width___ exp.time_
 16 omega   52.00  108.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       39.7922   37.0000  -30.0000 56

#__ type_ start__ end____ width___ exp.time_
 17 omega   22.00   56.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       39.7922  -37.0000 -120.0000 34

#__ type_ start__ end____ width___ exp.time_
 18 omega   13.00  103.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       39.7922   77.0000   90.0000 90

#__ type_ start__ end____ width___ exp.time_
 19 omega   13.00  100.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       39.7922   77.0000  150.0000 87

#__ type_ start__ end____ width___ exp.time_
 20 omega   13.00   57.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       39.7922   77.0000   30.0000 44

#__ type_ start__ end____ width___ exp.time_
 21 omega   80.00  106.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       39.7922   77.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
 22 omega   66.00  105.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       39.7922 -149.0000   11.0000 39

#__ type_ start__ end____ width___ exp.time_
 23 omega   11.00   38.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       44.0000   89.0000   55.0000 27

#__ type_ start__ end____ width___ exp.time_
 24 omega   18.00   43.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       48.0000   82.0000  -69.0000 25

#__ type_ start__ end____ width___ exp.time_
 25 omega   17.00   42.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       48.0000   84.0000  150.0000 25

#__ type_ start__ end____ width___ exp.time_
 26 omega   24.00   49.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       52.0000   80.0000    0.0000 25

#__ type_ start__ end____ width___ exp.time_
 27 omega   26.00   70.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       52.0000   79.0000 -160.0000 44

#__ type_ start__ end____ width___ exp.time_
 28 omega   28.00   72.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       56.0000   79.0000  108.0000 44

#__ type_ start__ end____ width___ exp.time_
 29 omega   31.00   65.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       56.0000   74.0000   34.0000 34

#__ type_ start__ end____ width___ exp.time_
 30 omega   99.00  124.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       56.0000   79.0000  108.0000 25

#__ type_ start__ end____ width___ exp.time_
 31 omega   28.00   89.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       56.0000   79.0000  -43.0000 61

#__ type_ start__ end____ width___ exp.time_
 32 omega   31.00   56.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       56.0000   74.0000  -68.0000 25

#__ type_ start__ end____ width___ exp.time_
 33 omega   30.00   81.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       56.0000   75.0000 -122.0000 51

#__ type_ start__ end____ width___ exp.time_
 34 omega   34.00   59.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       56.0000   68.0000  104.0000 25

#__ type_ start__ end____ width___ exp.time_
 35 omega   29.00   69.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       56.0000   78.0000   42.0000 40

#__ type_ start__ end____ width___ exp.time_
 36 omega   28.00   97.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       56.0000   79.0000  156.0000 69

#__ type_ start__ end____ width___ exp.time_
 37 omega   81.00  149.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   90.0000 68

#__ type_ start__ end____ width___ exp.time_
 38 omega   81.00  172.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -60.0000 91

#__ type_ start__ end____ width___ exp.time_
 39 omega   41.00  119.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -120.0000   56.0000 78

#__ type_ start__ end____ width___ exp.time_
 40 omega   81.00  171.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -180.0000 90

#__ type_ start__ end____ width___ exp.time_
 41 omega   81.00  176.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   60.0000 95

#__ type_ start__ end____ width___ exp.time_
 42 omega   81.00  170.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -30.0000 89

#__ type_ start__ end____ width___ exp.time_
 43 omega   81.00  163.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -150.0000 82

#__ type_ start__ end____ width___ exp.time_
 44 omega   81.00  176.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  120.0000 95

#__ type_ start__ end____ width___ exp.time_
 45 omega   81.00  176.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -90.0000 95

#__ type_ start__ end____ width___ exp.time_
 46 omega   41.00  134.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000   60.0000 93

#__ type_ start__ end____ width___ exp.time_
 47 omega  131.00  175.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000    0.0000 44

#__ type_ start__ end____ width___ exp.time_
 48 omega   40.00  104.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -123.0000   -5.0000 64

#__ type_ start__ end____ width___ exp.time_
 49 omega   81.00  119.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000    0.0000 38

#__ type_ start__ end____ width___ exp.time_
 50 omega   81.00  150.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  150.0000 69

#__ type_ start__ end____ width___ exp.time_
 51 omega   81.00  106.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   30.0000 25

#__ type_ start__ end____ width___ exp.time_
 52 omega  136.00  176.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   30.0000 40

#__ type_ start__ end____ width___ exp.time_
 53 omega   72.00  124.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   15.0000   90.0000 52

#__ type_ start__ end____ width___ exp.time_
 54 omega   51.00  122.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000 -180.0000 71

#__ type_ start__ end____ width___ exp.time_
 55 omega  109.00  134.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -148.0000  -58.0000 25

#__ type_ start__ end____ width___ exp.time_
 56 omega   81.00  175.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -120.0000 94
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.1170743000
_diffrn_orient_matrix_UB_12      0.0777168000
_diffrn_orient_matrix_UB_13      -0.0622788000
_diffrn_orient_matrix_UB_21      -0.1036320000
_diffrn_orient_matrix_UB_22      -0.0538152000
_diffrn_orient_matrix_UB_23      -0.0076124000
_diffrn_orient_matrix_UB_31      -0.0960007000
_diffrn_orient_matrix_UB_32      0.0083848000
_diffrn_orient_matrix_UB_33      0.0669303000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_source                   'Enhance (Cu) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                16919
_reflns_number_total             17761
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_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)'
_refine_diff_density_max         0.464
_refine_diff_density_min         -0.446
_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   0.00(8)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1364
_refine_ls_number_reflns         17761
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0444
_refine_ls_restrained_S_all      1.020
_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)+(0.0724P)²+0.6266P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1138
_refine_ls_wR_factor_ref         0.1165
_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 -0.0594(2) 0.98534(10) 0.08553(10) 0.0159(3) Uani 1 1 d . . .
O2 O -0.2323(2) 1.07086(11) -0.02090(11) 0.0219(4) Uani 1 1 d . . .
O3 O -0.2217(2) 0.76954(10) 0.18334(10) 0.0165(3) Uani 1 1 d . . .
H3 H -0.2391 0.7236 0.2037 0.025 Uiso 1 1 calc R . .
O4 O 0.0621(2) 0.62937(10) 0.21932(11) 0.0185(4) Uani 1 1 d . . .
O5 O 0.3276(2) 0.59615(12) 0.21380(14) 0.0319(5) Uani 1 1 d . . .
O6 O 0.1458(2) 0.64838(10) 0.33617(10) 0.0178(4) Uani 1 1 d . . .
O7 O -0.0986(3) 0.64571(13) 0.37955(14) 0.0341(5) Uani 1 1 d . . .
O8 O 0.2876(2) 0.84953(10) 0.08326(10) 0.0170(3) Uani 1 1 d . . .
O9 O 0.3957(2) 0.94632(12) -0.00670(11) 0.0270(4) Uani 1 1 d . . .
O10 O 0.1933(2) 0.73972(10) 0.40680(10) 0.0172(3) Uani 1 1 d . . .
O11 O 0.1466(2) 0.82752(11) 0.46209(11) 0.0220(4) Uani 1 1 d . . .
O12 O 0.4612(2) 0.77252(10) 0.40220(10) 0.0178(4) Uani 1 1 d . . .
O13 O 0.6802(2) 0.82255(12) 0.37179(12) 0.0249(4) Uani 1 1 d . . .
O14 O 0.4289(2) 0.67107(10) 0.32350(10) 0.0170(3) Uani 1 1 d . . .
O15 O 0.6352(2) 0.63862(11) 0.25910(12) 0.0221(4) Uani 1 1 d . . .
C1 C -0.0695(3) 0.85699(14) 0.09644(14) 0.0148(5) Uani 1 1 d . . .
H1 H 0.0222 0.8550 0.0656 0.018 Uiso 1 1 calc R . .
C2 C -0.2085(3) 0.92243(15) 0.03725(15) 0.0173(5) Uani 1 1 d . . .
H2A H -0.2091 0.9192 -0.0130 0.021 Uiso 1 1 calc R . .
H2B H -0.3099 0.9167 0.0586 0.021 Uiso 1 1 calc R . .
C3 C -0.1740(3) 1.00164(15) 0.02754(15) 0.0174(5) Uani 1 1 d . . .
C4 C -0.0895(3) 0.76866(14) 0.13852(15) 0.0150(5) Uani 1 1 d . . .
C5 C -0.1125(3) 0.73948(14) 0.07558(15) 0.0180(5) Uani 1 1 d . . .
C6 C 0.0664(3) 0.71376(14) 0.19373(15) 0.0152(5) Uani 1 1 d . . .
H6 H 0.1586 0.7244 0.1636 0.018 Uiso 1 1 calc R . .
C7 C 0.0828(3) 0.72756(14) 0.26909(14) 0.0154(5) Uani 1 1 d . . .
H7 H -0.0232 0.7519 0.2790 0.018 Uiso 1 1 calc R . .
C8 C 0.1928(3) 0.78475(14) 0.26139(15) 0.0150(5) Uani 1 1 d . . .
C9 C 0.1366(3) 0.87390(14) 0.18601(15) 0.0154(5) Uani 1 1 d . . .
H9 H 0.1315 0.9110 0.2108 0.018 Uiso 1 1 calc R . .
C10 C -0.0367(3) 0.89939(14) 0.14773(15) 0.0153(5) Uani 1 1 d . . .
C11 C 0.2617(3) 0.89799(14) 0.12774(15) 0.0162(5) Uani 1 1 d . . .
H11A H 0.2236 0.9563 0.0900 0.019 Uiso 1 1 calc R . .
C12 C 0.4182(3) 0.88641(14) 0.17404(14) 0.0156(5) Uani 1 1 d . . .
H12C H 0.5065 0.8776 0.1439 0.019 Uiso 1 1 calc R . .
H12D H 0.4159 0.9366 0.1786 0.019 Uiso 1 1 calc R . .
C13 C 0.4476(3) 0.81388(14) 0.25786(15) 0.0157(5) Uani 1 1 d . . .
H13A H 0.5624 0.7903 0.2724 0.019 Uiso 1 1 calc R . .
C14 C 0.3703(3) 0.74946(14) 0.25493(14) 0.0149(5) Uani 1 1 d . . .
H14A H 0.3845 0.7448 0.2050 0.018 Uiso 1 1 calc R . .
C15 C 0.2043(3) 0.80635(14) 0.33235(15) 0.0164(5) Uani 1 1 d . . .
H15A H 0.1176 0.8545 0.3237 0.020 Uiso 1 1 calc R . .
C16 C 0.3702(3) 0.83135(15) 0.32618(15) 0.0169(5) Uani 1 1 d . . .
C17 C 0.3483(3) 0.91864(15) 0.31694(16) 0.0206(5) Uani 1 1 d . . .
H17D H 0.3166 0.9205 0.3655 0.031 Uiso 1 1 calc R . .
H17E H 0.2676 0.9558 0.2742 0.031 Uiso 1 1 calc R . .
H17F H 0.4468 0.9347 0.3053 0.031 Uiso 1 1 calc R . .
C18 C -0.2518(3) 0.72688(17) 0.06181(17) 0.0242(6) Uani 1 1 d . . .
H18C H -0.2656 0.7106 0.0225 0.029 Uiso 1 1 calc R . .
H18D H -0.3354 0.7344 0.0915 0.029 Uiso 1 1 calc R . .
C19 C 0.0236(3) 0.72792(16) 0.02895(16) 0.0222(5) Uani 1 1 d . . .
H19D H 0.0571 0.7782 0.0034 0.033 Uiso 1 1 calc R . .
H19E H -0.0091 0.7133 -0.0106 0.033 Uiso 1 1 calc R . .
H19F H 0.1105 0.6847 0.0641 0.033 Uiso 1 1 calc R . .
C20 C -0.1594(3) 0.90763(14) 0.20526(15) 0.0173(5) Uani 1 1 d . . .
H20D H -0.1423 0.9470 0.2225 0.026 Uiso 1 1 calc R . .
H20E H -0.1480 0.8551 0.2506 0.026 Uiso 1 1 calc R . .
H20F H -0.2648 0.9259 0.1787 0.026 Uiso 1 1 calc R . .
C21 C 0.2065(3) 0.57544(16) 0.23282(16) 0.0223(6) Uani 1 1 d . . .
C22 C 0.1941(4) 0.48769(16) 0.27298(19) 0.0320(7) Uani 1 1 d . . .
H22D H 0.0880 0.4863 0.2877 0.048 Uiso 1 1 calc R . .
H22E H 0.2684 0.4574 0.3198 0.048 Uiso 1 1 calc R . .
H22F H 0.2181 0.4633 0.2371 0.048 Uiso 1 1 calc R . .
C23 C 0.0414(3) 0.61535(16) 0.38640(16) 0.0230(5) Uani 1 1 d . . .
C24 C 0.1275(4) 0.53367(18) 0.45262(19) 0.0356(7) Uani 1 1 d . . .
H24D H 0.1525 0.4931 0.4329 0.053 Uiso 1 1 calc R . .
H24E H 0.0608 0.5170 0.4952 0.053 Uiso 1 1 calc R . .
H24F H 0.2241 0.5390 0.4720 0.053 Uiso 1 1 calc R . .
C25 C 0.3545(3) 0.88369(16) 0.01343(15) 0.0197(5) Uani 1 1 d . . .
C26 C 0.3680(3) 0.83297(17) -0.03108(16) 0.0229(5) Uani 1 1 d . . .
H26D H 0.3949 0.7756 0.0060 0.034 Uiso 1 1 calc R . .
H26E H 0.4497 0.8443 -0.0666 0.034 Uiso 1 1 calc R . .
H26F H 0.2682 0.8464 -0.0612 0.034 Uiso 1 1 calc R . .
C27 C 0.1594(3) 0.75943(16) 0.46749(15) 0.0183(5) Uani 1 1 d . . .
C28 C 0.1416(3) 0.68630(18) 0.54123(16) 0.0261(6) Uani 1 1 d . . .
H28D H 0.0788 0.6569 0.5277 0.039 Uiso 1 1 calc R . .
H28E H 0.0896 0.7044 0.5782 0.039 Uiso 1 1 calc R . .
H28F H 0.2448 0.6507 0.5651 0.039 Uiso 1 1 calc R . .
C29 C 0.6123(3) 0.77377(16) 0.41677(16) 0.0198(5) Uani 1 1 d . . .
C30 C 0.6820(3) 0.70543(17) 0.49721(16) 0.0235(5) Uani 1 1 d . . .
H30D H 0.5981 0.6923 0.5309 0.035 Uiso 1 1 calc R . .
H30E H 0.7549 0.7227 0.5207 0.035 Uiso 1 1 calc R . .
H30F H 0.7376 0.6576 0.4915 0.035 Uiso 1 1 calc R . .
C31 C 0.5591(3) 0.62114(15) 0.31576(16) 0.0194(5) Uani 1 1 d . . .
C32 C 0.5973(4) 0.53938(18) 0.38992(19) 0.0346(7) Uani 1 1 d . . .
H32C H 0.6326 0.5477 0.4340 0.041 Uiso 1 1 calc R . .
H32D H 0.5009 0.5202 0.4028 0.041 Uiso 1 1 calc R . .
C33 C 0.7228(5) 0.4743(2) 0.3813(3) 0.0595(12) Uani 1 1 d . . .
H33D H 0.6851 0.4621 0.3409 0.089 Uiso 1 1 calc R . .
H33E H 0.7466 0.4253 0.4310 0.089 Uiso 1 1 calc R . .
H33F H 0.8174 0.4936 0.3664 0.089 Uiso 1 1 calc R . .
O1A O -0.6070(2) 0.65490(10) -0.07154(11) 0.0179(4) Uani 1 1 d . . .
O2A O -0.8028(2) 0.76643(10) -0.14295(11) 0.0205(4) Uani 1 1 d . . .
O3A O -0.7729(2) 0.46408(11) -0.07604(11) 0.0215(4) Uani 1 1 d . . .
H3A H -0.7987 0.4264 -0.0805 0.032 Uiso 1 1 calc R . .
O4A O -0.5153(2) 0.35479(11) -0.10874(12) 0.0222(4) Uani 1 1 d . . .
O5A O -0.2637(3) 0.33249(13) -0.14152(15) 0.0359(5) Uani 1 1 d . . .
O6A O -0.3760(2) 0.30104(10) 0.02856(11) 0.0211(4) Uani 1 1 d . . .
O7A O -0.5920(3) 0.26789(13) 0.09005(15) 0.0372(5) Uani 1 1 d . . .
O8A O -0.2778(2) 0.57629(11) -0.14483(11) 0.0206(4) Uani 1 1 d . . .
O9A O -0.1923(3) 0.69224(13) -0.19092(14) 0.0389(5) Uani 1 1 d . . .
O10A O -0.2962(2) 0.31765(10) 0.15728(11) 0.0223(4) Uani 1 1 d . . .
O11A O -0.3451(3) 0.34436(14) 0.26238(13) 0.0391(6) Uani 1 1 d . . .
O12A O -0.0342(2) 0.34710(10) 0.17273(11) 0.0217(4) Uani 1 1 d . . .
O13A O 0.1803(2) 0.40029(11) 0.15899(12) 0.0249(4) Uani 1 1 d . . .
O14A O -0.0954(2) 0.32519(10) 0.02905(11) 0.0201(4) Uani 1 1 d . . .
O15A O 0.0753(2) 0.34299(11) -0.06554(13) 0.0263(4) Uani 1 1 d . . .
C1A C -0.6294(3) 0.56734(14) -0.12742(15) 0.0171(5) Uani 1 1 d . . .
H1A H -0.5455 0.5831 -0.1623 0.020 Uiso 1 1 calc R . .
C2A C -0.7741(3) 0.64113(14) -0.16030(16) 0.0186(5) Uani 1 1 d . . .
H2AA H -0.7846 0.6682 -0.2180 0.022 Uiso 1 1 calc R . .
H2AB H -0.8713 0.6247 -0.1420 0.022 Uiso 1 1 calc R . .
C3A C -0.7367(3) 0.69639(14) -0.12666(15) 0.0179(5) Uani 1 1 d . . .
C4A C -0.6522(3) 0.48809(15) -0.12639(16) 0.0190(5) Uani 1 1 d . . .
C5A C -0.6964(3) 0.50387(15) -0.21161(16) 0.0227(6) Uani 1 1 d . . .
C6A C -0.4922(3) 0.42126(14) -0.09303(16) 0.0188(5) Uani 1 1 d . . .
H6A H -0.4054 0.4429 -0.1220 0.023 Uiso 1 1 calc R . .
C7A C -0.4505(3) 0.38788(14) -0.00233(16) 0.0176(5) Uani 1 1 d . . .
H7A H -0.5491 0.3951 0.0228 0.021 Uiso 1 1 calc R . .
C8A C -0.3353(3) 0.43000(14) 0.01905(15) 0.0172(5) Uani 1 1 d . . .
C9A C -0.3997(3) 0.52881(14) -0.01716(15) 0.0170(5) Uani 1 1 d . . .
H9A H -0.3947 0.5376 0.0306 0.020 Uiso 1 1 calc R . .
C10A C -0.5790(3) 0.56564(14) -0.04778(16) 0.0179(5) Uani 1 1 d . . .
C11A C -0.2869(3) 0.57836(14) -0.06790(16) 0.0185(5) Uani 1 1 d . . .
H11 H -0.3274 0.6358 -0.0776 0.022 Uiso 1 1 calc R . .
C12A C -0.1202(3) 0.54553(14) -0.02181(16) 0.0188(5) Uani 1 1 d . . .
H12A H -0.0412 0.5575 -0.0596 0.023 Uiso 1 1 calc R . .
H12B H -0.1147 0.5743 0.0102 0.023 Uiso 1 1 calc R . .
C13A C -0.0794(3) 0.45210(14) 0.03291(15) 0.0191(5) Uani 1 1 d . . .
H13 H 0.0358 0.4292 0.0381 0.023 Uiso 1 1 calc R . .
C14A C -0.1650(3) 0.41317(14) -0.00586(16) 0.0187(5) Uani 1 1 d . . .
H14 H -0.1639 0.4390 -0.0639 0.022 Uiso 1 1 calc R . .
C15A C -0.3043(3) 0.40351(15) 0.10986(15) 0.0192(5) Uani 1 1 d . . .
H15 H -0.3892 0.4366 0.1260 0.023 Uiso 1 1 calc R . .
C16A C -0.1400(3) 0.42596(15) 0.11723(16) 0.0197(5) Uani 1 1 d . . .
C17A C -0.1586(3) 0.48629(16) 0.15290(17) 0.0231(5) Uani 1 1 d . . .
H17A H -0.1782 0.4596 0.2077 0.035 Uiso 1 1 calc R . .
H17B H -0.2467 0.5327 0.1242 0.035 Uiso 1 1 calc R . .
H17C H -0.0629 0.5048 0.1494 0.035 Uiso 1 1 calc R . .
C18A C -0.8391(4) 0.50141(18) -0.23382(19) 0.0326(7) Uani 1 1 d . . .
H18A H -0.8637 0.5112 -0.2859 0.039 Uiso 1 1 calc R . .
H18B H -0.9144 0.4899 -0.1973 0.039 Uiso 1 1 calc R . .
C19A C -0.5737(4) 0.52238(17) -0.27000(17) 0.0269(6) Uani 1 1 d . . .
H19A H -0.5565 0.5754 -0.2816 0.040 Uiso 1 1 calc R . .
H19B H -0.6105 0.5227 -0.3182 0.040 Uiso 1 1 calc R . .
H19C H -0.4755 0.4810 -0.2475 0.040 Uiso 1 1 calc R . .
C20A C -0.6836(3) 0.53765(15) 0.02011(16) 0.0204(5) Uani 1 1 d . . .
H20A H -0.6569 0.5533 0.0600 0.031 Uiso 1 1 calc R . .
H20B H -0.6663 0.4789 0.0432 0.031 Uiso 1 1 calc R . .
H20C H -0.7934 0.5632 0.0000 0.031 Uiso 1 1 calc R . .
C21A C -0.3919(3) 0.31665(16) -0.13466(17) 0.0250(6) Uani 1 1 d . . .
C22A C -0.4377(4) 0.25352(18) -0.1531(2) 0.0361(7) Uani 1 1 d . . .
H22A H -0.4193 0.2022 -0.1057 0.054 Uiso 1 1 calc R . .
H22B H -0.3748 0.2460 -0.1930 0.054 Uiso 1 1 calc R . .
H22C H -0.5484 0.2717 -0.1724 0.054 Uiso 1 1 calc R . .
C23A C -0.4594(4) 0.24789(16) 0.07414(17) 0.0256(6) Uani 1 1 d . . .
C24A C -0.3616(4) 0.16087(17) 0.1023(2) 0.0375(8) Uani 1 1 d . . .
H24A H -0.3342 0.1507 0.0571 0.056 Uiso 1 1 calc R . .
H24B H -0.4220 0.1233 0.1347 0.056 Uiso 1 1 calc R . .
H24C H -0.2660 0.1529 0.1329 0.056 Uiso 1 1 calc R . .
C25A C -0.2284(3) 0.63937(17) -0.20291(18) 0.0280(6) Uani 1 1 d . . .
C26A C -0.2260(4) 0.6346(2) -0.28029(19) 0.0402(8) Uani 1 1 d . . .
H26A H -0.1958 0.5779 -0.2705 0.060 Uiso 1 1 calc R . .
H26B H -0.1508 0.6628 -0.3114 0.060 Uiso 1 1 calc R . .
H26C H -0.3301 0.6599 -0.3088 0.060 Uiso 1 1 calc R . .
C27A C -0.3180(4) 0.29626(17) 0.23380(17) 0.0287(6) Uani 1 1 d . . .
C28A C -0.3049(4) 0.20550(18) 0.2795(2) 0.0387(8) Uani 1 1 d . . .
H28A H -0.3930 0.1922 0.2618 0.058 Uiso 1 1 calc R . .
H28B H -0.3064 0.1910 0.3353 0.058 Uiso 1 1 calc R . .
H28C H -0.2070 0.1753 0.2707 0.058 Uiso 1 1 calc R . .
C29A C 0.1208(3) 0.34344(16) 0.18707(16) 0.0220(5) Uani 1 1 d . . .
C30A C 0.2075(4) 0.25682(18) 0.24398(18) 0.0290(6) Uani 1 1 d . . .
H30A H 0.2609 0.2289 0.2145 0.044 Uiso 1 1 calc R . .
H30B H 0.1325 0.2279 0.2744 0.044 Uiso 1 1 calc R . .
H30C H 0.2843 0.2585 0.2793 0.044 Uiso 1 1 calc R . .
C31A C 0.0196(3) 0.29856(16) -0.00818(17) 0.0224(5) Uani 1 1 d . . .
C32A C 0.0666(4) 0.20554(18) 0.0294(2) 0.0390(8) Uani 1 1 d . . .
H32A H -0.0204 0.1860 0.0182 0.047 Uiso 1 1 calc R . .
H32B H 0.0842 0.1844 0.0867 0.047 Uiso 1 1 calc R . .
C33A C 0.2167(4) 0.1719(2) -0.0011(3) 0.0499(10) Uani 1 1 d . . .
H33A H 0.2004 0.1933 -0.0579 0.075 Uiso 1 1 calc R . .
H33B H 0.2395 0.1129 0.0230 0.075 Uiso 1 1 calc R . .
H33C H 0.3045 0.1885 0.0125 0.075 Uiso 1 1 calc R . .
O1B O 0.2443(2) 0.80827(10) -0.33587(10) 0.0161(3) Uani 1 1 d . . .
O2B O 0.4090(2) 0.72245(11) -0.37236(12) 0.0222(4) Uani 1 1 d . . .
O3B O 0.4040(2) 1.02537(11) -0.43591(11) 0.0199(4) Uani 1 1 d . . .
H3B H 0.4217 1.0712 -0.4579 0.030 Uiso 1 1 calc R . .
O4B O 0.1324(2) 1.16338(10) -0.51341(11) 0.0195(4) Uani 1 1 d . . .
O5B O -0.1295(2) 1.20682(12) -0.55500(13) 0.0318(5) Uani 1 1 d . . .
O6B O 0.0285(2) 1.14772(10) -0.38212(11) 0.0199(4) Uani 1 1 d . . .
O7B O 0.2690(3) 1.15207(14) -0.34255(18) 0.0532(8) Uani 1 1 d . . .
O8B O -0.1026(2) 0.93947(10) -0.45427(10) 0.0166(3) Uani 1 1 d . . .
O9B O -0.2006(2) 0.83836(12) -0.45591(12) 0.0260(4) Uani 1 1 d . . .
O10B O -0.0265(2) 1.05849(10) -0.23184(11) 0.0180(4) Uani 1 1 d . . .
O11B O 0.0260(2) 0.97256(12) -0.10019(11) 0.0238(4) Uani 1 1 d . . .
O12B O -0.2942(2) 1.02326(10) -0.20591(11) 0.0184(4) Uani 1 1 d . . .
O13B O -0.5113(2) 0.97264(11) -0.19601(11) 0.0213(4) Uani 1 1 d . . .
O14B O -0.2557(2) 1.12304(10) -0.37428(12) 0.0218(4) Uani 1 1 d . A .
O15B O -0.4432(2) 1.15557(12) -0.47245(14) 0.0397(6) Uani 1 1 d . A .
C1B C 0.2507(3) 0.93557(14) -0.43890(15) 0.0153(5) Uani 1 1 d . . .
H1B H 0.1590 0.9360 -0.4692 0.018 Uiso 1 1 calc R . .
C2B C 0.3904(3) 0.87047(15) -0.44277(15) 0.0176(5) Uani 1 1 d . . .
H2BA H 0.3916 0.8728 -0.4955 0.021 Uiso 1 1 calc R . .
H2BB H 0.4915 0.8765 -0.4277 0.021 Uiso 1 1 calc R . .
C3B C 0.3539(3) 0.79188(15) -0.38231(15) 0.0176(5) Uani 1 1 d . . .
C4B C 0.2675(3) 1.02470(14) -0.47561(15) 0.0158(5) Uani 1 1 d . . .
C5B C 0.2841(3) 1.05222(14) -0.56512(15) 0.0188(5) Uani 1 1 d . . .
C6B C 0.1157(3) 1.08077(14) -0.46590(15) 0.0157(5) Uani 1 1 d . . .
H6B H 0.0219 1.0731 -0.4876 0.019 Uiso 1 1 calc R . .
C7B C 0.0954(3) 1.06767(14) -0.37850(15) 0.0153(5) Uani 1 1 d . . .
H7B H 0.2003 1.0445 -0.3479 0.018 Uiso 1 1 calc R . .
C8B C -0.0153(3) 1.00984(14) -0.33624(14) 0.0143(5) Uani 1 1 d . . .
C9B C 0.0455(3) 0.91993(13) -0.33223(14) 0.0140(5) Uani 1 1 d . . .
H9B H 0.0509 0.8840 -0.2751 0.017 Uiso 1 1 calc R . .
C10B C 0.2197(3) 0.89528(13) -0.35071(15) 0.0141(5) Uani 1 1 d . . .
C11B C -0.0774(3) 0.89326(14) -0.36702(15) 0.0151(5) Uani 1 1 d . . .
H11B H -0.0373 0.8346 -0.3530 0.018 Uiso 1 1 calc R . .
C12B C -0.2354(3) 0.90501(14) -0.33115(14) 0.0159(5) Uani 1 1 d . . .
H12E H -0.2334 0.8558 -0.2823 0.019 Uiso 1 1 calc R . .
H12F H -0.3212 0.9117 -0.3679 0.019 Uiso 1 1 calc R . .
C13B C -0.2701(3) 0.97981(14) -0.31302(14) 0.0144(5) Uani 1 1 d . . .
H13B H -0.3853 1.0031 -0.3190 0.017 Uiso 1 1 calc R . .
C14B C -0.1910(3) 1.04355(14) -0.37316(15) 0.0158(5) Uani 1 1 d . . .
H14B H -0.2014 1.0462 -0.4263 0.019 Uiso 1 1 calc R . .
C15B C -0.0321(3) 0.98986(14) -0.24687(15) 0.0158(5) Uani 1 1 d . . .
H15B H 0.0544 0.9425 -0.2135 0.019 Uiso 1 1 calc R . .
C16B C -0.1972(3) 0.96449(14) -0.23041(15) 0.0150(5) Uani 1 1 d . . .
C17B C -0.1752(3) 0.87726(14) -0.16342(15) 0.0175(5) Uani 1 1 d . . .
H17G H -0.1422 0.8759 -0.1141 0.026 Uiso 1 1 calc R . .
H17H H -0.0955 0.8396 -0.1750 0.026 Uiso 1 1 calc R . .
H17I H -0.2742 0.8615 -0.1591 0.026 Uiso 1 1 calc R . .
C18B C 0.4188(3) 1.06782(17) -0.59536(18) 0.0268(6) Uani 1 1 d . . .
H18E H 0.4280 1.0836 -0.6493 0.032 Uiso 1 1 calc R . .
H18F H 0.5040 1.0630 -0.5626 0.032 Uiso 1 1 calc R . .
C19B C 0.1441(3) 1.05924(16) -0.61555(16) 0.0227(5) Uani 1 1 d . . .
H19G H 0.1167 1.0072 -0.5950 0.034 Uiso 1 1 calc R . .
H19H H 0.1705 1.0745 -0.6693 0.034 Uiso 1 1 calc R . .
H19I H 0.0552 1.1005 -0.6147 0.034 Uiso 1 1 calc R . .
C20B C 0.3432(3) 0.89088(15) -0.28979(16) 0.0185(5) Uani 1 1 d . . .
H20G H 0.3206 0.8576 -0.2369 0.028 Uiso 1 1 calc R . .
H20H H 0.3383 0.9454 -0.2961 0.028 Uiso 1 1 calc R . .
H20I H 0.4479 0.8669 -0.2984 0.028 Uiso 1 1 calc R . .
C21B C -0.0030(3) 1.22120(16) -0.55499(16) 0.0232(5) Uani 1 1 d . . .
C22B C 0.0329(4) 1.30375(17) -0.59989(19) 0.0323(7) Uani 1 1 d . . .
H22G H 0.0185 1.3325 -0.5675 0.048 Uiso 1 1 calc R . .
H22H H -0.0379 1.3353 -0.6479 0.048 Uiso 1 1 calc R . .
H22I H 0.1409 1.2963 -0.6130 0.048 Uiso 1 1 calc R . .
C23B C 0.1305(4) 1.18236(17) -0.36192(18) 0.0325(7) Uani 1 1 d . . .
C24B C 0.0420(6) 1.2649(2) -0.3685(2) 0.0508(10) Uani 1 1 d . . .
H24G H 0.0428 1.3067 -0.4215 0.076 Uiso 1 1 calc R . .
H24H H 0.0927 1.2768 -0.3311 0.076 Uiso 1 1 calc R . .
H24I H -0.0660 1.2639 -0.3570 0.076 Uiso 1 1 calc R . .
C25B C -0.1679(3) 0.90320(16) -0.49119(16) 0.0195(5) Uani 1 1 d . . .
C26B C -0.1924(3) 0.95457(18) -0.58009(17) 0.0262(6) Uani 1 1 d . . .
H26G H -0.2110 1.0118 -0.5923 0.039 Uiso 1 1 calc R . .
H26H H -0.2826 0.9458 -0.6013 0.039 Uiso 1 1 calc R . .
H26I H -0.0991 0.9389 -0.6034 0.039 Uiso 1 1 calc R . .
C27B C 0.0075(3) 1.04008(16) -0.15476(16) 0.0194(5) Uani 1 1 d . . .
C28B C 0.0198(4) 1.11559(19) -0.14712(19) 0.0291(6) Uani 1 1 d . . .
H28G H 0.0864 1.1435 -0.1855 0.044 Uiso 1 1 calc R . .
H28H H 0.0653 1.0999 -0.0945 0.044 Uiso 1 1 calc R . .
H28I H -0.0844 1.1517 -0.1565 0.044 Uiso 1 1 calc R . .
C29B C -0.4468(3) 1.02034(15) -0.19038(15) 0.0189(5) Uani 1 1 d . . .
C30B C -0.5210(3) 1.08638(16) -0.16567(18) 0.0245(6) Uani 1 1 d . . .
H30G H -0.4504 1.0845 -0.1256 0.037 Uiso 1 1 calc R . .
H30H H -0.6203 1.0775 -0.1447 0.037 Uiso 1 1 calc R . .
H30I H -0.5398 1.1394 -0.2110 0.037 Uiso 1 1 calc R . .
C31B C -0.3779(3) 1.17298(16) -0.4281(2) 0.0347(8) Uani 1 1 d . . .
C32B C -0.425(2) 1.2511(6) -0.4224(6) 0.064(2) Uani 0.681(10) 1 d PD A 1
H32E H -0.3326 1.2735 -0.4288 0.077 Uiso 0.681(10) 1 calc PR A 1
H32F H -0.4548 1.2391 -0.3690 0.077 Uiso 0.681(10) 1 calc PR A 1
C33B C -0.5607(11) 1.3174(4) -0.4812(12) 0.224(12) Uani 0.681(10) 1 d PD A 1
H33G H -0.5292 1.3346 -0.5343 0.336 Uiso 0.681(10) 1 calc PR A 1
H33H H -0.5860 1.3637 -0.4693 0.336 Uiso 0.681(10) 1 calc PR A 1
H33I H -0.6526 1.2958 -0.4773 0.336 Uiso 0.681(10) 1 calc PR A 1
C34B C -0.422(5) 1.2639(18) -0.4406(12) 0.064(2) Uani 0.319(10) 1 d PD A 2
H34A H -0.3477 1.2933 -0.4725 0.077 Uiso 0.319(10) 1 calc PR A 2
H34B H -0.5286 1.2918 -0.4677 0.077 Uiso 0.319(10) 1 calc PR A 2
C35B C -0.4144(16) 1.2608(6) -0.3576(10) 0.064(2) Uani 0.319(10) 1 d PD A 2
H35A H -0.4421 1.3159 -0.3626 0.096 Uiso 0.319(10) 1 calc PR A 2
H35B H -0.3084 1.2336 -0.3317 0.096 Uiso 0.319(10) 1 calc PR A 2
H35C H -0.4879 1.2311 -0.3265 0.096 Uiso 0.319(10) 1 calc PR A 2
O1D O 0.0325(5) 0.3285(3) -0.2149(2) 0.0795(10) Uani 1 1 d . . .
O2D O 0.4308(4) 0.2927(2) 0.37590(19) 0.0710(9) Uani 1 1 d . . .
O3D O -0.0473(11) 0.4605(5) -0.3677(4) 0.100(2) Uani 0.591(6) 1 d P B 1
O4D O -0.2123(15) 0.4650(7) -0.3823(6) 0.100(2) Uani 0.409(6) 1 d 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 C3 1.366(3) . ?
O1 C10 1.482(3) . ?
O2 C3 1.198(3) . ?
O3 H3 0.8200 . ?
O3 C4 1.413(3) . ?
O4 C6 1.439(3) . ?
O4 C21 1.360(3) . ?
O5 C21 1.198(4) . ?
O6 C7 1.445(3) . ?
O6 C23 1.346(3) . ?
O7 C23 1.198(4) . ?
O8 C11 1.455(3) . ?
O8 C25 1.370(3) . ?
O9 C25 1.197(3) . ?
O10 C15 1.428(3) . ?
O10 C27 1.349(3) . ?
O11 C27 1.205(3) . ?
O12 C16 1.459(3) . ?
O12 C29 1.350(3) . ?
O13 C29 1.203(3) . ?
O14 C14 1.443(3) . ?
O14 C31 1.338(3) . ?
O15 C31 1.203(3) . ?
C1 H1 0.9800 . ?
C1 C2 1.534(3) . ?
C1 C4 1.534(3) . ?
C1 C10 1.550(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.505(3) . ?
C4 C5 1.531(3) . ?
C4 C6 1.558(3) . ?
C5 C18 1.331(4) . ?
C5 C19 1.490(4) . ?
C6 H6 0.9800 . ?
C6 C7 1.556(3) . ?
C7 H7 0.9800 . ?
C7 C8 1.547(3) . ?
C8 C9 1.610(3) . ?
C8 C14 1.553(3) . ?
C8 C15 1.559(3) . ?
C9 H9 0.9800 . ?
C9 C10 1.550(3) . ?
C9 C11 1.528(4) . ?
C10 C20 1.535(4) . ?
C11 H11A 0.9800 . ?
C11 C12 1.542(3) . ?
C12 H12C 0.9700 . ?
C12 H12D 0.9700 . ?
C12 C13 1.537(3) . ?
C13 H13A 0.9800 . ?
C13 C14 1.523(3) . ?
C13 C16 1.560(4) . ?
C14 H14A 0.9800 . ?
C15 H15A 0.9800 . ?
C15 C16 1.599(3) . ?
C16 C17 1.523(3) . ?
C17 H17D 0.9600 . ?
C17 H17E 0.9600 . ?
C17 H17F 0.9600 . ?
C18 H18C 0.9300 . ?
C18 H18D 0.9300 . ?
C19 H19D 0.9600 . ?
C19 H19E 0.9600 . ?
C19 H19F 0.9600 . ?
C20 H20D 0.9600 . ?
C20 H20E 0.9600 . ?
C20 H20F 0.9600 . ?
C21 C22 1.501(4) . ?
C22 H22D 0.9600 . ?
C22 H22E 0.9600 . ?
C22 H22F 0.9600 . ?
C23 C24 1.507(4) . ?
C24 H24D 0.9600 . ?
C24 H24E 0.9600 . ?
C24 H24F 0.9600 . ?
C25 C26 1.495(4) . ?
C26 H26D 0.9600 . ?
C26 H26E 0.9600 . ?
C26 H26F 0.9600 . ?
C27 C28 1.497(4) . ?
C28 H28D 0.9600 . ?
C28 H28E 0.9600 . ?
C28 H28F 0.9600 . ?
C29 C30 1.503(4) . ?
C30 H30D 0.9600 . ?
C30 H30E 0.9600 . ?
C30 H30F 0.9600 . ?
C31 C32 1.516(4) . ?
C32 H32C 0.9700 . ?
C32 H32D 0.9700 . ?
C32 C33 1.496(5) . ?
C33 H33D 0.9600 . ?
C33 H33E 0.9600 . ?
C33 H33F 0.9600 . ?
O1A C3A 1.367(3) . ?
O1A C10A 1.480(3) . ?
O2A C3A 1.198(3) . ?
O3A H3A 0.8200 . ?
O3A C4A 1.416(3) . ?
O4A C6A 1.446(3) . ?
O4A C21A 1.349(4) . ?
O5A C21A 1.205(4) . ?
O6A C7A 1.443(3) . ?
O6A C23A 1.344(3) . ?
O7A C23A 1.200(4) . ?
O8A C11A 1.460(3) . ?
O8A C25A 1.361(3) . ?
O9A C25A 1.205(4) . ?
O10A C15A 1.436(3) . ?
O10A C27A 1.335(4) . ?
O11A C27A 1.209(4) . ?
O12A C16A 1.469(3) . ?
O12A C29A 1.354(3) . ?
O13A C29A 1.192(3) . ?
O14A C14A 1.448(3) . ?
O14A C31A 1.335(4) . ?
O15A C31A 1.211(4) . ?
C1A H1A 0.9800 . ?
C1A C2A 1.527(3) . ?
C1A C4A 1.525(3) . ?
C1A C10A 1.547(4) . ?
C2A H2AA 0.9700 . ?
C2A H2AB 0.9700 . ?
C2A C3A 1.512(3) . ?
C4A C5A 1.531(4) . ?
C4A C6A 1.554(3) . ?
C5A C18A 1.329(4) . ?
C5A C19A 1.502(4) . ?
C6A H6A 0.9800 . ?
C6A C7A 1.550(4) . ?
C7A H7A 0.9800 . ?
C7A C8A 1.555(3) . ?
C8A C9A 1.615(3) . ?
C8A C14A 1.547(4) . ?
C8A C15A 1.561(4) . ?
C9A H9A 0.9800 . ?
C9A C10A 1.552(3) . ?
C9A C11A 1.529(3) . ?
C10A C20A 1.523(4) . ?
C11A H11 0.9800 . ?
C11A C12A 1.542(3) . ?
C12A H12A 0.9700 . ?
C12A H12B 0.9700 . ?
C12A C13A 1.541(3) . ?
C13A H13 0.9800 . ?
C13A C14A 1.525(3) . ?
C13A C16A 1.561(4) . ?
C14A H14 0.9800 . ?
C15A H15 0.9800 . ?
C15A C16A 1.598(3) . ?
C16A C17A 1.517(4) . ?
C17A H17A 0.9600 . ?
C17A H17B 0.9600 . ?
C17A H17C 0.9600 . ?
C18A H18A 0.9300 . ?
C18A H18B 0.9300 . ?
C19A H19A 0.9600 . ?
C19A H19B 0.9600 . ?
C19A H19C 0.9600 . ?
C20A H20A 0.9600 . ?
C20A H20B 0.9600 . ?
C20A H20C 0.9600 . ?
C21A C22A 1.493(4) . ?
C22A H22A 0.9600 . ?
C22A H22B 0.9600 . ?
C22A H22C 0.9600 . ?
C23A C24A 1.503(4) . ?
C24A H24A 0.9600 . ?
C24A H24B 0.9600 . ?
C24A H24C 0.9600 . ?
C25A C26A 1.492(5) . ?
C26A H26A 0.9600 . ?
C26A H26B 0.9600 . ?
C26A H26C 0.9600 . ?
C27A C28A 1.502(4) . ?
C28A H28A 0.9600 . ?
C28A H28B 0.9600 . ?
C28A H28C 0.9600 . ?
C29A C30A 1.507(4) . ?
C30A H30A 0.9600 . ?
C30A H30B 0.9600 . ?
C30A H30C 0.9600 . ?
C31A C32A 1.511(4) . ?
C32A H32A 0.9700 . ?
C32A H32B 0.9700 . ?
C32A C33A 1.526(5) . ?
C33A H33A 0.9600 . ?
C33A H33B 0.9600 . ?
C33A H33C 0.9600 . ?
O1B C3B 1.352(3) . ?
O1B C10B 1.482(3) . ?
O2B C3B 1.201(3) . ?
O3B H3B 0.8200 . ?
O3B C4B 1.412(3) . ?
O4B C6B 1.444(3) . ?
O4B C21B 1.364(3) . ?
O5B C21B 1.187(4) . ?
O6B C7B 1.441(3) . ?
O6B C23B 1.351(3) . ?
O7B C23B 1.190(4) . ?
O8B C11B 1.470(3) . ?
O8B C25B 1.360(3) . ?
O9B C25B 1.197(3) . ?
O10B C15B 1.434(3) . ?
O10B C27B 1.352(3) . ?
O11B C27B 1.202(3) . ?
O12B C16B 1.456(3) . ?
O12B C29B 1.359(3) . ?
O13B C29B 1.194(3) . ?
O14B C14B 1.448(3) . ?
O14B C31B 1.329(3) . ?
O15B C31B 1.203(4) . ?
C1B H1B 0.9800 . ?
C1B C2B 1.530(3) . ?
C1B C4B 1.537(3) . ?
C1B C10B 1.539(3) . ?
C2B H2BA 0.9700 . ?
C2B H2BB 0.9700 . ?
C2B C3B 1.511(3) . ?
C4B C5B 1.542(4) . ?
C4B C6B 1.543(3) . ?
C5B C18B 1.328(4) . ?
C5B C19B 1.496(4) . ?
C6B H6B 0.9800 . ?
C6B C7B 1.562(4) . ?
C7B H7B 0.9800 . ?
C7B C8B 1.555(3) . ?
C8B C9B 1.603(3) . ?
C8B C14B 1.551(3) . ?
C8B C15B 1.563(3) . ?
C9B H9B 0.9800 . ?
C9B C10B 1.555(3) . ?
C9B C11B 1.534(3) . ?
C10B C20B 1.540(3) . ?
C11B H11B 0.9800 . ?
C11B C12B 1.530(3) . ?
C12B H12E 0.9700 . ?
C12B H12F 0.9700 . ?
C12B C13B 1.537(3) . ?
C13B H13B 0.9800 . ?
C13B C14B 1.529(3) . ?
C13B C16B 1.562(3) . ?
C14B H14B 0.9800 . ?
C15B H15B 0.9800 . ?
C15B C16B 1.593(3) . ?
C16B C17B 1.529(3) . ?
C17B H17G 0.9600 . ?
C17B H17H 0.9600 . ?
C17B H17I 0.9600 . ?
C18B H18E 0.9300 . ?
C18B H18F 0.9300 . ?
C19B H19G 0.9600 . ?
C19B H19H 0.9600 . ?
C19B H19I 0.9600 . ?
C20B H20G 0.9600 . ?
C20B H20H 0.9600 . ?
C20B H20I 0.9600 . ?
C21B C22B 1.501(4) . ?
C22B H22G 0.9600 . ?
C22B H22H 0.9600 . ?
C22B H22I 0.9600 . ?
C23B C24B 1.503(5) . ?
C24B H24G 0.9600 . ?
C24B H24H 0.9600 . ?
C24B H24I 0.9600 . ?
C25B C26B 1.505(4) . ?
C26B H26G 0.9600 . ?
C26B H26H 0.9600 . ?
C26B H26I 0.9600 . ?
C27B C28B 1.501(4) . ?
C28B H28G 0.9600 . ?
C28B H28H 0.9600 . ?
C28B H28I 0.9600 . ?
C29B C30B 1.505(4) . ?
C30B H30G 0.9600 . ?
C30B H30H 0.9600 . ?
C30B H30I 0.9600 . ?
C31B C32B 1.468(13) . ?
C31B C34B 1.56(3) . ?
C32B H32E 0.9700 . ?
C32B H32F 0.9700 . ?
C32B C33B 1.518(9) . ?
C33B H33G 0.9600 . ?
C33B H33H 0.9600 . ?
C33B H33I 0.9600 . ?
C34B H34A 0.9700 . ?
C34B H34B 0.9700 . ?
C34B C35B 1.535(10) . ?
C35B H35A 0.9600 . ?
C35B H35B 0.9600 . ?
C35B H35C 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 O1 C10 109.56(18) . . ?
C4 O3 H3 109.5 . . ?
C21 O4 C6 115.24(19) . . ?
C23 O6 C7 116.8(2) . . ?
C25 O8 C11 114.71(18) . . ?
C27 O10 C15 115.79(19) . . ?
C29 O12 C16 120.04(19) . . ?
C31 O14 C14 116.0(2) . . ?
C2 C1 H1 106.2 . . ?
C2 C1 C4 116.77(19) . . ?
C2 C1 C10 101.64(18) . . ?
C4 C1 H1 106.2 . . ?
C4 C1 C10 118.8(2) . . ?
C10 C1 H1 106.2 . . ?
C1 C2 H2A 111.3 . . ?
C1 C2 H2B 111.3 . . ?
H2A C2 H2B 109.2 . . ?
C3 C2 C1 102.58(19) . . ?
C3 C2 H2A 111.3 . . ?
C3 C2 H2B 111.3 . . ?
O1 C3 C2 109.7(2) . . ?
O2 C3 O1 121.0(2) . . ?
O2 C3 C2 129.4(2) . . ?
O3 C4 C1 107.63(19) . . ?
O3 C4 C5 112.28(19) . . ?
O3 C4 C6 111.0(2) . . ?
C1 C4 C6 107.34(18) . . ?
C5 C4 C1 108.7(2) . . ?
C5 C4 C6 109.7(2) . . ?
C18 C5 C4 120.6(3) . . ?
C18 C5 C19 121.2(2) . . ?
C19 C5 C4 118.1(2) . . ?
O4 C6 C4 107.11(18) . . ?
O4 C6 H6 109.4 . . ?
O4 C6 C7 108.15(19) . . ?
C4 C6 H6 109.4 . . ?
C7 C6 C4 113.2(2) . . ?
C7 C6 H6 109.4 . . ?
O6 C7 C6 108.35(18) . . ?
O6 C7 H7 108.7 . . ?
O6 C7 C8 108.98(18) . . ?
C6 C7 H7 108.7 . . ?
C8 C7 C6 113.3(2) . . ?
C8 C7 H7 108.7 . . ?
C7 C8 C9 112.95(18) . . ?
C7 C8 C14 114.56(19) . . ?
C7 C8 C15 115.9(2) . . ?
C14 C8 C9 106.78(19) . . ?
C14 C8 C15 102.37(18) . . ?
C15 C8 C9 103.02(18) . . ?
C8 C9 H9 101.9 . . ?
C10 C9 C8 116.98(19) . . ?
C10 C9 H9 101.9 . . ?
C11 C9 C8 115.1(2) . . ?
C11 C9 H9 101.9 . . ?
C11 C9 C10 115.6(2) . . ?
O1 C10 C1 100.44(18) . . ?
O1 C10 C9 105.24(18) . . ?
O1 C10 C20 103.04(18) . . ?
C1 C10 C9 116.1(2) . . ?
C20 C10 C1 117.5(2) . . ?
C20 C10 C9 112.0(2) . . ?
O8 C11 C9 111.05(19) . . ?
O8 C11 H11A 108.6 . . ?
O8 C11 C12 110.71(19) . . ?
C9 C11 H11A 108.6 . . ?
C9 C11 C12 109.3(2) . . ?
C12 C11 H11A 108.6 . . ?
C11 C12 H12C 108.9 . . ?
C11 C12 H12D 108.9 . . ?
H12C C12 H12D 107.7 . . ?
C13 C12 C11 113.43(19) . . ?
C13 C12 H12C 108.9 . . ?
C13 C12 H12D 108.9 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 C16 117.0(2) . . ?
C14 C13 C12 107.29(19) . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 C16 103.73(19) . . ?
C16 C13 H13A 109.5 . . ?
O14 C14 C8 108.95(19) . . ?
O14 C14 C13 110.62(18) . . ?
O14 C14 H14A 111.7 . . ?
C8 C14 H14A 111.7 . . ?
C13 C14 C8 101.73(19) . . ?
C13 C14 H14A 111.7 . . ?
O10 C15 C8 112.12(19) . . ?
O10 C15 H15A 109.0 . . ?
O10 C15 C16 113.81(18) . . ?
C8 C15 H15A 109.0 . . ?
C8 C15 C16 103.8(2) . . ?
C16 C15 H15A 109.0 . . ?
O12 C16 C13 109.49(19) . . ?
O12 C16 C15 103.76(18) . . ?
O12 C16 C17 109.7(2) . . ?
C13 C16 C15 105.24(19) . . ?
C17 C16 C13 116.2(2) . . ?
C17 C16 C15 111.7(2) . . ?
C16 C17 H17D 109.5 . . ?
C16 C17 H17E 109.5 . . ?
C16 C17 H17F 109.5 . . ?
H17D C17 H17E 109.5 . . ?
H17D C17 H17F 109.5 . . ?
H17E C17 H17F 109.5 . . ?
C5 C18 H18C 120.0 . . ?
C5 C18 H18D 120.0 . . ?
H18C C18 H18D 120.0 . . ?
C5 C19 H19D 109.5 . . ?
C5 C19 H19E 109.5 . . ?
C5 C19 H19F 109.5 . . ?
H19D C19 H19E 109.5 . . ?
H19D C19 H19F 109.5 . . ?
H19E C19 H19F 109.5 . . ?
C10 C20 H20D 109.5 . . ?
C10 C20 H20E 109.5 . . ?
C10 C20 H20F 109.5 . . ?
H20D C20 H20E 109.5 . . ?
H20D C20 H20F 109.5 . . ?
H20E C20 H20F 109.5 . . ?
O4 C21 C22 111.7(2) . . ?
O5 C21 O4 123.6(2) . . ?
O5 C21 C22 124.7(3) . . ?
C21 C22 H22D 109.5 . . ?
C21 C22 H22E 109.5 . . ?
C21 C22 H22F 109.5 . . ?
H22D C22 H22E 109.5 . . ?
H22D C22 H22F 109.5 . . ?
H22E C22 H22F 109.5 . . ?
O6 C23 C24 109.5(2) . . ?
O7 C23 O6 125.5(3) . . ?
O7 C23 C24 125.0(3) . . ?
C23 C24 H24D 109.5 . . ?
C23 C24 H24E 109.5 . . ?
C23 C24 H24F 109.5 . . ?
H24D C24 H24E 109.5 . . ?
H24D C24 H24F 109.5 . . ?
H24E C24 H24F 109.5 . . ?
O8 C25 C26 111.5(2) . . ?
O9 C25 O8 122.1(2) . . ?
O9 C25 C26 126.5(3) . . ?
C25 C26 H26D 109.5 . . ?
C25 C26 H26E 109.5 . . ?
C25 C26 H26F 109.5 . . ?
H26D C26 H26E 109.5 . . ?
H26D C26 H26F 109.5 . . ?
H26E C26 H26F 109.5 . . ?
O10 C27 C28 111.4(2) . . ?
O11 C27 O10 123.5(2) . . ?
O11 C27 C28 125.1(3) . . ?
C27 C28 H28D 109.5 . . ?
C27 C28 H28E 109.5 . . ?
C27 C28 H28F 109.5 . . ?
H28D C28 H28E 109.5 . . ?
H28D C28 H28F 109.5 . . ?
H28E C28 H28F 109.5 . . ?
O12 C29 C30 109.8(2) . . ?
O13 C29 O12 124.7(2) . . ?
O13 C29 C30 125.4(2) . . ?
C29 C30 H30D 109.5 . . ?
C29 C30 H30E 109.5 . . ?
C29 C30 H30F 109.5 . . ?
H30D C30 H30E 109.5 . . ?
H30D C30 H30F 109.5 . . ?
H30E C30 H30F 109.5 . . ?
O14 C31 C32 109.5(2) . . ?
O15 C31 O14 125.3(2) . . ?
O15 C31 C32 125.2(2) . . ?
C31 C32 H32C 108.9 . . ?
C31 C32 H32D 108.9 . . ?
H32C C32 H32D 107.7 . . ?
C33 C32 C31 113.4(3) . . ?
C33 C32 H32C 108.9 . . ?
C33 C32 H32D 108.9 . . ?
C32 C33 H33D 109.5 . . ?
C32 C33 H33E 109.5 . . ?
C32 C33 H33F 109.5 . . ?
H33D C33 H33E 109.5 . . ?
H33D C33 H33F 109.5 . . ?
H33E C33 H33F 109.5 . . ?
C3A O1A C10A 108.94(17) . . ?
C4A O3A H3A 109.5 . . ?
C21A O4A C6A 117.0(2) . . ?
C23A O6A C7A 117.6(2) . . ?
C25A O8A C11A 115.2(2) . . ?
C27A O10A C15A 114.9(2) . . ?
C29A O12A C16A 119.02(19) . . ?
C31A O14A C14A 116.8(2) . . ?
C2A C1A H1A 106.5 . . ?
C2A C1A C10A 102.1(2) . . ?
C4A C1A H1A 106.5 . . ?
C4A C1A C2A 115.9(2) . . ?
C4A C1A C10A 118.4(2) . . ?
C10A C1A H1A 106.5 . . ?
C1A C2A H2AA 111.2 . . ?
C1A C2A H2AB 111.2 . . ?
H2AA C2A H2AB 109.1 . . ?
C3A C2A C1A 102.76(19) . . ?
C3A C2A H2AA 111.2 . . ?
C3A C2A H2AB 111.2 . . ?
O1A C3A C2A 109.7(2) . . ?
O2A C3A O1A 121.3(2) . . ?
O2A C3A C2A 129.0(2) . . ?
O3A C4A C1A 107.4(2) . . ?
O3A C4A C5A 112.2(2) . . ?
O3A C4A C6A 110.5(2) . . ?
C1A C4A C5A 109.0(2) . . ?
C1A C4A C6A 108.35(19) . . ?
C5A C4A C6A 109.2(2) . . ?
C18A C5A C4A 121.3(3) . . ?
C18A C5A C19A 120.5(3) . . ?
C19A C5A C4A 118.2(2) . . ?
O4A C6A C4A 104.30(18) . . ?
O4A C6A H6A 109.8 . . ?
O4A C6A C7A 108.79(19) . . ?
C4A C6A H6A 109.8 . . ?
C7A C6A C4A 114.1(2) . . ?
C7A C6A H6A 109.8 . . ?
O6A C7A C6A 107.2(2) . . ?
O6A C7A H7A 109.0 . . ?
O6A C7A C8A 108.65(19) . . ?
C6A C7A H7A 109.0 . . ?
C6A C7A C8A 113.9(2) . . ?
C8A C7A H7A 109.0 . . ?
C7A C8A C9A 113.75(19) . . ?
C7A C8A C15A 114.9(2) . . ?
C14A C8A C7A 115.2(2) . . ?
C14A C8A C9A 106.54(19) . . ?
C14A C8A C15A 102.64(19) . . ?
C15A C8A C9A 102.42(19) . . ?
C8A C9A H9A 101.9 . . ?
C10A C9A C8A 116.80(18) . . ?
C10A C9A H9A 101.9 . . ?
C11A C9A C8A 115.3(2) . . ?
C11A C9A H9A 101.9 . . ?
C11A C9A C10A 115.45(19) . . ?
O1A C10A C1A 100.67(18) . . ?
O1A C10A C9A 105.23(17) . . ?
O1A C10A C20A 103.0(2) . . ?
C1A C10A C9A 116.2(2) . . ?
C20A C10A C1A 118.0(2) . . ?
C20A C10A C9A 111.2(2) . . ?
O8A C11A C9A 112.01(19) . . ?
O8A C11A H11 108.2 . . ?
O8A C11A C12A 110.6(2) . . ?
C9A C11A H11 108.2 . . ?
C9A C11A C12A 109.6(2) . . ?
C12A C11A H11 108.2 . . ?
C11A C12A H12A 109.0 . . ?
C11A C12A H12B 109.0 . . ?
H12A C12A H12B 107.8 . . ?
C13A C12A C11A 113.07(19) . . ?
C13A C12A H12A 109.0 . . ?
C13A C12A H12B 109.0 . . ?
C12A C13A H13 109.7 . . ?
C12A C13A C16A 115.6(2) . . ?
C14A C13A C12A 107.38(19) . . ?
C14A C13A H13 109.7 . . ?
C14A C13A C16A 104.4(2) . . ?
C16A C13A H13 109.7 . . ?
O14A C14A C8A 109.66(19) . . ?
O14A C14A C13A 109.58(19) . . ?
O14A C14A H14 111.8 . . ?
C8A C14A H14 111.8 . . ?
C13A C14A C8A 101.9(2) . . ?
C13A C14A H14 111.8 . . ?
O10A C15A C8A 112.1(2) . . ?
O10A C15A H15 109.5 . . ?
O10A C15A C16A 112.49(18) . . ?
C8A C15A H15 109.5 . . ?
C8A C15A C16A 103.7(2) . . ?
C16A C15A H15 109.5 . . ?
O12A C16A C13A 108.7(2) . . ?
O12A C16A C15A 104.02(18) . . ?
O12A C16A C17A 108.9(2) . . ?
C13A C16A C15A 105.2(2) . . ?
C17A C16A C13A 117.7(2) . . ?
C17A C16A C15A 111.4(2) . . ?
C16A C17A H17A 109.5 . . ?
C16A C17A H17B 109.5 . . ?
C16A C17A H17C 109.5 . . ?
H17A C17A H17B 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C5A C18A H18A 120.0 . . ?
C5A C18A H18B 120.0 . . ?
H18A C18A H18B 120.0 . . ?
C5A C19A H19A 109.5 . . ?
C5A C19A H19B 109.5 . . ?
C5A C19A H19C 109.5 . . ?
H19A C19A H19B 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C10A C20A H20A 109.5 . . ?
C10A C20A H20B 109.5 . . ?
C10A C20A H20C 109.5 . . ?
H20A C20A H20B 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
O4A C21A C22A 110.5(3) . . ?
O5A C21A O4A 123.6(3) . . ?
O5A C21A C22A 125.8(3) . . ?
C21A C22A H22A 109.5 . . ?
C21A C22A H22B 109.5 . . ?
C21A C22A H22C 109.5 . . ?
H22A C22A H22B 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
O6A C23A C24A 110.0(3) . . ?
O7A C23A O6A 124.4(2) . . ?
O7A C23A C24A 125.6(3) . . ?
C23A C24A H24A 109.5 . . ?
C23A C24A H24B 109.5 . . ?
C23A C24A H24C 109.5 . . ?
H24A C24A H24B 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
O8A C25A C26A 112.3(3) . . ?
O9A C25A O8A 122.1(3) . . ?
O9A C25A C26A 125.6(3) . . ?
C25A C26A H26A 109.5 . . ?
C25A C26A H26B 109.5 . . ?
C25A C26A H26C 109.5 . . ?
H26A C26A H26B 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
O10A C27A C28A 111.6(3) . . ?
O11A C27A O10A 123.9(2) . . ?
O11A C27A C28A 124.5(3) . . ?
C27A C28A H28A 109.5 . . ?
C27A C28A H28B 109.5 . . ?
C27A C28A H28C 109.5 . . ?
H28A C28A H28B 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
O12A C29A C30A 110.0(2) . . ?
O13A C29A O12A 125.2(2) . . ?
O13A C29A C30A 124.8(2) . . ?
C29A C30A H30A 109.5 . . ?
C29A C30A H30B 109.5 . . ?
C29A C30A H30C 109.5 . . ?
H30A C30A H30B 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
O14A C31A C32A 110.6(2) . . ?
O15A C31A O14A 124.6(2) . . ?
O15A C31A C32A 124.8(3) . . ?
C31A C32A H32A 109.1 . . ?
C31A C32A H32B 109.1 . . ?
C31A C32A C33A 112.5(3) . . ?
H32A C32A H32B 107.8 . . ?
C33A C32A H32A 109.1 . . ?
C33A C32A H32B 109.1 . . ?
C32A C33A H33A 109.5 . . ?
C32A C33A H33B 109.5 . . ?
C32A C33A H33C 109.5 . . ?
H33A C33A H33B 109.5 . . ?
H33A C33A H33C 109.5 . . ?
H33B C33A H33C 109.5 . . ?
C3B O1B C10B 109.37(17) . . ?
C4B O3B H3B 109.5 . . ?
C21B O4B C6B 116.36(19) . . ?
C23B O6B C7B 116.2(2) . . ?
C25B O8B C11B 114.68(18) . . ?
C27B O10B C15B 115.38(19) . . ?
C29B O12B C16B 119.73(18) . . ?
C31B O14B C14B 116.5(2) . . ?
C2B C1B H1B 106.2 . . ?
C2B C1B C4B 116.9(2) . . ?
C2B C1B C10B 102.04(19) . . ?
C4B C1B H1B 106.2 . . ?
C4B C1B C10B 118.4(2) . . ?
C10B C1B H1B 106.2 . . ?
C1B C2B H2BA 111.5 . . ?
C1B C2B H2BB 111.5 . . ?
H2BA C2B H2BB 109.3 . . ?
C3B C2B C1B 101.3(2) . . ?
C3B C2B H2BA 111.5 . . ?
C3B C2B H2BB 111.5 . . ?
O1B C3B C2B 110.5(2) . . ?
O2B C3B O1B 120.8(2) . . ?
O2B C3B C2B 128.7(2) . . ?
O3B C4B C1B 107.63(18) . . ?
O3B C4B C5B 111.6(2) . . ?
O3B C4B C6B 111.5(2) . . ?
C1B C4B C5B 107.9(2) . . ?
C1B C4B C6B 109.17(19) . . ?
C5B C4B C6B 108.90(19) . . ?
C18B C5B C4B 120.7(2) . . ?
C18B C5B C19B 121.8(3) . . ?
C19B C5B C4B 117.4(2) . . ?
O4B C6B C4B 104.45(19) . . ?
O4B C6B H6B 109.6 . . ?
O4B C6B C7B 108.97(19) . . ?
C4B C6B H6B 109.6 . . ?
C4B C6B C7B 114.56(19) . . ?
C7B C6B H6B 109.6 . . ?
O6B C7B C6B 106.97(18) . . ?
O6B C7B H7B 109.1 . . ?
O6B C7B C8B 109.4(2) . . ?
C6B C7B H7B 109.1 . . ?
C8B C7B C6B 113.03(19) . . ?
C8B C7B H7B 109.1 . . ?
C7B C8B C9B 113.3(2) . . ?
C7B C8B C15B 115.53(19) . . ?
C14B C8B C7B 114.75(19) . . ?
C14B C8B C9B 106.94(17) . . ?
C14B C8B C15B 102.55(19) . . ?
C15B C8B C9B 102.42(18) . . ?
C8B C9B H9B 102.2 . . ?
C10B C9B C8B 117.16(18) . . ?
C10B C9B H9B 102.2 . . ?
C11B C9B C8B 114.60(18) . . ?
C11B C9B H9B 102.2 . . ?
C11B C9B C10B 115.3(2) . . ?
O1B C10B C1B 100.79(18) . . ?
O1B C10B C9B 104.55(17) . . ?
O1B C10B C20B 103.47(17) . . ?
C1B C10B C9B 115.95(19) . . ?
C1B C10B C20B 116.9(2) . . ?
C20B C10B C9B 112.6(2) . . ?
O8B C11B C9B 111.43(18) . . ?
O8B C11B H11B 108.4 . . ?
O8B C11B C12B 109.95(18) . . ?
C9B C11B H11B 108.4 . . ?
C12B C11B C9B 110.2(2) . . ?
C12B C11B H11B 108.4 . . ?
C11B C12B H12E 109.0 . . ?
C11B C12B H12F 109.0 . . ?
C11B C12B C13B 113.08(19) . . ?
H12E C12B H12F 107.8 . . ?
C13B C12B H12E 109.0 . . ?
C13B C12B H12F 109.0 . . ?
C12B C13B H13B 109.7 . . ?
C12B C13B C16B 116.07(19) . . ?
C14B C13B C12B 107.3(2) . . ?
C14B C13B H13B 109.7 . . ?
C14B C13B C16B 104.01(18) . . ?
C16B C13B H13B 109.7 . . ?
O14B C14B C8B 109.59(18) . . ?
O14B C14B C13B 109.7(2) . . ?
O14B C14B H14B 111.8 . . ?
C8B C14B H14B 111.8 . . ?
C13B C14B C8B 101.80(18) . . ?
C13B C14B H14B 111.8 . . ?
O10B C15B C8B 111.75(19) . . ?
O10B C15B H15B 109.2 . . ?
O10B C15B C16B 113.27(19) . . ?
C8B C15B H15B 109.2 . . ?
C8B C15B C16B 104.19(18) . . ?
C16B C15B H15B 109.2 . . ?
O12B C16B C13B 109.21(18) . . ?
O12B C16B C15B 105.00(17) . . ?
O12B C16B C17B 109.4(2) . . ?
C13B C16B C15B 105.21(19) . . ?
C17B C16B C13B 115.92(19) . . ?
C17B C16B C15B 111.53(19) . . ?
C16B C17B H17G 109.5 . . ?
C16B C17B H17H 109.5 . . ?
C16B C17B H17I 109.5 . . ?
H17G C17B H17H 109.5 . . ?
H17G C17B H17I 109.5 . . ?
H17H C17B H17I 109.5 . . ?
C5B C18B H18E 120.0 . . ?
C5B C18B H18F 120.0 . . ?
H18E C18B H18F 120.0 . . ?
C5B C19B H19G 109.5 . . ?
C5B C19B H19H 109.5 . . ?
C5B C19B H19I 109.5 . . ?
H19G C19B H19H 109.5 . . ?
H19G C19B H19I 109.5 . . ?
H19H C19B H19I 109.5 . . ?
C10B C20B H20G 109.5 . . ?
C10B C20B H20H 109.5 . . ?
C10B C20B H20I 109.5 . . ?
H20G C20B H20H 109.5 . . ?
H20G C20B H20I 109.5 . . ?
H20H C20B H20I 109.5 . . ?
O4B C21B C22B 110.0(2) . . ?
O5B C21B O4B 123.9(2) . . ?
O5B C21B C22B 126.0(3) . . ?
C21B C22B H22G 109.5 . . ?
C21B C22B H22H 109.5 . . ?
C21B C22B H22I 109.5 . . ?
H22G C22B H22H 109.5 . . ?
H22G C22B H22I 109.5 . . ?
H22H C22B H22I 109.5 . . ?
O6B C23B C24B 109.5(3) . . ?
O7B C23B O6B 124.9(3) . . ?
O7B C23B C24B 125.6(3) . . ?
C23B C24B H24G 109.5 . . ?
C23B C24B H24H 109.5 . . ?
C23B C24B H24I 109.5 . . ?
H24G C24B H24H 109.5 . . ?
H24G C24B H24I 109.5 . . ?
H24H C24B H24I 109.5 . . ?
O8B C25B C26B 111.6(2) . . ?
O9B C25B O8B 123.0(2) . . ?
O9B C25B C26B 125.4(2) . . ?
C25B C26B H26G 109.5 . . ?
C25B C26B H26H 109.5 . . ?
C25B C26B H26I 109.5 . . ?
H26G C26B H26H 109.5 . . ?
H26G C26B H26I 109.5 . . ?
H26H C26B H26I 109.5 . . ?
O10B C27B C28B 110.5(2) . . ?
O11B C27B O10B 124.6(2) . . ?
O11B C27B C28B 124.9(3) . . ?
C27B C28B H28G 109.5 . . ?
C27B C28B H28H 109.5 . . ?
C27B C28B H28I 109.5 . . ?
H28G C28B H28H 109.5 . . ?
H28G C28B H28I 109.5 . . ?
H28H C28B H28I 109.5 . . ?
O12B C29B C30B 109.7(2) . . ?
O13B C29B O12B 124.7(2) . . ?
O13B C29B C30B 125.6(2) . . ?
C29B C30B H30G 109.5 . . ?
C29B C30B H30H 109.5 . . ?
C29B C30B H30I 109.5 . . ?
H30G C30B H30H 109.5 . . ?
H30G C30B H30I 109.5 . . ?
H30H C30B H30I 109.5 . . ?
O14B C31B C32B 109.2(5) . . ?
O14B C31B C34B 115.5(11) . . ?
O15B C31B O14B 125.2(3) . . ?
O15B C31B C32B 125.5(5) . . ?
O15B C31B C34B 118.7(10) . . ?
C32B C31B C34B 11.9(12) . . ?
C31B C32B H32E 108.0 . . ?
C31B C32B H32F 108.0 . . ?
C31B C32B C33B 117.0(10) . . ?
H32E C32B H32F 107.3 . . ?
C33B C32B H32E 108.0 . . ?
C33B C32B H32F 108.0 . . ?
C32B C33B H33G 109.5 . . ?
C32B C33B H33H 109.5 . . ?
C32B C33B H33I 109.5 . . ?
H33G C33B H33H 109.5 . . ?
H33G C33B H33I 109.5 . . ?
H33H C33B H33I 109.5 . . ?
C31B C34B H34A 110.4 . . ?
C31B C34B H34B 110.4 . . ?
H34A C34B H34B 108.6 . . ?
C35B C34B C31B 106.8(15) . . ?
C35B C34B H34A 110.4 . . ?
C35B C34B H34B 110.4 . . ?
C34B C35B H35A 109.5 . . ?
C34B C35B H35B 109.5 . . ?
C34B C35B H35C 109.5 . . ?
H35A C35B H35B 109.5 . . ?
H35A C35B H35C 109.5 . . ?
H35B C35B H35C 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
O3 C4 C5 C18 7.3(3) . . . . ?
O3 C4 C5 C19 -174.4(2) . . . . ?
O3 C4 C6 O4 75.0(2) . . . . ?
O3 C4 C6 C7 -44.1(3) . . . . ?
O4 C6 C7 O6 20.8(2) . . . . ?
O4 C6 C7 C8 141.90(19) . . . . ?
O6 C7 C8 C9 177.81(19) . . . . ?
O6 C7 C8 C14 55.2(3) . . . . ?
O6 C7 C8 C15 -63.7(3) . . . . ?
O8 C11 C12 C13 -89.1(2) . . . . ?
O10 C15 C16 O12 1.8(3) . . . . ?
O10 C15 C16 C13 116.8(2) . . . . ?
O10 C15 C16 C17 -116.3(2) . . . . ?
O14 C31 C32 C33 169.6(3) . . . . ?
O15 C31 C32 C33 -11.1(5) . . . . ?
C1 C2 C3 O1 -13.1(3) . . . . ?
C1 C2 C3 O2 167.5(3) . . . . ?
C1 C4 C5 C18 -111.7(3) . . . . ?
C1 C4 C5 C19 66.7(3) . . . . ?
C1 C4 C6 O4 -167.59(19) . . . . ?
C1 C4 C6 C7 73.3(2) . . . . ?
C2 C1 C4 O3 -61.5(3) . . . . ?
C2 C1 C4 C5 60.4(3) . . . . ?
C2 C1 C4 C6 178.9(2) . . . . ?
C2 C1 C10 O1 -39.2(2) . . . . ?
C2 C1 C10 C9 -152.0(2) . . . . ?
C2 C1 C10 C20 71.6(2) . . . . ?
C3 O1 C10 C1 33.2(2) . . . . ?
C3 O1 C10 C9 154.1(2) . . . . ?
C3 O1 C10 C20 -88.4(2) . . . . ?
C4 C1 C2 C3 163.1(2) . . . . ?
C4 C1 C10 O1 -168.83(19) . . . . ?
C4 C1 C10 C9 78.4(3) . . . . ?
C4 C1 C10 C20 -58.1(3) . . . . ?
C4 C6 C7 O6 139.32(19) . . . . ?
C4 C6 C7 C8 -99.6(2) . . . . ?
C5 C4 C6 O4 -49.6(3) . . . . ?
C5 C4 C6 C7 -168.75(19) . . . . ?
C6 O4 C21 O5 -11.2(4) . . . . ?
C6 O4 C21 C22 169.8(2) . . . . ?
C6 C4 C5 C18 131.2(2) . . . . ?
C6 C4 C5 C19 -50.4(3) . . . . ?
C6 C7 C8 C9 57.1(3) . . . . ?
C6 C7 C8 C14 -65.5(3) . . . . ?
C6 C7 C8 C15 175.61(19) . . . . ?
C7 O6 C23 O7 0.8(4) . . . . ?
C7 O6 C23 C24 -179.6(2) . . . . ?
C7 C8 C9 C10 17.0(3) . . . . ?
C7 C8 C9 C11 -123.6(2) . . . . ?
C7 C8 C14 O14 -57.0(3) . . . . ?
C7 C8 C14 C13 -173.83(19) . . . . ?
C7 C8 C15 O10 34.0(3) . . . . ?
C7 C8 C15 C16 157.30(19) . . . . ?
C8 C9 C10 O1 175.26(19) . . . . ?
C8 C9 C10 C1 -74.7(3) . . . . ?
C8 C9 C10 C20 64.0(3) . . . . ?
C8 C9 C11 O8 71.0(2) . . . . ?
C8 C9 C11 C12 -51.4(3) . . . . ?
C8 C15 C16 O12 -120.38(19) . . . . ?
C8 C15 C16 C13 -5.4(2) . . . . ?
C8 C15 C16 C17 121.6(2) . . . . ?
C9 C8 C14 O14 177.17(18) . . . . ?
C9 C8 C14 C13 60.3(2) . . . . ?
C9 C8 C15 O10 157.85(18) . . . . ?
C9 C8 C15 C16 -78.9(2) . . . . ?
C9 C11 C12 C13 33.6(3) . . . . ?
C10 O1 C3 O2 166.4(2) . . . . ?
C10 O1 C3 C2 -13.1(3) . . . . ?
C10 C1 C2 C3 32.2(2) . . . . ?
C10 C1 C4 O3 60.9(3) . . . . ?
C10 C1 C4 C5 -177.3(2) . . . . ?
C10 C1 C4 C6 -58.7(3) . . . . ?
C10 C9 C11 O8 -70.2(2) . . . . ?
C10 C9 C11 C12 167.42(19) . . . . ?
C11 O8 C25 O9 3.7(3) . . . . ?
C11 O8 C25 C26 -176.51(19) . . . . ?
C11 C9 C10 O1 -44.3(3) . . . . ?
C11 C9 C10 C1 65.7(3) . . . . ?
C11 C9 C10 C20 -155.6(2) . . . . ?
C11 C12 C13 C14 30.3(3) . . . . ?
C11 C12 C13 C16 -85.6(3) . . . . ?
C12 C13 C14 O14 163.98(19) . . . . ?
C12 C13 C14 C8 -80.4(2) . . . . ?
C12 C13 C16 O12 -154.93(19) . . . . ?
C12 C13 C16 C15 94.1(2) . . . . ?
C12 C13 C16 C17 -30.0(3) . . . . ?
C14 O14 C31 O15 5.2(3) . . . . ?
C14 O14 C31 C32 -175.6(2) . . . . ?
C14 C8 C9 C10 143.8(2) . . . . ?
C14 C8 C9 C11 3.2(3) . . . . ?
C14 C8 C15 O10 -91.4(2) . . . . ?
C14 C8 C15 C16 31.9(2) . . . . ?
C14 C13 C16 O12 87.2(2) . . . . ?
C14 C13 C16 C15 -23.8(2) . . . . ?
C14 C13 C16 C17 -147.9(2) . . . . ?
C15 O10 C27 O11 -3.7(3) . . . . ?
C15 O10 C27 C28 176.8(2) . . . . ?
C15 C8 C9 C10 -108.7(2) . . . . ?
C15 C8 C9 C11 110.6(2) . . . . ?
C15 C8 C14 O14 69.3(2) . . . . ?
C15 C8 C14 C13 -47.6(2) . . . . ?
C16 O12 C29 O13 2.3(4) . . . . ?
C16 O12 C29 C30 -177.7(2) . . . . ?
C16 C13 C14 O14 -71.6(2) . . . . ?
C16 C13 C14 C8 44.1(2) . . . . ?
C21 O4 C6 C4 148.8(2) . . . . ?
C21 O4 C6 C7 -88.9(2) . . . . ?
C23 O6 C7 C6 -102.5(2) . . . . ?
C23 O6 C7 C8 133.7(2) . . . . ?
C25 O8 C11 C9 159.39(19) . . . . ?
C25 O8 C11 C12 -79.0(2) . . . . ?
C27 O10 C15 C8 -162.94(19) . . . . ?
C27 O10 C15 C16 79.6(3) . . . . ?
C29 O12 C16 C13 65.7(3) . . . . ?
C29 O12 C16 C15 177.7(2) . . . . ?
C29 O12 C16 C17 -62.9(3) . . . . ?
C31 O14 C14 C8 159.58(19) . . . . ?
C31 O14 C14 C13 -89.4(2) . . . . ?
O3A C4A C5A C18A 5.4(3) . . . . ?
O3A C4A C5A C19A -174.6(2) . . . . ?
O3A C4A C6A O4A 73.4(3) . . . . ?
O3A C4A C6A C7A -45.1(3) . . . . ?
O4A C6A C7A O6A 27.0(3) . . . . ?
O4A C6A C7A C8A 147.2(2) . . . . ?
O6A C7A C8A C9A 176.2(2) . . . . ?
O6A C7A C8A C14A 52.8(3) . . . . ?
O6A C7A C8A C15A -66.2(3) . . . . ?
O8A C11A C12A C13A -91.2(3) . . . . ?
O10A C15A C16A O12A -0.2(3) . . . . ?
O10A C15A C16A C13A 114.0(2) . . . . ?
O10A C15A C16A C17A -117.4(2) . . . . ?
O14A C31A C32A C33A -169.8(3) . . . . ?
O15A C31A C32A C33A 12.1(5) . . . . ?
C1A C2A C3A O1A -9.7(3) . . . . ?
C1A C2A C3A O2A 169.4(3) . . . . ?
C1A C4A C5A C18A -113.4(3) . . . . ?
C1A C4A C5A C19A 66.6(3) . . . . ?
C1A C4A C6A O4A -169.1(2) . . . . ?
C1A C4A C6A C7A 72.3(3) . . . . ?
C2A C1A C4A O3A -61.8(3) . . . . ?
C2A C1A C4A C5A 60.0(3) . . . . ?
C2A C1A C4A C6A 178.7(2) . . . . ?
C2A C1A C10A O1A -38.9(2) . . . . ?
C2A C1A C10A C9A -151.92(19) . . . . ?
C2A C1A C10A C20A 72.1(2) . . . . ?
C3A O1A C10A C1A 34.8(2) . . . . ?
C3A O1A C10A C9A 155.9(2) . . . . ?
C3A O1A C10A C20A -87.5(2) . . . . ?
C4A C1A C2A C3A 160.2(2) . . . . ?
C4A C1A C10A O1A -167.5(2) . . . . ?
C4A C1A C10A C9A 79.5(3) . . . . ?
C4A C1A C10A C20A -56.5(3) . . . . ?
C4A C6A C7A O6A 143.0(2) . . . . ?
C4A C6A C7A C8A -96.8(2) . . . . ?
C5A C4A C6A O4A -50.5(3) . . . . ?
C5A C4A C6A C7A -169.04(19) . . . . ?
C6A O4A C21A O5A 3.6(4) . . . . ?
C6A O4A C21A C22A -176.3(2) . . . . ?
C6A C4A C5A C18A 128.4(3) . . . . ?
C6A C4A C5A C19A -51.7(3) . . . . ?
C6A C7A C8A C9A 56.8(3) . . . . ?
C6A C7A C8A C14A -66.6(3) . . . . ?
C6A C7A C8A C15A 174.4(2) . . . . ?
C7A O6A C23A O7A 0.9(4) . . . . ?
C7A O6A C23A C24A -178.6(2) . . . . ?
C7A C8A C9A C10A 15.6(3) . . . . ?
C7A C8A C9A C11A -124.9(2) . . . . ?
C7A C8A C14A O14A -56.5(3) . . . . ?
C7A C8A C14A C13A -172.58(19) . . . . ?
C7A C8A C15A O10A 37.1(3) . . . . ?
C7A C8A C15A C16A 158.7(2) . . . . ?
C8A C9A C10A O1A 175.9(2) . . . . ?
C8A C9A C10A C1A -73.7(3) . . . . ?
C8A C9A C10A C20A 65.1(3) . . . . ?
C8A C9A C11A O8A 72.0(2) . . . . ?
C8A C9A C11A C12A -51.1(3) . . . . ?
C8A C15A C16A O12A -121.5(2) . . . . ?
C8A C15A C16A C13A -7.4(2) . . . . ?
C8A C15A C16A C17A 121.3(2) . . . . ?
C9A C8A C14A O14A 176.29(19) . . . . ?
C9A C8A C14A C13A 60.3(2) . . . . ?
C9A C8A C15A O10A 160.96(19) . . . . ?
C9A C8A C15A C16A -77.4(2) . . . . ?
C9A C11A C12A C13A 32.8(3) . . . . ?
C10A O1A C3A O2A 164.5(2) . . . . ?
C10A O1A C3A C2A -16.2(3) . . . . ?
C10A C1A C2A C3A 30.0(2) . . . . ?
C10A C1A C4A O3A 60.0(3) . . . . ?
C10A C1A C4A C5A -178.2(2) . . . . ?
C10A C1A C4A C6A -59.4(3) . . . . ?
C10A C9A C11A O8A -69.0(3) . . . . ?
C10A C9A C11A C12A 167.9(2) . . . . ?
C11A O8A C25A O9A 1.2(4) . . . . ?
C11A O8A C25A C26A -178.5(2) . . . . ?
C11A C9A C10A O1A -43.7(3) . . . . ?
C11A C9A C10A C1A 66.7(3) . . . . ?
C11A C9A C10A C20A -154.5(2) . . . . ?
C11A C12A C13A C14A 30.9(3) . . . . ?
C11A C12A C13A C16A -85.2(3) . . . . ?
C12A C13A C14A O14A 163.0(2) . . . . ?
C12A C13A C14A C8A -80.9(2) . . . . ?
C12A C13A C16A O12A -152.82(19) . . . . ?
C12A C13A C16A C15A 96.3(2) . . . . ?
C12A C13A C16A C17A -28.5(3) . . . . ?
C14A O14A C31A O15A 4.7(4) . . . . ?
C14A O14A C31A C32A -173.4(2) . . . . ?
C14A C8A C9A C10A 143.6(2) . . . . ?
C14A C8A C9A C11A 3.1(3) . . . . ?
C14A C8A C15A O10A -88.7(2) . . . . ?
C14A C8A C15A C16A 32.9(2) . . . . ?
C14A C13A C16A O12A 89.5(2) . . . . ?
C14A C13A C16A C15A -21.4(2) . . . . ?
C14A C13A C16A C17A -146.2(2) . . . . ?
C15A O10A C27A O11A 1.1(4) . . . . ?
C15A O10A C27A C28A -179.0(2) . . . . ?
C15A C8A C9A C10A -109.0(2) . . . . ?
C15A C8A C9A C11A 110.5(2) . . . . ?
C15A C8A C14A O14A 69.0(2) . . . . ?
C15A C8A C14A C13A -47.0(2) . . . . ?
C16A O12A C29A O13A 1.4(4) . . . . ?
C16A O12A C29A C30A -178.7(2) . . . . ?
C16A C13A C14A O14A -73.8(2) . . . . ?
C16A C13A C14A C8A 42.3(2) . . . . ?
C21A O4A C6A C4A 138.9(2) . . . . ?
C21A O4A C6A C7A -99.0(3) . . . . ?
C23A O6A C7A C6A -108.7(2) . . . . ?
C23A O6A C7A C8A 127.8(2) . . . . ?
C25A O8A C11A C9A 157.8(2) . . . . ?
C25A O8A C11A C12A -79.6(2) . . . . ?
C27A O10A C15A C8A -160.8(2) . . . . ?
C27A O10A C15A C16A 82.8(3) . . . . ?
C29A O12A C16A C13A 63.1(3) . . . . ?
C29A O12A C16A C15A 174.7(2) . . . . ?
C29A O12A C16A C17A -66.4(3) . . . . ?
C31A O14A C14A C8A 155.2(2) . . . . ?
C31A O14A C14A C13A -93.7(3) . . . . ?
O3B C4B C5B C18B 4.4(3) . . . . ?
O3B C4B C5B C19B -176.5(2) . . . . ?
O3B C4B C6B O4B 70.5(2) . . . . ?
O3B C4B C6B C7B -48.6(3) . . . . ?
O4B C6B C7B O6B 25.9(2) . . . . ?
O4B C6B C7B C8B 146.39(19) . . . . ?
O6B C7B C8B C9B 177.73(18) . . . . ?
O6B C7B C8B C14B 54.5(3) . . . . ?
O6B C7B C8B C15B -64.5(2) . . . . ?
O8B C11B C12B C13B -89.4(2) . . . . ?
O10B C15B C16B O12B 1.2(3) . . . . ?
O10B C15B C16B C13B 116.4(2) . . . . ?
O10B C15B C16B C17B -117.1(2) . . . . ?
O14B C31B C32B C33B 178.2(11) . . . . ?
O14B C31B C34B C35B -43(3) . . . . ?
O15B C31B C32B C33B -4.4(17) . . . . ?
O15B C31B C34B C35B 144.8(15) . . . . ?
C1B C2B C3B O1B -15.6(2) . . . . ?
C1B C2B C3B O2B 164.9(2) . . . . ?
C1B C4B C5B C18B -113.6(3) . . . . ?
C1B C4B C5B C19B 65.5(3) . . . . ?
C1B C4B C6B O4B -170.68(18) . . . . ?
C1B C4B C6B C7B 70.2(2) . . . . ?
C2B C1B C4B O3B -58.8(3) . . . . ?
C2B C1B C4B C5B 61.8(3) . . . . ?
C2B C1B C4B C6B -180.0(2) . . . . ?
C2B C1B C10B O1B -39.2(2) . . . . ?
C2B C1B C10B C9B -151.36(19) . . . . ?
C2B C1B C10B C20B 72.0(2) . . . . ?
C3B O1B C10B C1B 31.2(2) . . . . ?
C3B O1B C10B C9B 151.82(18) . . . . ?
C3B O1B C10B C20B -90.1(2) . . . . ?
C4B C1B C2B C3B 164.2(2) . . . . ?
C4B C1B C10B O1B -169.02(18) . . . . ?
C4B C1B C10B C9B 78.8(3) . . . . ?
C4B C1B C10B C20B -57.8(3) . . . . ?
C4B C6B C7B O6B 142.44(19) . . . . ?
C4B C6B C7B C8B -97.0(2) . . . . ?
C5B C4B C6B O4B -53.2(2) . . . . ?
C5B C4B C6B C7B -172.28(18) . . . . ?
C6B O4B C21B O5B -1.4(4) . . . . ?
C6B O4B C21B C22B 178.9(2) . . . . ?
C6B C4B C5B C18B 128.0(3) . . . . ?
C6B C4B C5B C19B -52.9(3) . . . . ?
C6B C7B C8B C9B 58.6(2) . . . . ?
C6B C7B C8B C14B -64.6(3) . . . . ?
C6B C7B C8B C15B 176.36(19) . . . . ?
C7B O6B C23B O7B 0.8(5) . . . . ?
C7B O6B C23B C24B -179.7(3) . . . . ?
C7B C8B C9B C10B 14.4(3) . . . . ?
C7B C8B C9B C11B -125.3(2) . . . . ?
C7B C8B C14B O14B -56.6(3) . . . . ?
C7B C8B C14B C13B -172.7(2) . . . . ?
C7B C8B C15B O10B 34.4(3) . . . . ?
C7B C8B C15B C16B 157.01(19) . . . . ?
C8B C9B C10B O1B 175.48(18) . . . . ?
C8B C9B C10B C1B -74.6(3) . . . . ?
C8B C9B C10B C20B 63.8(3) . . . . ?
C8B C9B C11B O8B 71.3(3) . . . . ?
C8B C9B C11B C12B -51.0(3) . . . . ?
C8B C15B C16B O12B -120.44(19) . . . . ?
C8B C15B C16B C13B -5.2(2) . . . . ?
C8B C15B C16B C17B 121.2(2) . . . . ?
C9B C8B C14B O14B 176.81(19) . . . . ?
C9B C8B C14B C13B 60.7(2) . . . . ?
C9B C8B C15B O10B 158.01(18) . . . . ?
C9B C8B C15B C16B -79.3(2) . . . . ?
C9B C11B C12B C13B 33.8(3) . . . . ?
C10B O1B C3B O2B 169.5(2) . . . . ?
C10B O1B C3B C2B -10.1(2) . . . . ?
C10B C1B C2B C3B 33.4(2) . . . . ?
C10B C1B C4B O3B 63.9(3) . . . . ?
C10B C1B C4B C5B -175.5(2) . . . . ?
C10B C1B C4B C6B -57.3(3) . . . . ?
C10B C9B C11B O8B -69.2(2) . . . . ?
C10B C9B C11B C12B 168.45(18) . . . . ?
C11B O8B C25B O9B -0.9(4) . . . . ?
C11B O8B C25B C26B 179.2(2) . . . . ?
C11B C9B C10B O1B -45.1(2) . . . . ?
C11B C9B C10B C1B 64.9(3) . . . . ?
C11B C9B C10B C20B -156.71(19) . . . . ?
C11B C12B C13B C14B 29.8(3) . . . . ?
C11B C12B C13B C16B -86.0(3) . . . . ?
C12B C13B C14B O14B 163.80(18) . . . . ?
C12B C13B C14B C8B -80.2(2) . . . . ?
C12B C13B C16B O12B -153.52(19) . . . . ?
C12B C13B C16B C15B 94.2(2) . . . . ?
C12B C13B C16B C17B -29.5(3) . . . . ?
C14B O14B C31B O15B 4.2(4) . . . . ?
C14B O14B C31B C32B -178.4(7) . . . . ?
C14B O14B C31B C34B -167.5(14) . . . . ?
C14B C8B C9B C10B 141.8(2) . . . . ?
C14B C8B C9B C11B 2.1(3) . . . . ?
C14B C8B C15B O10B -91.2(2) . . . . ?
C14B C8B C15B C16B 31.4(2) . . . . ?
C14B C13B C16B O12B 88.8(2) . . . . ?
C14B C13B C16B C15B -23.4(2) . . . . ?
C14B C13B C16B C17B -147.1(2) . . . . ?
C15B O10B C27B O11B -3.1(4) . . . . ?
C15B O10B C27B C28B 176.6(2) . . . . ?
C15B C8B C9B C10B -110.7(2) . . . . ?
C15B C8B C9B C11B 109.5(2) . . . . ?
C15B C8B C14B O14B 69.5(2) . . . . ?
C15B C8B C14B C13B -46.6(2) . . . . ?
C16B O12B C29B O13B -0.8(4) . . . . ?
C16B O12B C29B C30B 179.5(2) . . . . ?
C16B C13B C14B O14B -72.7(2) . . . . ?
C16B C13B C14B C8B 43.3(2) . . . . ?
C21B O4B C6B C4B 141.5(2) . . . . ?
C21B O4B C6B C7B -95.6(2) . . . . ?
C23B O6B C7B C6B -102.7(2) . . . . ?
C23B O6B C7B C8B 134.5(2) . . . . ?
C25B O8B C11B C9B 160.1(2) . . . . ?
C25B O8B C11B C12B -77.4(2) . . . . ?
C27B O10B C15B C8B -161.0(2) . . . . ?
C27B O10B C15B C16B 81.7(2) . . . . ?
C29B O12B C16B C13B 65.0(3) . . . . ?
C29B O12B C16B C15B 177.3(2) . . . . ?
C29B O12B C16B C17B -62.9(3) . . . . ?
C31B O14B C14B C8B 155.9(2) . . . . ?
C31B O14B C14B C13B -93.2(3) . . . . ?
C32B C31B C34B C35B 17(8) . . . . ?
C34B C31B C32B C33B 54(9) . . . . ?

_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
####################################################################### 
# 
# 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_3672
_database_code_depnum_ccdc_archive 'CCDC 1548368'
_audit_update_record             
;
2017-05-07 deposited with the CCDC.
2017-08-23 downloaded from the CCDC.
;
_audit_creation_date             2015-11-25
_audit_creation_method           
;
  Olex2 1.1
  (compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_chemical_name_common            ?
_chemical_name_systematic        'secopierisformoside K'
_chemical_formula_moiety         'C31 H44 O15, H2 O'
_chemical_formula_sum            'C31 H46 O16'
_chemical_formula_weight         674.68
_chemical_absolute_configuration ad
_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                   11.0687(2)
_cell_length_b                   12.2272(4)
_cell_length_c                   23.8020(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3221.34(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4708
_cell_measurement_temperature    102.3
_cell_measurement_theta_max      71.1969
_cell_measurement_theta_min      3.6130
_exptl_absorpt_coefficient_mu    0.954
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88367
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ?
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_av_unetI/netI     0.0484
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            11345
_diffrn_reflns_theta_full        71.31
_diffrn_reflns_theta_max         71.31
_diffrn_reflns_theta_min         3.71
_diffrn_ambient_temperature      102.3
_diffrn_detector_area_resol_mean 16.0971
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   37.00   63.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       -3.5000   45.0000 -120.0000 26

#__ type_ start__ end____ width___ exp.time_
  2 omega  -13.00   14.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       -3.5000   45.0000 -120.0000 27

#__ type_ start__ end____ width___ exp.time_
  3 omega   33.00   62.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       -3.5000   77.0000  120.0000 29

#__ type_ start__ end____ width___ exp.time_
  4 omega  -29.00    7.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       34.8240  -77.0000 -120.0000 36

#__ type_ start__ end____ width___ exp.time_
  5 omega   65.00   97.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       34.8240 -148.0000 -165.0000 32

#__ type_ start__ end____ width___ exp.time_
  6 omega   20.00   99.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       34.8240   37.0000 -150.0000 79

#__ type_ start__ end____ width___ exp.time_
  7 omega   18.00  102.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       34.8240   77.0000   90.0000 84

#__ type_ start__ end____ width___ exp.time_
  8 omega   77.00  119.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -123.0000   -1.0000 42

#__ type_ start__ end____ width___ exp.time_
  9 omega   93.00  134.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -15.0000   60.0000 41

#__ type_ start__ end____ width___ exp.time_
 10 omega   40.00   98.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  120.0000 58

#__ type_ start__ end____ width___ exp.time_
 11 omega   47.00   95.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000 -180.0000 48

#__ type_ start__ end____ width___ exp.time_
 12 omega   91.00  117.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -123.0000  -78.0000 26

#__ type_ start__ end____ width___ exp.time_
 13 omega   43.00  143.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -15.0000  150.0000 100

#__ type_ start__ end____ width___ exp.time_
 14 omega   43.00   91.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000 -120.0000 48

#__ type_ start__ end____ width___ exp.time_
 15 omega   53.00   87.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -15.0000   60.0000 34

#__ type_ start__ end____ width___ exp.time_
 16 omega   63.00  134.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000    0.0000 71
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0110671000
_diffrn_orient_matrix_UB_12      -0.0974791000
_diffrn_orient_matrix_UB_13      0.0406454000
_diffrn_orient_matrix_UB_21      -0.0061428000
_diffrn_orient_matrix_UB_22      0.0789646000
_diffrn_orient_matrix_UB_23      0.0504853000
_diffrn_orient_matrix_UB_31      -0.1385176000
_diffrn_orient_matrix_UB_32      -0.0114564000
_diffrn_orient_matrix_UB_33      0.0010871000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_source                   'Enhance (Cu) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                5767
_reflns_number_total             6114
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_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         0.456
_refine_diff_density_min         -0.250
_refine_diff_density_rms         0.057
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.04(16)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         6114
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0512
_refine_ls_R_factor_gt           0.0480
_refine_ls_restrained_S_all      1.051
_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)+(0.0736P)²+0.7173P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1234
_refine_ls_wR_factor_ref         0.1273
_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
O9 O 0.27679(17) 0.00543(16) 0.23527(7) 0.0307(4) Uani 1 1 d . . .
O8 O 0.22966(16) -0.04346(14) 0.32392(7) 0.0234(4) Uani 1 1 d . . .
O13 O -0.04042(17) 0.17470(14) 0.30302(7) 0.0225(3) Uani 1 1 d . . .
H13 H -0.0261 0.2286 0.2837 0.034 Uiso 1 1 calc R . .
O10 O 0.24494(15) 0.01174(14) 0.48169(7) 0.0221(3) Uani 1 1 d . . .
O6 O 0.12398(17) -0.11215(14) 0.41046(7) 0.0249(4) Uani 1 1 d . . .
O2 O -0.2973(2) 0.03836(16) 0.50909(8) 0.0344(4) Uani 1 1 d . . .
O4 O -0.07276(15) -0.15888(14) 0.36446(7) 0.0205(3) Uani 1 1 d . . .
O12 O 0.41101(15) 0.00317(15) 0.40091(7) 0.0246(4) Uani 1 1 d . . .
H12 H 0.4211 -0.0236 0.4322 0.037 Uiso 1 1 calc R . .
O14 O -0.34920(16) 0.00521(15) 0.23816(7) 0.0272(4) Uani 1 1 d . . .
O1 O -0.21662(15) -0.02623(15) 0.43028(7) 0.0224(3) Uani 1 1 d . . .
C25 C 0.2726(2) -0.0614(2) 0.27170(10) 0.0239(5) Uani 1 1 d . . .
C8 C 0.1287(2) 0.0785(2) 0.39365(9) 0.0187(4) Uani 1 1 d . . .
O7 O 0.03907(19) -0.17894(16) 0.48825(8) 0.0344(4) Uani 1 1 d . . .
O5 O -0.00426(18) -0.17283(16) 0.27617(7) 0.0302(4) Uani 1 1 d . . .
C5 C -0.2832(2) -0.0159(2) 0.33402(10) 0.0211(5) Uani 1 1 d . . .
C18 C -0.2436(2) 0.0113(2) 0.27412(9) 0.0232(5) Uani 1 1 d . . .
H18A H -0.2091 0.0842 0.2727 0.028 Uiso 1 1 calc R . .
H18B H -0.1828 -0.0404 0.2616 0.028 Uiso 1 1 calc R . .
O3 O -0.37803(16) 0.05687(15) 0.34876(8) 0.0257(4) Uani 1 1 d . . .
H3 H -0.4315 0.0229 0.3651 0.039 Uiso 1 1 calc R . .
O11 O 0.11947(19) 0.10399(16) 0.53914(8) 0.0334(4) Uani 1 1 d . . .
C6 C -0.0541(2) -0.04221(19) 0.36335(9) 0.0182(4) Uani 1 1 d . . .
H6 H -0.0254 -0.0201 0.3261 0.022 Uiso 1 1 calc R . .
O15 O -0.2317(2) 0.0634(2) 0.16761(8) 0.0391(5) Uani 1 1 d . . .
C4 C -0.1754(2) 0.0133(2) 0.37570(9) 0.0190(5) Uani 1 1 d . . .
C17 C 0.4376(2) 0.1881(2) 0.43340(11) 0.0269(5) Uani 1 1 d . . .
H17A H 0.4629 0.1611 0.4694 0.040 Uiso 1 1 calc R . .
H17B H 0.3970 0.2569 0.4381 0.040 Uiso 1 1 calc R . .
H17C H 0.5070 0.1980 0.4098 0.040 Uiso 1 1 calc R . .
C21 C -0.0371(2) -0.2163(2) 0.31937(10) 0.0222(5) Uani 1 1 d . . .
C3 C -0.2450(2) 0.0556(2) 0.46538(10) 0.0242(5) Uani 1 1 d . . .
C13 C 0.3087(2) 0.1391(2) 0.34686(10) 0.0227(5) Uani 1 1 d . . .
H13A H 0.3714 0.1237 0.3189 0.027 Uiso 1 1 calc R . .
C19 C -0.3292(2) -0.1338(2) 0.33832(11) 0.0271(5) Uani 1 1 d . . .
H19A H -0.4045 -0.1403 0.3186 0.041 Uiso 1 1 calc R . .
H19B H -0.3409 -0.1525 0.3771 0.041 Uiso 1 1 calc R . .
H19C H -0.2709 -0.1825 0.3220 0.041 Uiso 1 1 calc R . .
C26 C 0.3127(2) -0.1797(2) 0.26666(12) 0.0297(5) Uani 1 1 d . . .
H26A H 0.2427 -0.2247 0.2585 0.036 Uiso 1 1 calc R . .
H26B H 0.3454 -0.2033 0.3025 0.036 Uiso 1 1 calc R . .
C20 C -0.0961(2) 0.3280(2) 0.36318(10) 0.0251(5) Uani 1 1 d . . .
H20A H -0.0460 0.3716 0.3390 0.038 Uiso 1 1 calc R . .
H20B H -0.0891 0.3538 0.4011 0.038 Uiso 1 1 calc R . .
H20C H -0.1787 0.3334 0.3512 0.038 Uiso 1 1 calc R . .
C28 C 0.1884(2) 0.0299(2) 0.53127(10) 0.0235(5) Uani 1 1 d . . .
C30 C -0.3302(3) 0.0387(2) 0.18529(11) 0.0294(6) Uani 1 1 d . . .
C12 C 0.2630(2) 0.2569(2) 0.34111(11) 0.0248(5) Uani 1 1 d . . .
H12A H 0.2350 0.2683 0.3029 0.030 Uiso 1 1 calc R . .
H12B H 0.3298 0.3067 0.3477 0.030 Uiso 1 1 calc R . .
C1 C -0.1665(2) 0.1414(2) 0.38171(10) 0.0199(5) Uani 1 1 d . . .
H1 H -0.2347 0.1697 0.3599 0.024 Uiso 1 1 calc R . .
C9 C 0.0641(2) 0.19302(19) 0.39425(9) 0.0195(4) Uani 1 1 d . . .
H9 H 0.0406 0.2044 0.4335 0.023 Uiso 1 1 calc R . .
C7 C 0.0457(2) -0.01783(19) 0.40823(9) 0.0191(4) Uani 1 1 d . . .
H7 H 0.0083 -0.0058 0.4450 0.023 Uiso 1 1 calc R . .
C10 C -0.0550(2) 0.20727(19) 0.36022(9) 0.0195(5) Uani 1 1 d . . .
C24 C 0.2207(3) -0.2626(2) 0.45032(14) 0.0367(6) Uani 1 1 d . . .
H24A H 0.2028 -0.3181 0.4230 0.055 Uiso 1 1 calc R . .
H24B H 0.2318 -0.2958 0.4865 0.055 Uiso 1 1 calc R . .
H24C H 0.2933 -0.2249 0.4397 0.055 Uiso 1 1 calc R . .
C27 C 0.4071(3) -0.1981(3) 0.22131(12) 0.0337(6) Uani 1 1 d . . .
H27A H 0.3781 -0.1696 0.1862 0.051 Uiso 1 1 calc R . .
H27B H 0.4224 -0.2750 0.2175 0.051 Uiso 1 1 calc R . .
H27C H 0.4806 -0.1614 0.2315 0.051 Uiso 1 1 calc R . .
C14 C 0.1973(2) 0.0680(2) 0.33654(9) 0.0203(5) Uani 1 1 d . . .
H14 H 0.1486 0.0988 0.3060 0.024 Uiso 1 1 calc R . .
C22 C -0.0463(2) -0.3371(2) 0.32895(11) 0.0275(5) Uani 1 1 d . . .
H22A H -0.0442 -0.3519 0.3685 0.041 Uiso 1 1 calc R . .
H22B H 0.0202 -0.3733 0.3109 0.041 Uiso 1 1 calc R . .
H22C H -0.1209 -0.3637 0.3135 0.041 Uiso 1 1 calc R . .
C31 C -0.4456(3) 0.0430(3) 0.15180(13) 0.0397(7) Uani 1 1 d . . .
H31A H -0.4556 -0.0243 0.1316 0.060 Uiso 1 1 calc R . .
H31B H -0.4420 0.1028 0.1257 0.060 Uiso 1 1 calc R . .
H31C H -0.5127 0.0532 0.1768 0.060 Uiso 1 1 calc R . .
C11 C 0.1601(2) 0.2850(2) 0.38188(10) 0.0227(5) Uani 1 1 d . . .
H11A H 0.1176 0.3482 0.3671 0.027 Uiso 1 1 calc R . .
H11B H 0.1959 0.3068 0.4174 0.027 Uiso 1 1 calc R . .
C16 C 0.3519(2) 0.1063(2) 0.40630(10) 0.0223(5) Uani 1 1 d . . .
C2 C -0.2008(2) 0.1629(2) 0.44311(10) 0.0240(5) Uani 1 1 d . . .
H2A H -0.1312 0.1880 0.4643 0.029 Uiso 1 1 calc R . .
H2B H -0.2637 0.2179 0.4455 0.029 Uiso 1 1 calc R . .
C23 C 0.1171(2) -0.1820(2) 0.45308(11) 0.0271(5) Uani 1 1 d . . .
C29 C 0.2232(2) -0.0547(2) 0.57390(11) 0.0301(6) Uani 1 1 d . . .
H29A H 0.1660 -0.1137 0.5730 0.045 Uiso 1 1 calc R . .
H29B H 0.2236 -0.0223 0.6106 0.045 Uiso 1 1 calc R . .
H29C H 0.3024 -0.0822 0.5654 0.045 Uiso 1 1 calc R . .
C15 C 0.2319(2) 0.09414(19) 0.43925(10) 0.0205(5) Uani 1 1 d . . .
H15 H 0.2167 0.1637 0.4584 0.025 Uiso 1 1 calc R . .
O16 O -0.0098(2) -0.4091(2) 0.50077(10) 0.0464(6) Uani 1 1 d . . .
H16A H 0.0627 -0.4357 0.4984 0.070 Uiso 1 1 d R . .
H16B H -0.0006 -0.3388 0.4998 0.070 Uiso 1 1 d 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
O9 C25 1.192(3) . ?
O8 C25 1.349(3) . ?
O8 C14 1.441(3) . ?
O13 H13 0.8200 . ?
O13 C10 1.428(3) . ?
O10 C28 1.354(3) . ?
O10 C15 1.434(3) . ?
O6 C7 1.444(3) . ?
O6 C23 1.329(3) . ?
O2 C3 1.209(3) . ?
O4 C6 1.442(3) . ?
O4 C21 1.342(3) . ?
O12 H12 0.8200 . ?
O12 C16 1.427(3) . ?
O14 C18 1.451(3) . ?
O14 C30 1.340(3) . ?
O1 C4 1.459(3) . ?
O1 C3 1.341(3) . ?
C25 C26 1.517(4) . ?
C8 C9 1.572(3) . ?
C8 C7 1.534(3) . ?
C8 C14 1.563(3) . ?
C8 C15 1.588(3) . ?
O7 C23 1.203(4) . ?
O5 C21 1.214(3) . ?
C5 C18 1.528(3) . ?
C5 O3 1.420(3) . ?
C5 C4 1.592(3) . ?
C5 C19 1.533(3) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
O3 H3 0.8200 . ?
O11 C28 1.199(3) . ?
C6 H6 0.9800 . ?
C6 C4 1.533(3) . ?
C6 C7 1.566(3) . ?
O15 C30 1.206(4) . ?
C4 C1 1.576(3) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C17 C16 1.522(3) . ?
C21 C22 1.498(3) . ?
C3 C2 1.498(4) . ?
C13 H13A 0.9800 . ?
C13 C12 1.534(3) . ?
C13 C14 1.528(3) . ?
C13 C16 1.546(3) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.519(4) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C20 C10 1.546(3) . ?
C28 C29 1.499(4) . ?
C30 C31 1.507(4) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C11 1.535(3) . ?
C1 H1 0.9800 . ?
C1 C10 1.560(3) . ?
C1 C2 1.533(3) . ?
C9 H9 0.9800 . ?
C9 C10 1.557(3) . ?
C9 C11 1.576(3) . ?
C7 H7 0.9800 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C24 C23 1.513(4) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C14 H14 0.9800 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C16 C15 1.549(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C15 H15 0.9800 . ?
O16 H16A 0.8680 . ?
O16 H16B 0.8655 . ?

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
C25 O8 C14 115.70(19) . . ?
C10 O13 H13 109.5 . . ?
C28 O10 C15 116.90(19) . . ?
C23 O6 C7 120.5(2) . . ?
C21 O4 C6 117.47(18) . . ?
C16 O12 H12 109.5 . . ?
C30 O14 C18 114.29(19) . . ?
C3 O1 C4 112.38(19) . . ?
O9 C25 O8 124.9(2) . . ?
O9 C25 C26 125.8(2) . . ?
O8 C25 C26 109.3(2) . . ?
C9 C8 C15 102.37(18) . . ?
C7 C8 C9 114.17(18) . . ?
C7 C8 C14 115.14(19) . . ?
C7 C8 C15 111.64(18) . . ?
C14 C8 C9 107.60(18) . . ?
C14 C8 C15 104.75(18) . . ?
C18 C5 C4 108.53(18) . . ?
C18 C5 C19 111.2(2) . . ?
O3 C5 C18 107.85(19) . . ?
O3 C5 C4 105.07(19) . . ?
O3 C5 C19 109.08(19) . . ?
C19 C5 C4 114.7(2) . . ?
O14 C18 C5 107.93(19) . . ?
O14 C18 H18A 110.1 . . ?
O14 C18 H18B 110.1 . . ?
C5 C18 H18A 110.1 . . ?
C5 C18 H18B 110.1 . . ?
H18A C18 H18B 108.4 . . ?
C5 O3 H3 109.5 . . ?
O4 C6 H6 109.6 . . ?
O4 C6 C4 108.03(19) . . ?
O4 C6 C7 106.08(18) . . ?
C4 C6 H6 109.6 . . ?
C4 C6 C7 113.77(18) . . ?
C7 C6 H6 109.6 . . ?
O1 C4 C5 104.27(17) . . ?
O1 C4 C6 107.32(18) . . ?
O1 C4 C1 105.54(18) . . ?
C6 C4 C5 115.95(18) . . ?
C6 C4 C1 113.74(19) . . ?
C1 C4 C5 109.04(19) . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
O4 C21 C22 112.0(2) . . ?
O5 C21 O4 122.4(2) . . ?
O5 C21 C22 125.5(2) . . ?
O2 C3 O1 121.2(2) . . ?
O2 C3 C2 127.9(2) . . ?
O1 C3 C2 110.9(2) . . ?
C12 C13 H13A 110.7 . . ?
C12 C13 C16 115.3(2) . . ?
C14 C13 H13A 110.7 . . ?
C14 C13 C12 104.7(2) . . ?
C14 C13 C16 104.44(19) . . ?
C16 C13 H13A 110.7 . . ?
C5 C19 H19A 109.5 . . ?
C5 C19 H19B 109.5 . . ?
C5 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C25 C26 H26A 108.9 . . ?
C25 C26 H26B 108.9 . . ?
C25 C26 C27 113.5(2) . . ?
H26A C26 H26B 107.7 . . ?
C27 C26 H26A 108.9 . . ?
C27 C26 H26B 108.9 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C10 C20 H20A 109.5 . . ?
C10 C20 H20B 109.5 . . ?
C10 C20 H20C 109.5 . . ?
O10 C28 C29 111.0(2) . . ?
O11 C28 O10 123.6(2) . . ?
O11 C28 C29 125.4(2) . . ?
O14 C30 C31 112.0(2) . . ?
O15 C30 O14 123.1(2) . . ?
O15 C30 C31 124.9(3) . . ?
C13 C12 H12A 108.9 . . ?
C13 C12 H12B 108.9 . . ?
C13 C12 C11 113.5(2) . . ?
H12A C12 H12B 107.7 . . ?
C11 C12 H12A 108.9 . . ?
C11 C12 H12B 108.9 . . ?
C4 C1 H1 104.7 . . ?
C10 C1 C4 122.22(19) . . ?
C10 C1 H1 104.7 . . ?
C2 C1 C4 103.99(18) . . ?
C2 C1 H1 104.7 . . ?
C2 C1 C10 114.8(2) . . ?
C8 C9 H9 104.8 . . ?
C8 C9 C11 109.10(18) . . ?
C10 C9 C8 118.70(19) . . ?
C10 C9 H9 104.8 . . ?
C10 C9 C11 113.21(19) . . ?
C11 C9 H9 104.8 . . ?
O6 C7 C8 105.22(18) . . ?
O6 C7 C6 107.25(18) . . ?
O6 C7 H7 109.9 . . ?
C8 C7 C6 114.50(18) . . ?
C8 C7 H7 109.9 . . ?
C6 C7 H7 109.9 . . ?
O13 C10 C20 110.06(19) . . ?
O13 C10 C1 104.96(18) . . ?
O13 C10 C9 111.66(19) . . ?
C20 C10 C1 104.21(19) . . ?
C20 C10 C9 109.41(19) . . ?
C9 C10 C1 116.19(19) . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O8 C14 C8 112.33(19) . . ?
O8 C14 C13 111.78(19) . . ?
O8 C14 H14 110.2 . . ?
C8 C14 H14 110.2 . . ?
C13 C14 C8 101.87(18) . . ?
C13 C14 H14 110.2 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C12 C11 C9 117.3(2) . . ?
C12 C11 H11A 108.0 . . ?
C12 C11 H11B 108.0 . . ?
C9 C11 H11A 108.0 . . ?
C9 C11 H11B 108.0 . . ?
H11A C11 H11B 107.2 . . ?
O12 C16 C17 109.5(2) . . ?
O12 C16 C13 106.77(19) . . ?
O12 C16 C15 110.72(19) . . ?
C17 C16 C13 114.2(2) . . ?
C17 C16 C15 112.5(2) . . ?
C13 C16 C15 102.88(19) . . ?
C3 C2 C1 105.5(2) . . ?
C3 C2 H2A 110.6 . . ?
C3 C2 H2B 110.6 . . ?
C1 C2 H2A 110.6 . . ?
C1 C2 H2B 110.6 . . ?
H2A C2 H2B 108.8 . . ?
O6 C23 C24 110.0(2) . . ?
O7 C23 O6 123.5(2) . . ?
O7 C23 C24 126.5(2) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O10 C15 C8 117.99(19) . . ?
O10 C15 C16 109.75(19) . . ?
O10 C15 H15 107.4 . . ?
C8 C15 H15 107.4 . . ?
C16 C15 C8 106.41(18) . . ?
C16 C15 H15 107.4 . . ?
H16A O16 H16B 105.2 . . ?

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
O9 C25 C26 C27 25.0(4) . . . . ?
O8 C25 C26 C27 -155.8(2) . . . . ?
O2 C3 C2 C1 -168.2(3) . . . . ?
O4 C6 C4 O1 58.0(2) . . . . ?
O4 C6 C4 C5 -58.0(2) . . . . ?
O4 C6 C4 C1 174.36(17) . . . . ?
O4 C6 C7 O6 30.9(2) . . . . ?
O4 C6 C7 C8 147.22(19) . . . . ?
O12 C16 C15 O10 34.7(2) . . . . ?
O12 C16 C15 C8 -94.0(2) . . . . ?
O1 C4 C1 C10 134.1(2) . . . . ?
O1 C4 C1 C2 2.2(2) . . . . ?
O1 C3 C2 C1 13.3(3) . . . . ?
C25 O8 C14 C8 170.36(18) . . . . ?
C25 O8 C14 C13 -75.8(2) . . . . ?
C8 C9 C10 O13 -53.4(3) . . . . ?
C8 C9 C10 C20 -175.52(19) . . . . ?
C8 C9 C10 C1 66.9(3) . . . . ?
C8 C9 C11 C12 34.4(3) . . . . ?
C5 C4 C1 C10 -114.4(2) . . . . ?
C5 C4 C1 C2 113.7(2) . . . . ?
C18 O14 C30 O15 5.8(4) . . . . ?
C18 O14 C30 C31 -173.4(2) . . . . ?
C18 C5 C4 O1 -174.05(19) . . . . ?
C18 C5 C4 C6 -56.3(3) . . . . ?
C18 C5 C4 C1 73.6(2) . . . . ?
O3 C5 C18 O14 -55.5(2) . . . . ?
O3 C5 C4 O1 70.8(2) . . . . ?
O3 C5 C4 C6 -171.47(19) . . . . ?
O3 C5 C4 C1 -41.6(2) . . . . ?
C6 O4 C21 O5 -9.1(3) . . . . ?
C6 O4 C21 C22 172.4(2) . . . . ?
C6 C4 C1 C10 16.7(3) . . . . ?
C6 C4 C1 C2 -115.2(2) . . . . ?
C4 O1 C3 O2 168.9(2) . . . . ?
C4 O1 C3 C2 -12.5(3) . . . . ?
C4 C5 C18 O14 -168.87(19) . . . . ?
C4 C6 C7 O6 149.49(19) . . . . ?
C4 C6 C7 C8 -94.2(2) . . . . ?
C4 C1 C10 O13 52.8(3) . . . . ?
C4 C1 C10 C20 168.5(2) . . . . ?
C4 C1 C10 C9 -71.1(3) . . . . ?
C4 C1 C2 C3 -8.7(3) . . . . ?
C17 C16 C15 O10 -88.1(2) . . . . ?
C17 C16 C15 C8 143.2(2) . . . . ?
C21 O4 C6 C4 126.3(2) . . . . ?
C21 O4 C6 C7 -111.3(2) . . . . ?
C3 O1 C4 C5 -108.6(2) . . . . ?
C3 O1 C4 C6 127.9(2) . . . . ?
C3 O1 C4 C1 6.2(2) . . . . ?
C13 C12 C11 C9 -37.3(3) . . . . ?
C13 C16 C15 O10 148.50(19) . . . . ?
C13 C16 C15 C8 19.8(2) . . . . ?
C19 C5 C18 O14 64.0(2) . . . . ?
C19 C5 C4 O1 -49.0(2) . . . . ?
C19 C5 C4 C6 68.8(3) . . . . ?
C19 C5 C4 C1 -161.32(19) . . . . ?
C28 O10 C15 C8 -95.1(2) . . . . ?
C28 O10 C15 C16 142.8(2) . . . . ?
C30 O14 C18 C5 173.2(2) . . . . ?
C12 C13 C14 O8 162.82(18) . . . . ?
C12 C13 C14 C8 -77.0(2) . . . . ?
C12 C13 C16 O12 -169.37(19) . . . . ?
C12 C13 C16 C17 -48.2(3) . . . . ?
C12 C13 C16 C15 74.0(2) . . . . ?
C9 C8 C7 O6 -174.81(17) . . . . ?
C9 C8 C7 C6 67.7(2) . . . . ?
C9 C8 C14 O8 -162.81(18) . . . . ?
C9 C8 C14 C13 77.4(2) . . . . ?
C9 C8 C15 O10 130.9(2) . . . . ?
C9 C8 C15 C16 -105.38(19) . . . . ?
C7 O6 C23 O7 8.5(4) . . . . ?
C7 O6 C23 C24 -171.0(2) . . . . ?
C7 C8 C9 C10 -51.3(3) . . . . ?
C7 C8 C9 C11 176.99(18) . . . . ?
C7 C8 C14 O8 -34.2(3) . . . . ?
C7 C8 C14 C13 -154.00(19) . . . . ?
C7 C8 C15 O10 8.3(3) . . . . ?
C7 C8 C15 C16 132.1(2) . . . . ?
C7 C6 C4 O1 -59.5(2) . . . . ?
C7 C6 C4 C5 -175.51(19) . . . . ?
C7 C6 C4 C1 56.9(2) . . . . ?
C10 C1 C2 C3 -144.8(2) . . . . ?
C10 C9 C11 C12 -100.1(3) . . . . ?
C14 O8 C25 O9 -5.8(3) . . . . ?
C14 O8 C25 C26 175.0(2) . . . . ?
C14 C8 C9 C10 77.8(2) . . . . ?
C14 C8 C9 C11 -53.9(2) . . . . ?
C14 C8 C7 O6 60.0(2) . . . . ?
C14 C8 C7 C6 -57.5(3) . . . . ?
C14 C8 C15 O10 -116.9(2) . . . . ?
C14 C8 C15 C16 6.8(2) . . . . ?
C14 C13 C12 C11 58.0(3) . . . . ?
C14 C13 C16 O12 76.3(2) . . . . ?
C14 C13 C16 C17 -162.5(2) . . . . ?
C14 C13 C16 C15 -40.3(2) . . . . ?
C11 C9 C10 O13 76.4(2) . . . . ?
C11 C9 C10 C20 -45.7(3) . . . . ?
C11 C9 C10 C1 -163.28(19) . . . . ?
C16 C13 C12 C11 -56.2(3) . . . . ?
C16 C13 C14 O8 -75.6(2) . . . . ?
C16 C13 C14 C8 44.5(2) . . . . ?
C2 C1 C10 O13 -179.88(19) . . . . ?
C2 C1 C10 C20 -64.2(2) . . . . ?
C2 C1 C10 C9 56.3(3) . . . . ?
C23 O6 C7 C8 133.1(2) . . . . ?
C23 O6 C7 C6 -104.6(2) . . . . ?
C15 O10 C28 O11 7.9(3) . . . . ?
C15 O10 C28 C29 -172.3(2) . . . . ?
C15 C8 C9 C10 -172.15(19) . . . . ?
C15 C8 C9 C11 56.2(2) . . . . ?
C15 C8 C7 O6 -59.3(2) . . . . ?
C15 C8 C7 C6 -176.80(18) . . . . ?
C15 C8 C14 O8 88.8(2) . . . . ?
C15 C8 C14 C13 -31.0(2) . . . . ?

####################################################################### 
# 
# 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_3590
_database_code_depnum_ccdc_archive 'CCDC 1548369'
_audit_update_record             
;
2017-05-07 deposited with the CCDC.
2017-08-23 downloaded from the CCDC.
;
_audit_creation_date             2015-11-06
_audit_creation_method           
;
  Olex2 1.1
  (compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_chemical_name_common            ?
_chemical_name_systematic        'secopierisformoside N'
_chemical_formula_moiety         'C31 H42 O14, C O, 0.26308(O)'
_chemical_formula_sum            'C32 H42 O15.26'
_chemical_formula_weight         670.84
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   12.7605(3)
_cell_length_b                   15.5108(5)
_cell_length_c                   16.9324(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3351.35(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5588
_cell_measurement_temperature    102.8
_cell_measurement_theta_max      70.7746
_cell_measurement_theta_min      3.4607
_exptl_absorpt_coefficient_mu    0.900
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86699
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.400
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0234
_diffrn_reflns_av_unetI/netI     0.0342
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            12021
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.911
_diffrn_reflns_theta_min         3.865
_diffrn_ambient_temperature      102.8
_diffrn_detector_area_resol_mean 16.0971
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -20.00   11.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       -3.5000   57.0000  146.0000 31

#__ type_ start__ end____ width___ exp.time_
  2 omega  -72.00  -22.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       -3.5000  -37.0000    0.0000 50

#__ type_ start__ end____ width___ exp.time_
  3 omega   25.00  101.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.8122   37.0000 -180.0000 76

#__ type_ start__ end____ width___ exp.time_
  4 omega   18.00   92.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.8122   37.0000  -90.0000 74

#__ type_ start__ end____ width___ exp.time_
  5 omega   69.00   96.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.8122 -165.0000  -90.0000 27

#__ type_ start__ end____ width___ exp.time_
  6 omega   23.00   87.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.8122   37.0000    0.0000 64

#__ type_ start__ end____ width___ exp.time_
  7 omega   42.00   98.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000    0.0000 56

#__ type_ start__ end____ width___ exp.time_
  8 omega   91.00  176.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000   30.0000 85

#__ type_ start__ end____ width___ exp.time_
  9 omega   70.00  146.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -15.0000   30.0000 76

#__ type_ start__ end____ width___ exp.time_
 10 omega   45.00   88.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  120.0000 43

#__ type_ start__ end____ width___ exp.time_
 11 omega   43.00   97.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  -90.0000 54

#__ type_ start__ end____ width___ exp.time_
 12 omega   73.00   98.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000   60.0000 25

#__ type_ start__ end____ width___ exp.time_
 13 omega   42.00   89.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000 -150.0000 47

#__ type_ start__ end____ width___ exp.time_
 14 omega   41.00   70.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000   60.0000 29

#__ type_ start__ end____ width___ exp.time_
 15 omega   50.00  115.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -116.0000 -145.0000 65
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.1095762000
_diffrn_orient_matrix_UB_12      0.0185857000
_diffrn_orient_matrix_UB_13      -0.0342958000
_diffrn_orient_matrix_UB_21      -0.0131251000
_diffrn_orient_matrix_UB_22      0.0963168000
_diffrn_orient_matrix_UB_23      0.0199544000
_diffrn_orient_matrix_UB_31      0.0488702000
_diffrn_orient_matrix_UB_32      -0.0158212000
_diffrn_orient_matrix_UB_33      0.0818634000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_source                   'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.766
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.965
_reflns_number_gt                6045
_reflns_number_total             6334
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_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-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    
'A short history of SHELX (Sheldrick, 2007)/Bruker'
_refine_diff_density_max         0.199
_refine_diff_density_min         -0.300
_refine_diff_density_rms         0.041
_refine_ls_abs_structure_details 
;
 Flack x determined using 2505 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.04(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     462
_refine_ls_number_reflns         6334
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0366
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0522P)²+0.7858P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0931
_refine_ls_wR_factor_ref         0.0951
_refine_special_details          ?
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O5 O 0.76431(14) 0.81442(12) 0.13323(10) 0.0197(4) Uani 1 1 d . . . . .
O9 O 0.76235(14) 1.07812(12) -0.04023(11) 0.0209(4) Uani 1 1 d . . . . .
O4 O 0.72226(13) 0.72265(12) 0.00467(10) 0.0198(4) Uani 1 1 d . . . . .
H4 H 0.7161 0.6773 -0.0221 0.030 Uiso 1 1 calc R U . . .
O13 O 0.98934(13) 0.96671(12) 0.09391(10) 0.0189(4) Uani 1 1 d . . . . .
O6 O 0.90037(15) 0.81389(14) 0.21878(11) 0.0273(4) Uani 1 1 d . . . . .
O8 O 0.60667(14) 0.96422(13) 0.05619(12) 0.0248(4) Uani 1 1 d . . . . .
O7 O 0.77957(13) 0.96778(12) 0.08336(10) 0.0186(4) Uani 1 1 d . . . . .
O11 O 0.92216(14) 1.12179(12) 0.04901(11) 0.0210(4) Uani 1 1 d . . . . .
O14 O 1.14518(16) 0.90074(14) 0.10648(11) 0.0300(5) Uani 1 1 d . . . . .
O2 O 0.92965(14) 0.76298(12) -0.18801(10) 0.0218(4) Uani 1 1 d . . . . .
O1 O 0.82649(15) 0.58149(12) 0.05912(11) 0.0248(4) Uani 1 1 d . . . . .
O12 O 1.08328(16) 1.16652(14) 0.08644(13) 0.0328(5) Uani 1 1 d . . . . .
O10 O 0.69070(15) 1.00793(14) -0.14354(12) 0.0291(5) Uani 1 1 d . . . . .
C29 C 1.0734(2) 0.93979(16) 0.13511(15) 0.0186(5) Uani 1 1 d . . . . .
C9 C 0.86852(19) 0.80086(16) -0.12153(14) 0.0176(5) Uani 1 1 d . . . . .
C12 C 0.80060(19) 0.90526(16) 0.02191(14) 0.0171(5) Uani 1 1 d . . . . .
H12 H 0.7354 0.8937 -0.0091 0.021 Uiso 1 1 calc R U . . .
C17 C 0.95346(19) 1.09680(17) -0.03100(15) 0.0198(5) Uani 1 1 d . . . . .
C23 C 0.6784(2) 0.98874(17) 0.09622(15) 0.0209(5) Uani 1 1 d . . . . .
C6 C 0.9051(2) 0.65206(17) -0.09593(15) 0.0205(5) Uani 1 1 d . . . . .
H6A H 0.9554 0.6131 -0.0693 0.025 Uiso 1 1 calc R U . . .
H6B H 0.8358 0.6236 -0.0987 0.025 Uiso 1 1 calc R U . . .
C28 C 0.9382(2) 1.1764(2) 0.17633(17) 0.0319(7) Uani 1 1 d . . . . .
H28A H 0.8766 1.2123 0.1659 0.048 Uiso 1 1 calc R U . . .
H28B H 0.9868 1.2078 0.2107 0.048 Uiso 1 1 calc R U . . .
H28C H 0.9163 1.1229 0.2024 0.048 Uiso 1 1 calc R U . . .
C13 C 0.83501(18) 0.82251(17) 0.06683(14) 0.0167(5) Uani 1 1 d . . . . .
H13 H 0.9079 0.8307 0.0871 0.020 Uiso 1 1 calc R U . . .
C8 C 0.75501(19) 0.79772(17) -0.14995(15) 0.0202(5) Uani 1 1 d . . . . .
H8A H 0.7498 0.8251 -0.2019 0.030 Uiso 1 1 calc R U . . .
H8B H 0.7102 0.8285 -0.1123 0.030 Uiso 1 1 calc R U . . .
H8C H 0.7322 0.7375 -0.1538 0.030 Uiso 1 1 calc R U . . .
C4 C 0.82955(18) 0.73740(16) 0.02141(14) 0.0170(5) Uani 1 1 d . . . . .
C18 C 0.99481(19) 0.95210(17) 0.00896(14) 0.0175(5) Uani 1 1 d . . . . .
H18 H 1.0373 0.8993 -0.0021 0.021 Uiso 1 1 calc R U . . .
C1 C 0.7997(2) 0.62554(18) 0.13235(15) 0.0229(5) Uani 1 1 d . . . . .
H1A H 0.8291 0.6024 0.1821 0.027 Uiso 1 1 calc R U . . .
H1B H 0.7286 0.6505 0.1370 0.027 Uiso 1 1 calc R U . . .
C7 C 0.9434(2) 0.67719(18) -0.17660(15) 0.0230(6) Uani 1 1 d . . . . .
C19 C 0.86177(19) 1.04064(16) -0.06024(15) 0.0186(5) Uani 1 1 d . . . . .
H19 H 0.8659 1.0404 -0.1192 0.022 Uiso 1 1 calc R U . . .
C10 C 0.90626(19) 0.89537(17) -0.11385(14) 0.0178(5) Uani 1 1 d . . . . .
H10 H 0.8650 0.9281 -0.1541 0.021 Uiso 1 1 calc R U . . .
C3 C 0.9887(2) 0.66259(18) 0.09363(16) 0.0229(5) Uani 1 1 d . . . . .
H3A H 1.0035 0.6157 0.1308 0.034 Uiso 1 1 calc R U . . .
H3B H 1.0105 0.7176 0.1169 0.034 Uiso 1 1 calc R U . . .
H3C H 1.0273 0.6528 0.0444 0.034 Uiso 1 1 calc R U . . .
O3 O 0.98227(18) 0.63214(14) -0.22640(12) 0.0332(5) Uani 1 1 d . . . . .
C25 C 0.6820(2) 1.05896(17) -0.09041(16) 0.0231(5) Uani 1 1 d . . . . .
C15 C 1.0664(2) 0.99787(18) -0.11946(15) 0.0210(5) Uani 1 1 d . . . . .
H15A H 1.0361 1.0399 -0.1571 0.025 Uiso 1 1 calc R U . . .
H15B H 1.1432 0.9972 -0.1276 0.025 Uiso 1 1 calc R U . . .
C2 C 0.8721(2) 0.66523(17) 0.07630(15) 0.0199(5) Uani 1 1 d . . . . .
C24 C 0.6686(2) 1.0479(2) 0.16581(19) 0.0353(7) Uani 1 1 d . . . . .
H24A H 0.6825 1.1073 0.1491 0.053 Uiso 1 1 calc R U . . .
H24B H 0.7195 1.0312 0.2064 0.053 Uiso 1 1 calc R U . . .
H24C H 0.5976 1.0440 0.1875 0.053 Uiso 1 1 calc R U . . .
C5 C 0.89818(19) 0.73939(17) -0.05345(15) 0.0179(5) Uani 1 1 d . . . . .
H5 H 0.9708 0.7549 -0.0364 0.021 Uiso 1 1 calc R U . . .
C11 C 0.88545(19) 0.94441(16) -0.03219(14) 0.0170(5) Uani 1 1 d . . . . .
C22 C 0.7241(3) 0.7969(2) 0.26715(16) 0.0347(7) Uani 1 1 d . . . . .
H22A H 0.6786 0.8478 0.2686 0.052 Uiso 1 1 calc R U . . .
H22B H 0.7568 0.7887 0.3190 0.052 Uiso 1 1 calc R U . . .
H22C H 0.6823 0.7459 0.2538 0.052 Uiso 1 1 calc R U . . .
C14 C 1.0223(2) 0.90761(18) -0.13814(15) 0.0206(5) Uani 1 1 d . . . . .
H14A H 1.0654 0.8639 -0.1105 0.025 Uiso 1 1 calc R U . . .
H14B H 1.0289 0.8970 -0.1956 0.025 Uiso 1 1 calc R U . . .
C27 C 0.9916(2) 1.15520(18) 0.09996(17) 0.0249(6) Uani 1 1 d . . . . .
C30 C 1.0667(2) 0.96692(19) 0.22053(15) 0.0241(6) Uani 1 1 d . . . . .
H30A H 0.9951 0.9555 0.2403 0.029 Uiso 1 1 calc R U . . .
H30B H 1.0794 1.0297 0.2243 0.029 Uiso 1 1 calc R U . . .
C26 C 0.5852(2) 1.1087(2) -0.07100(18) 0.0306(6) Uani 1 1 d . . . . .
H26A H 0.5976 1.1440 -0.0239 0.046 Uiso 1 1 calc R U . . .
H26B H 0.5274 1.0687 -0.0609 0.046 Uiso 1 1 calc R U . . .
H26C H 0.5670 1.1463 -0.1155 0.046 Uiso 1 1 calc R U . . .
C21 C 0.8075(2) 0.80950(18) 0.20605(15) 0.0226(6) Uani 1 1 d . . . . .
C16 C 1.04283(19) 1.02899(18) -0.03312(15) 0.0203(5) Uani 1 1 d . . . . .
H16 H 1.1074 1.0501 -0.0058 0.024 Uiso 1 1 calc R U . . .
C31 C 1.1451(3) 0.9200(2) 0.27225(17) 0.0317(7) Uani 1 1 d . . . . .
H31A H 1.2162 0.9309 0.2528 0.048 Uiso 1 1 calc R U . . .
H31B H 1.1307 0.8579 0.2707 0.048 Uiso 1 1 calc R U . . .
H31C H 1.1390 0.9407 0.3267 0.048 Uiso 1 1 calc R U . . .
C20 C 0.9705(2) 1.17880(18) -0.07789(17) 0.0262(6) Uani 1 1 d . . . . .
H20A H 0.9082 1.2155 -0.0737 0.039 Uiso 1 1 calc R U . . .
H20B H 0.9828 1.1643 -0.1335 0.039 Uiso 1 1 calc R U . . .
H20C H 1.0315 1.2096 -0.0569 0.039 Uiso 1 1 calc R U . . .
O15 O 1.2613(5) 1.0996(4) 0.1744(4) 0.0535(19) Uani 0.475(7) 1 d . . P A 1
O17 O 0.7441(7) 1.2687(7) 0.0279(7) 0.048(4) Uani 0.263(9) 1 d . . . . .
O16 O 1.3469(8) 1.0744(6) 0.1244(9) 0.133(5) Uani 0.525(7) 1 d . . P A 2
C32 C 1.3459(11) 1.0777(7) 0.0277(7) 0.088(4) Uani 0.525(7) 1 d . . P A 2
C33 C 1.3500(12) 1.0469(8) 0.1959(6) 0.078(4) Uani 0.475(7) 1 d . . P A 1


_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
O5 C13 1.447(3) . ?
O5 C21 1.353(3) . ?
O9 C19 1.436(3) . ?
O9 C25 1.364(3) . ?
O4 H4 0.8400 . ?
O4 C4 1.417(3) . ?
O13 C29 1.346(3) . ?
O13 C18 1.458(3) . ?
O6 C21 1.207(3) . ?
O8 C23 1.201(3) . ?
O7 C12 1.447(3) . ?
O7 C23 1.349(3) . ?
O11 C17 1.465(3) . ?
O11 C27 1.341(3) . ?
O14 C29 1.200(3) . ?
O2 C9 1.490(3) . ?
O2 C7 1.356(3) . ?
O1 C1 1.456(3) . ?
O1 C2 1.453(3) . ?
O12 C27 1.206(4) . ?
O10 C25 1.203(3) . ?
C29 C30 1.509(3) . ?
C9 C8 1.527(3) . ?
C9 C10 1.549(4) . ?
C9 C5 1.543(3) . ?
C12 H12 1.0000 . ?
C12 C13 1.555(3) . ?
C12 C11 1.543(3) . ?
C17 C19 1.540(3) . ?
C17 C16 1.552(3) . ?
C17 C20 1.515(4) . ?
C23 C24 1.499(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.502(4) . ?
C6 C5 1.536(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C28 C27 1.498(4) . ?
C13 H13 1.0000 . ?
C13 C4 1.529(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C4 C2 1.553(3) . ?
C4 C5 1.541(3) . ?
C18 H18 1.0000 . ?
C18 C11 1.564(3) . ?
C18 C16 1.518(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.461(4) . ?
C7 O3 1.202(3) . ?
C19 H19 1.0000 . ?
C19 C11 1.595(3) . ?
C10 H10 1.0000 . ?
C10 C11 1.600(3) . ?
C10 C14 1.549(3) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C3 C2 1.516(3) . ?
C25 C26 1.494(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C14 1.542(4) . ?
C15 C16 1.569(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C5 H5 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C22 C21 1.497(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.515(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C16 H16 1.0000 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
O15 C33 1.442(14) . ?
O16 C32 1.638(18) . ?

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
C21 O5 C13 117.34(19) . . ?
C25 O9 C19 115.4(2) . . ?
C4 O4 H4 109.5 . . ?
C29 O13 C18 115.14(19) . . ?
C23 O7 C12 117.06(19) . . ?
C27 O11 C17 121.2(2) . . ?
C7 O2 C9 110.29(19) . . ?
C2 O1 C1 60.27(16) . . ?
O13 C29 C30 111.4(2) . . ?
O14 C29 O13 123.7(2) . . ?
O14 C29 C30 124.8(2) . . ?
O2 C9 C8 104.23(19) . . ?
O2 C9 C10 105.90(19) . . ?
O2 C9 C5 101.09(19) . . ?
C8 C9 C10 110.6(2) . . ?
C8 C9 C5 116.6(2) . . ?
C5 C9 C10 116.5(2) . . ?
O7 C12 H12 110.1 . . ?
O7 C12 C13 104.70(19) . . ?
O7 C12 C11 107.05(19) . . ?
C13 C12 H12 110.1 . . ?
C11 C12 H12 110.1 . . ?
C11 C12 C13 114.6(2) . . ?
O11 C17 C19 103.87(19) . . ?
O11 C17 C16 113.6(2) . . ?
O11 C17 C20 107.6(2) . . ?
C19 C17 C16 99.6(2) . . ?
C20 C17 C19 114.5(2) . . ?
C20 C17 C16 116.8(2) . . ?
O8 C23 O7 124.2(2) . . ?
O8 C23 C24 125.0(2) . . ?
O7 C23 C24 110.7(2) . . ?
H6A C6 H6B 109.2 . . ?
C7 C6 H6A 111.3 . . ?
C7 C6 H6B 111.3 . . ?
C7 C6 C5 102.5(2) . . ?
C5 C6 H6A 111.3 . . ?
C5 C6 H6B 111.3 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
O5 C13 C12 105.99(19) . . ?
O5 C13 H13 109.0 . . ?
O5 C13 C4 106.71(19) . . ?
C12 C13 H13 109.0 . . ?
C4 C13 C12 117.0(2) . . ?
C4 C13 H13 109.0 . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
C9 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O4 C4 C13 106.50(19) . . ?
O4 C4 C2 109.9(2) . . ?
O4 C4 C5 112.83(19) . . ?
C13 C4 C2 107.77(19) . . ?
C13 C4 C5 111.7(2) . . ?
C5 C4 C2 107.9(2) . . ?
O13 C18 H18 109.7 . . ?
O13 C18 C11 114.12(19) . . ?
O13 C18 C16 111.1(2) . . ?
C11 C18 H18 109.7 . . ?
C16 C18 H18 109.7 . . ?
C16 C18 C11 102.17(19) . . ?
O1 C1 H1A 117.8 . . ?
O1 C1 H1B 117.8 . . ?
O1 C1 C2 59.74(16) . . ?
H1A C1 H1B 114.9 . . ?
C2 C1 H1A 117.8 . . ?
C2 C1 H1B 117.8 . . ?
O2 C7 C6 110.0(2) . . ?
O3 C7 O2 121.6(3) . . ?
O3 C7 C6 128.4(3) . . ?
O9 C19 C17 111.5(2) . . ?
O9 C19 H19 106.5 . . ?
O9 C19 C11 118.4(2) . . ?
C17 C19 H19 106.5 . . ?
C17 C19 C11 106.84(19) . . ?
C11 C19 H19 106.5 . . ?
C9 C10 H10 105.1 . . ?
C9 C10 C11 118.1(2) . . ?
C9 C10 C14 113.0(2) . . ?
C11 C10 H10 105.1 . . ?
C14 C10 H10 105.1 . . ?
C14 C10 C11 109.26(19) . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
O9 C25 C26 111.8(2) . . ?
O10 C25 O9 122.7(2) . . ?
O10 C25 C26 125.5(3) . . ?
H15A C15 H15B 107.7 . . ?
C14 C15 H15A 108.8 . . ?
C14 C15 H15B 108.8 . . ?
C14 C15 C16 113.6(2) . . ?
C16 C15 H15A 108.8 . . ?
C16 C15 H15B 108.8 . . ?
O1 C2 C4 112.6(2) . . ?
O1 C2 C1 59.99(17) . . ?
O1 C2 C3 114.1(2) . . ?
C1 C2 C4 118.1(2) . . ?
C1 C2 C3 118.9(2) . . ?
C3 C2 C4 118.6(2) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C9 C5 H5 107.1 . . ?
C6 C5 C9 102.08(19) . . ?
C6 C5 C4 113.6(2) . . ?
C6 C5 H5 107.1 . . ?
C4 C5 C9 119.2(2) . . ?
C4 C5 H5 107.1 . . ?
C12 C11 C18 113.05(19) . . ?
C12 C11 C19 114.34(19) . . ?
C12 C11 C10 116.3(2) . . ?
C18 C11 C19 103.31(19) . . ?
C18 C11 C10 105.84(19) . . ?
C19 C11 C10 102.65(19) . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
C10 C14 H14A 108.8 . . ?
C10 C14 H14B 108.8 . . ?
C15 C14 C10 113.9(2) . . ?
C15 C14 H14A 108.8 . . ?
C15 C14 H14B 108.8 . . ?
H14A C14 H14B 107.7 . . ?
O11 C27 C28 109.9(2) . . ?
O12 C27 O11 125.1(3) . . ?
O12 C27 C28 125.0(3) . . ?
C29 C30 H30A 109.1 . . ?
C29 C30 H30B 109.1 . . ?
C29 C30 C31 112.5(2) . . ?
H30A C30 H30B 107.8 . . ?
C31 C30 H30A 109.1 . . ?
C31 C30 H30B 109.1 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O5 C21 C22 110.3(2) . . ?
O6 C21 O5 124.0(2) . . ?
O6 C21 C22 125.6(2) . . ?
C17 C16 C15 111.8(2) . . ?
C17 C16 H16 111.9 . . ?
C18 C16 C17 103.0(2) . . ?
C18 C16 C15 105.8(2) . . ?
C18 C16 H16 111.9 . . ?
C15 C16 H16 111.9 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 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
O5 C13 C4 O4 53.8(2) . . . . ?
O5 C13 C4 C2 -64.2(2) . . . . ?
O5 C13 C4 C5 177.40(18) . . . . ?
O9 C19 C11 C12 -6.1(3) . . . . ?
O9 C19 C11 C18 -129.3(2) . . . . ?
O9 C19 C11 C10 120.7(2) . . . . ?
O4 C4 C2 O1 35.9(3) . . . . ?
O4 C4 C2 C1 -31.0(3) . . . . ?
O4 C4 C2 C3 172.8(2) . . . . ?
O4 C4 C5 C9 53.8(3) . . . . ?
O4 C4 C5 C6 -66.6(3) . . . . ?
O13 C29 C30 C31 166.0(2) . . . . ?
O13 C18 C11 C12 -31.2(3) . . . . ?
O13 C18 C11 C19 92.9(2) . . . . ?
O13 C18 C11 C10 -159.6(2) . . . . ?
O13 C18 C16 C17 -74.4(2) . . . . ?
O13 C18 C16 C15 168.12(19) . . . . ?
O7 C12 C13 O5 42.5(2) . . . . ?
O7 C12 C13 C4 161.24(18) . . . . ?
O7 C12 C11 C18 68.6(2) . . . . ?
O7 C12 C11 C19 -49.2(3) . . . . ?
O7 C12 C11 C10 -168.64(19) . . . . ?
O11 C17 C19 O9 43.6(3) . . . . ?
O11 C17 C19 C11 -87.2(2) . . . . ?
O11 C17 C16 C18 61.5(3) . . . . ?
O11 C17 C16 C15 174.7(2) . . . . ?
O14 C29 C30 C31 -15.4(4) . . . . ?
O2 C9 C10 C11 -160.13(19) . . . . ?
O2 C9 C10 C14 -30.9(3) . . . . ?
O2 C9 C5 C6 -36.5(2) . . . . ?
O2 C9 C5 C4 -162.5(2) . . . . ?
O1 C1 C2 C4 101.2(2) . . . . ?
O1 C1 C2 C3 -102.6(3) . . . . ?
C29 O13 C18 C11 154.3(2) . . . . ?
C29 O13 C18 C16 -90.8(3) . . . . ?
C9 O2 C7 C6 -7.6(3) . . . . ?
C9 O2 C7 O3 173.2(2) . . . . ?
C9 C10 C11 C12 -18.7(3) . . . . ?
C9 C10 C11 C18 107.7(2) . . . . ?
C9 C10 C11 C19 -144.3(2) . . . . ?
C9 C10 C14 C15 -171.4(2) . . . . ?
C12 O7 C23 O8 -6.1(4) . . . . ?
C12 O7 C23 C24 175.1(2) . . . . ?
C12 C13 C4 O4 -64.6(3) . . . . ?
C12 C13 C4 C2 177.4(2) . . . . ?
C12 C13 C4 C5 59.0(3) . . . . ?
C17 O11 C27 O12 -1.2(4) . . . . ?
C17 O11 C27 C28 178.9(2) . . . . ?
C17 C19 C11 C12 120.7(2) . . . . ?
C17 C19 C11 C18 -2.6(2) . . . . ?
C17 C19 C11 C10 -112.5(2) . . . . ?
C23 O7 C12 C13 -108.6(2) . . . . ?
C23 O7 C12 C11 129.3(2) . . . . ?
C13 O5 C21 O6 2.2(4) . . . . ?
C13 O5 C21 C22 -177.1(2) . . . . ?
C13 C12 C11 C18 -47.0(3) . . . . ?
C13 C12 C11 C19 -164.9(2) . . . . ?
C13 C12 C11 C10 75.7(3) . . . . ?
C13 C4 C2 O1 151.6(2) . . . . ?
C13 C4 C2 C1 84.7(3) . . . . ?
C13 C4 C2 C3 -71.5(3) . . . . ?
C13 C4 C5 C9 -66.2(3) . . . . ?
C13 C4 C5 C6 173.42(19) . . . . ?
C8 C9 C10 C11 87.5(3) . . . . ?
C8 C9 C10 C14 -143.2(2) . . . . ?
C8 C9 C5 C6 75.8(2) . . . . ?
C8 C9 C5 C4 -50.3(3) . . . . ?
C18 O13 C29 O14 -5.4(4) . . . . ?
C18 O13 C29 C30 173.2(2) . . . . ?
C1 O1 C2 C4 -110.4(2) . . . . ?
C1 O1 C2 C3 110.7(3) . . . . ?
C7 O2 C9 C8 -93.2(2) . . . . ?
C7 O2 C9 C10 150.1(2) . . . . ?
C7 O2 C9 C5 28.2(2) . . . . ?
C7 C6 C5 C9 32.5(2) . . . . ?
C7 C6 C5 C4 162.1(2) . . . . ?
C19 O9 C25 O10 6.7(4) . . . . ?
C19 O9 C25 C26 -173.1(2) . . . . ?
C19 C17 C16 C18 -48.4(2) . . . . ?
C19 C17 C16 C15 64.8(2) . . . . ?
C10 C9 C5 C6 -150.6(2) . . . . ?
C10 C9 C5 C4 83.3(3) . . . . ?
C25 O9 C19 C17 151.3(2) . . . . ?
C25 O9 C19 C11 -84.2(3) . . . . ?
C2 C4 C5 C9 175.5(2) . . . . ?
C2 C4 C5 C6 55.1(3) . . . . ?
C5 C9 C10 C11 -48.7(3) . . . . ?
C5 C9 C10 C14 80.6(3) . . . . ?
C5 C6 C7 O2 -16.4(3) . . . . ?
C5 C6 C7 O3 162.7(3) . . . . ?
C5 C4 C2 O1 -87.6(2) . . . . ?
C5 C4 C2 C1 -154.5(2) . . . . ?
C5 C4 C2 C3 49.3(3) . . . . ?
C11 C12 C13 O5 159.46(19) . . . . ?
C11 C12 C13 C4 -81.8(3) . . . . ?
C11 C18 C16 C17 47.7(2) . . . . ?
C11 C18 C16 C15 -69.8(2) . . . . ?
C11 C10 C14 C15 -37.8(3) . . . . ?
C14 C10 C11 C12 -149.7(2) . . . . ?
C14 C10 C11 C18 -23.3(3) . . . . ?
C14 C10 C11 C19 84.7(2) . . . . ?
C14 C15 C16 C17 -103.8(3) . . . . ?
C14 C15 C16 C18 7.6(3) . . . . ?
C27 O11 C17 C19 165.2(2) . . . . ?
C27 O11 C17 C16 57.9(3) . . . . ?
C27 O11 C17 C20 -73.0(3) . . . . ?
C21 O5 C13 C12 -124.3(2) . . . . ?
C21 O5 C13 C4 110.4(2) . . . . ?
C16 C17 C19 O9 161.1(2) . . . . ?
C16 C17 C19 C11 30.3(2) . . . . ?
C16 C18 C11 C12 -151.2(2) . . . . ?
C16 C18 C11 C19 -27.1(2) . . . . ?
C16 C18 C11 C10 80.4(2) . . . . ?
C16 C15 C14 C10 48.4(3) . . . . ?
C20 C17 C19 O9 -73.4(3) . . . . ?
C20 C17 C19 C11 155.8(2) . . . . ?
C20 C17 C16 C18 -172.3(2) . . . . ?
C20 C17 C16 C15 -59.1(3) . . . . ?

_shelx_estimated_absorpt_T_max   0.715
_shelx_estimated_absorpt_T_min   0.687
_shelx_SHELXL_version_number     2014/7
_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.
;
