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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_exp_6007
_database_code_depnum_ccdc_archive 'CCDC 1941671'
loop_
_audit_author_name
_audit_author_address
'Xuan Yu'
;China Agricultural University
China
;
_audit_update_record             
;
2019-07-19 deposited with the CCDC.	2020-11-16 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_EXPT005_exp_6007            
;
PROBLEM: _exptl_crystal_description is missing
RESPONSE: block
;
_vrf_PLAT035_exp_6007            
;
PROBLEM: _chemical_absolute_configuration Info  Not Given     Please Do !
RESPONSE: ad
;
# Added during the CSD deposition process: ??? 19 ?? 2019 07:31 ??
# end Validation Reply Form

_audit_creation_date             2019-06-19
_audit_creation_method           
;
  Olex2 1.1
  (compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H22 O6'
_chemical_formula_sum            'C22 H22 O6'
_chemical_formula_weight         382.39
_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      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_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   21.7453(6)
_cell_length_b                   10.7363(2)
_cell_length_c                   25.2540(7)
_cell_angle_alpha                90
_cell_angle_beta                 106.562(3)
_cell_angle_gamma                90
_cell_volume                     5651.3(3)
_cell_formula_units_Z            12
_cell_measurement_reflns_used    21322
_cell_measurement_temperature    110.1(3)
_cell_measurement_theta_max      71.1770
_cell_measurement_theta_min      3.1420
_exptl_absorpt_coefficient_mu    0.810
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75128
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2424
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.080
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_unetI/netI     0.0324
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            62103
_diffrn_reflns_point_group_measured_fraction_full 0.929
_diffrn_reflns_point_group_measured_fraction_max 0.910
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.275
_diffrn_reflns_theta_min         3.663
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      110.1(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0971
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9993
_diffrn_measured_fraction_theta_max 0.9883
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   28.00  104.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7919   77.0000   60.0000 76

#__ type_ start__ end____ width___ exp.time_
  2 omega   60.00  102.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7919   77.0000  -30.0000 42

#__ type_ start__ end____ width___ exp.time_
  3 omega   66.00  109.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7919  178.0000  -30.0000 43

#__ type_ start__ end____ width___ exp.time_
  4 omega  112.00  170.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000  150.0000 58

#__ type_ start__ end____ width___ exp.time_
  5 omega   46.00   72.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  150.0000 26

#__ type_ start__ end____ width___ exp.time_
  6 omega   44.00   97.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  120.0000 53

#__ type_ start__ end____ width___ exp.time_
  7 omega   45.00   91.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000   60.0000 46

#__ type_ start__ end____ width___ exp.time_
  8 omega   43.00   91.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000   30.0000 48

#__ type_ start__ end____ width___ exp.time_
  9 omega   43.00   90.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -30.0000 47

#__ type_ start__ end____ width___ exp.time_
 10 omega   64.00   89.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -90.0000 25

#__ type_ start__ end____ width___ exp.time_
 11 omega   87.00  113.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -61.0000 -150.0000 26

#__ type_ start__ end____ width___ exp.time_
 12 omega   59.00  105.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000  -90.0000 46

#__ type_ start__ end____ width___ exp.time_
 13 omega   57.00   89.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -150.0000 32

#__ type_ start__ end____ width___ exp.time_
 14 omega   46.00   81.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -61.0000 -150.0000 35

#__ type_ start__ end____ width___ exp.time_
 15 omega   39.00   87.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -180.0000 48

#__ type_ start__ end____ width___ exp.time_
 16 omega   33.00   60.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7919   37.0000 -120.0000 27

#__ type_ start__ end____ width___ exp.time_
 17 omega   16.00   42.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7919   77.0000  -30.0000 26

#__ type_ start__ end____ width___ exp.time_
 18 omega  -30.00   16.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7919  -57.0000  150.0000 46

#__ type_ start__ end____ width___ exp.time_
 19 omega  -16.00   63.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7919  -77.0000  120.0000 79

#__ type_ start__ end____ width___ exp.time_
 20 omega    1.00   71.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7919  -99.0000   30.0000 70

#__ type_ start__ end____ width___ exp.time_
 21 omega   24.00   50.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       35.8017   57.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
 22 omega  -30.00   -5.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       35.8017  -57.0000 -150.0000 25

#__ type_ start__ end____ width___ exp.time_
 23 omega   69.00   95.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       35.8017   19.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
 24 omega   10.00   36.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       35.8017   77.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
 25 omega   45.00   85.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       35.8017   19.0000  -60.0000 40

#__ type_ start__ end____ width___ exp.time_
 26 omega   19.00   55.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       35.8017   57.0000    0.0000 36

#__ type_ start__ end____ width___ exp.time_
 27 omega   10.00   97.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       35.8017   77.0000  -90.0000 87

#__ type_ start__ end____ width___ exp.time_
 28 omega   35.00   69.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       35.8017   57.0000  -30.0000 34

#__ type_ start__ end____ width___ exp.time_
 29 omega   27.00   79.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       35.8017   77.0000 -150.0000 52

#__ type_ start__ end____ width___ exp.time_
 30 omega   38.00   64.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       35.8017   77.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
 31 omega   76.00  107.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       35.8017  178.0000  -90.0000 31

#__ type_ start__ end____ width___ exp.time_
 32 omega   12.00   37.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       35.8017   77.0000 -120.0000 25

#__ type_ start__ end____ width___ exp.time_
 33 omega   27.00   52.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       35.8017   57.0000  -90.0000 25

#__ type_ start__ end____ width___ exp.time_
 34 omega   10.00   39.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       35.8017   19.0000   30.0000 29

#__ type_ start__ end____ width___ exp.time_
 35 omega   29.00   55.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       35.8017   37.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
 36 omega   27.00   55.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       35.8017   37.0000  -90.0000 28

#__ type_ start__ end____ width___ exp.time_
 37 omega   81.00  106.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -60.0000 25

#__ type_ start__ end____ width___ exp.time_
 38 omega   90.00  115.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000 -150.0000 25

#__ type_ start__ end____ width___ exp.time_
 39 omega  135.00  161.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -150.0000 26

#__ type_ start__ end____ width___ exp.time_
 40 omega  123.00  149.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -120.0000 26

#__ type_ start__ end____ width___ exp.time_
 41 omega   87.00  113.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000  -30.0000 26

#__ type_ start__ end____ width___ exp.time_
 42 omega   81.00  107.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -120.0000 26

#__ type_ start__ end____ width___ exp.time_
 43 omega   81.00  106.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -150.0000 25

#__ type_ start__ end____ width___ exp.time_
 44 omega   73.00  101.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   15.0000 -120.0000 28

#__ type_ start__ end____ width___ exp.time_
 45 omega   81.00  106.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -78.4545 25

#__ type_ start__ end____ width___ exp.time_
 46 omega   91.00  117.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000 -120.0000 26

#__ type_ start__ end____ width___ exp.time_
 47 omega   91.00  116.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000  -60.0000 25

#__ type_ start__ end____ width___ exp.time_
 48 omega   90.00  116.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
 49 omega   87.00  112.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000 -150.0000 25

#__ type_ start__ end____ width___ exp.time_
 50 omega   87.00  112.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000  -60.0000 25

#__ type_ start__ end____ width___ exp.time_
 51 omega   90.00  116.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
 52 omega   87.00  113.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000 -120.0000 26

#__ type_ start__ end____ width___ exp.time_
 53 omega   81.00  106.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -90.0000 25

#__ type_ start__ end____ width___ exp.time_
 54 omega   88.00  114.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000  -90.0000 26

#__ type_ start__ end____ width___ exp.time_
 55 omega   91.00  117.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000  -90.0000 26

#__ type_ start__ end____ width___ exp.time_
 56 omega   90.00  116.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000 -120.0000 26

#__ type_ start__ end____ width___ exp.time_
 57 omega   91.00  116.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000 -180.0000 25

#__ type_ start__ end____ width___ exp.time_
 58 omega  125.00  166.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000  -30.0000 41

#__ type_ start__ end____ width___ exp.time_
 59 omega   70.00  101.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   15.0000  -90.0000 31

#__ type_ start__ end____ width___ exp.time_
 60 omega   90.00  116.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000  -30.0000 26

#__ type_ start__ end____ width___ exp.time_
 61 omega   90.00  116.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000  -90.0000 26

#__ type_ start__ end____ width___ exp.time_
 62 omega   81.00  106.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -180.0000 25

#__ type_ start__ end____ width___ exp.time_
 63 omega   87.00  113.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   15.0000 -150.0000 26

#__ type_ start__ end____ width___ exp.time_
 64 omega   86.00  112.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   68.0000  -59.2651 26

#__ type_ start__ end____ width___ exp.time_
 65 omega   71.00  142.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   15.0000  -60.0000 71

#__ type_ start__ end____ width___ exp.time_
 66 omega   73.00   99.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   15.0000  -30.0000 26

#__ type_ start__ end____ width___ exp.time_
 67 omega   72.00  108.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   15.0000    0.0000 36

#__ type_ start__ end____ width___ exp.time_
 68 omega   87.00  113.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   32.0000  -77.1747 26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0595928000
_diffrn_orient_matrix_UB_12      -0.0130474000
_diffrn_orient_matrix_UB_13      0.0210175000
_diffrn_orient_matrix_UB_21      0.0426386000
_diffrn_orient_matrix_UB_22      -0.0484819000
_diffrn_orient_matrix_UB_23      0.0557988000
_diffrn_orient_matrix_UB_31      0.0095579000
_diffrn_orient_matrix_UB_32      0.1345197000
_diffrn_orient_matrix_UB_33      0.0221508000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.744
_reflns_Friedel_fraction_full    0.850
_reflns_Friedel_fraction_max     0.823
_reflns_number_gt                18684
_reflns_number_total             19967
_reflns_odcompleteness_completeness 99.93
_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 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'A short history of SHELX (Sheldrick, 2007)'
_refine_diff_density_max         0.588
_refine_diff_density_min         -0.321
_refine_diff_density_rms         0.065
_refine_ls_abs_structure_details 
;
 Flack x determined using 7082 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.06(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1537
_refine_ls_number_reflns         19967
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0615
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0898P)²+4.2700P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1652
_refine_ls_wR_factor_ref         0.1688
_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
O13 O -0.59787(13) -0.3507(3) -0.23921(11) 0.0205(6) Uani 1 1 d . . . . .
O21 O -0.10706(14) -0.3904(3) -0.25674(12) 0.0259(7) Uani 1 1 d . . . . .
O25 O -0.44445(14) -0.3787(3) -0.26751(11) 0.0225(6) Uani 1 1 d . . . . .
O7 O -0.26731(13) -0.3545(3) -0.23326(11) 0.0226(6) Uani 1 1 d . . . . .
O31 O -0.77069(14) -0.3900(3) -0.25777(12) 0.0260(6) Uani 1 1 d . . . . .
O20 O -0.11039(17) -0.7896(4) -0.34316(14) 0.0375(8) Uani 1 1 d . . . . .
O14 O -0.54225(17) 0.0502(3) -0.15369(13) 0.0339(8) Uani 1 1 d . . . . .
O16 O -0.60584(15) -0.4155(3) -0.42514(12) 0.0260(6) Uani 1 1 d . . . . .
C74 C -0.1005(2) -0.7058(5) -0.30066(18) 0.0289(10) Uani 1 1 d . . . . .
O17 O -0.65049(15) -0.5652(3) -0.38598(12) 0.0272(7) Uani 1 1 d . . . . .
C59 C -0.68432(16) -0.1950(3) -0.38385(14) 0.0128(7) Uani 1 1 d . . . . .
O23 O -0.04560(15) -0.1703(3) -0.11417(12) 0.0292(7) Uani 1 1 d . . . . .
C61 C -0.80023(18) -0.1932(4) -0.40665(16) 0.0232(9) Uani 1 1 d . . . . .
H61 H -0.8387 -0.2250 -0.4010 0.028 Uiso 1 1 calc R U . . .
C24 C -0.27205(18) -0.4295(4) -0.27812(17) 0.0204(8) Uani 1 1 d . . . . .
C48 C -0.59888(17) -0.1649(4) -0.29410(16) 0.0172(8) Uani 1 1 d . . . . .
O28 O -0.32231(15) -0.3092(3) -0.08297(13) 0.0329(7) Uani 1 1 d . . . . .
O1 O 0.06344(14) -0.3158(3) -0.24675(12) 0.0287(7) Uani 1 1 d . . . . .
O34 O -0.65597(15) -0.3142(3) -0.07239(13) 0.0331(7) Uani 1 1 d . . . . .
O19 O -0.06266(19) -0.8905(3) -0.26024(14) 0.0398(8) Uani 1 1 d . . . . .
O22 O 0.01222(15) -0.3314(3) -0.07022(12) 0.0314(7) Uani 1 1 d . . . . .
C52 C -0.56285(19) -0.0340(4) -0.19639(17) 0.0244(9) Uani 1 1 d . . . . .
C68 C -0.08227(18) -0.3161(4) -0.21118(17) 0.0234(9) Uani 1 1 d . . . . .
C130 C -0.86316(18) -0.5306(4) -0.09027(16) 0.0207(8) Uani 1 1 d . . . . .
H13 H -0.9047 -0.4960 -0.0959 0.025 Uiso 1 1 calc R U . . .
C90 C -0.42096(18) -0.3032(4) -0.22250(16) 0.0207(8) Uani 1 1 d . . . . .
C18 C -0.13929(19) -0.1796(4) -0.40990(16) 0.0222(8) Uani 1 1 d . . . . .
H18 H -0.1767 -0.2191 -0.4056 0.027 Uiso 1 1 calc R U . . .
C72 C -0.09607(18) -0.5175(4) -0.25230(18) 0.0240(9) Uani 1 1 d . . . . .
O5 O 0.02734(15) -0.5450(3) -0.38694(12) 0.0286(7) Uani 1 1 d . . . . .
C71 C -0.06879(18) -0.5753(4) -0.20269(17) 0.0215(8) Uani 1 1 d . . . . .
C82 C -0.19765(19) -0.5377(4) -0.09113(16) 0.0214(8) Uani 1 1 d . . . . .
H82 H -0.2380 -0.4990 -0.0949 0.026 Uiso 1 1 calc R U . . .
C60 C -0.74143(17) -0.2396(4) -0.37597(15) 0.0164(7) Uani 1 1 d . . . . .
H60 H -0.7399 -0.3026 -0.3492 0.020 Uiso 1 1 calc R U . . .
C96 C -0.4358(2) -0.6956(4) -0.30987(17) 0.0247(9) Uani 1 1 d . . . . .
C50 C -0.59053(17) -0.2237(4) -0.24400(16) 0.0187(8) Uani 1 1 d . . . . .
C93 C -0.40514(18) -0.5616(4) -0.21252(16) 0.0192(8) Uani 1 1 d . . . . .
C46 C -0.60667(16) -0.4252(4) -0.28539(15) 0.0156(7) Uani 1 1 d . . . . .
O8 O -0.21557(16) 0.0486(3) -0.14866(13) 0.0330(7) Uani 1 1 d . . . . .
C49 C -0.61891(17) -0.2381(4) -0.34750(15) 0.0157(7) Uani 1 1 d . . . . .
H49 H -0.5868 -0.2204 -0.3681 0.019 Uiso 1 1 calc R U . . .
O26 O -0.44321(17) -0.7811(3) -0.35184(13) 0.0341(8) Uani 1 1 d . . . . .
C97 C -0.4086(2) -0.7555(4) -0.2595(2) 0.0264(9) Uani 1 1 d . . . . .
O36 O -0.88503(16) -0.6647(3) -0.02506(14) 0.0363(8) Uani 1 1 d . . . . .
C65 C -0.58896(18) -0.0359(4) -0.29553(17) 0.0223(8) Uani 1 1 d . . . . .
H65 H -0.5944 0.0065 -0.3296 0.027 Uiso 1 1 calc R U . . .
C99 C -0.3636(2) -0.2703(4) -0.12297(18) 0.0238(9) Uani 1 1 d . . . . .
C70 C -0.05315(18) -0.5025(4) -0.14859(17) 0.0238(9) Uani 1 1 d . . . . .
H70 H -0.0080 -0.5227 -0.1274 0.029 Uiso 1 1 calc R U . . .
C131 C -0.82374(18) -0.4870(4) -0.12102(15) 0.0190(8) Uani 1 1 d . . . . .
H13A H -0.8389 -0.4239 -0.1480 0.023 Uiso 1 1 calc R U . . .
C47 C -0.61706(17) -0.3767(4) -0.33637(15) 0.0162(7) Uani 1 1 d . . . . .
C103 C -0.42531(18) -0.5339(4) -0.12041(15) 0.0173(7) Uani 1 1 d . . . . .
C83 C -0.15701(18) -0.4912(4) -0.12015(15) 0.0192(8) Uani 1 1 d . . . . .
H83 H -0.1705 -0.4229 -0.1446 0.023 Uiso 1 1 calc R U . . .
C75 C -0.0721(2) -0.7660(4) -0.2508(2) 0.0291(10) Uani 1 1 d . . . . .
C94 C -0.43237(19) -0.5048(4) -0.26263(17) 0.0207(8) Uani 1 1 d . . . . .
O35 O -0.72573(15) -0.1665(3) -0.11408(12) 0.0292(7) Uani 1 1 d . . . . .
C89 C -0.42785(19) -0.1704(4) -0.24125(17) 0.0236(8) Uani 1 1 d . . . . .
H89A H -0.4449 -0.1675 -0.2816 0.035 Uiso 1 1 calc R U . . .
H89B H -0.3858 -0.1295 -0.2299 0.035 Uiso 1 1 calc R U . . .
H89C H -0.4574 -0.1272 -0.2245 0.035 Uiso 1 1 calc R U . . .
C38 C -0.34361(18) -0.2006(4) -0.37994(15) 0.0167(7) Uani 1 1 d . . . . .
C55 C -0.62278(18) -0.4550(4) -0.38618(16) 0.0206(8) Uani 1 1 d . . . . .
O15 O -0.55642(17) 0.1510(3) -0.23761(14) 0.0357(8) Uani 1 1 d . . . . .
O18 O -0.86365(14) -0.0576(4) -0.47302(13) 0.0351(8) Uani 1 1 d . . . . .
O29 O -0.38488(16) -0.1539(3) -0.12809(14) 0.0358(8) Uani 1 1 d . . . . .
C28 C -0.25844(18) -0.2274(4) -0.23805(17) 0.0209(8) Uani 1 1 d . . . . .
C85 C -0.02593(19) -0.2880(4) -0.11071(17) 0.0231(9) Uani 1 1 d . . . . .
C30 C -0.23246(18) -0.0370(4) -0.19096(17) 0.0251(9) Uani 1 1 d . . . . .
C64 C -0.68852(18) -0.1057(4) -0.42440(16) 0.0192(8) Uani 1 1 d . . . . .
H64 H -0.6502 -0.0762 -0.4311 0.023 Uiso 1 1 calc R U . . .
C108 C -0.48868(19) -0.4973(4) -0.12700(15) 0.0195(8) Uani 1 1 d . . . . .
H10A H -0.5075 -0.4353 -0.1535 0.023 Uiso 1 1 calc R U . . .
O10 O -0.26386(17) -0.4247(3) -0.41677(13) 0.0354(8) Uani 1 1 d . . . . .
C126 C -0.76209(17) -0.5355(4) -0.11254(15) 0.0183(8) Uani 1 1 d . . . . .
C51 C -0.57216(19) -0.1586(4) -0.19312(16) 0.0228(8) Uani 1 1 d . . . . .
H51 H -0.5667 -0.1996 -0.1587 0.027 Uiso 1 1 calc R U . . .
O33 O -0.7287(2) -0.8928(3) -0.25231(15) 0.0427(9) Uani 1 1 d . . . . .
C78 C -0.09678(18) -0.5440(4) -0.11367(15) 0.0188(8) Uani 1 1 d . . . . .
C23 C -0.26647(19) -0.5619(4) -0.25875(17) 0.0236(8) Uani 1 1 d . . . . .
H23A H -0.3074 -0.6048 -0.2745 0.035 Uiso 1 1 calc R U . . .
H23B H -0.2557 -0.5639 -0.2183 0.035 Uiso 1 1 calc R U . . .
H23C H -0.2327 -0.6038 -0.2707 0.035 Uiso 1 1 calc R U . . .
C17 C -0.07916(18) -0.2263(4) -0.38169(16) 0.0198(8) Uani 1 1 d . . . . .
H17 H -0.0757 -0.2948 -0.3572 0.024 Uiso 1 1 calc R U . . .
C116 C -0.75929(19) -0.5174(4) -0.25117(18) 0.0234(9) Uani 1 1 d . . . . .
C115 C -0.73311(19) -0.5713(4) -0.20048(18) 0.0233(9) Uani 1 1 d . . . . .
C53 C -0.57125(19) 0.0262(4) -0.24661(18) 0.0219(8) Uani 1 1 d . . . . .
C76 C -0.0561(2) -0.7041(4) -0.20156(18) 0.0263(9) Uani 1 1 d . . . . .
H76 H -0.0371 -0.7462 -0.1678 0.032 Uiso 1 1 calc R U . . .
C81 C -0.1797(2) -0.6402(4) -0.05667(16) 0.0248(9) Uani 1 1 d . . . . .
O12 O -0.51707(16) -0.0445(4) -0.46977(13) 0.0366(8) Uani 1 1 d . . . . .
C27 C -0.26279(17) -0.1713(4) -0.28804(16) 0.0203(8) Uani 1 1 d . . . . .
O9 O -0.22109(18) 0.1459(3) -0.23220(14) 0.0402(9) Uani 1 1 d . . . . .
C45 C -0.59961(19) -0.5575(4) -0.26721(16) 0.0221(8) Uani 1 1 d . . . . .
H45A H -0.6319 -0.5774 -0.2483 0.033 Uiso 1 1 calc R U . . .
H45B H -0.5567 -0.5705 -0.2419 0.033 Uiso 1 1 calc R U . . .
H45C H -0.6056 -0.6117 -0.2995 0.033 Uiso 1 1 calc R U . . .
C107 C -0.52425(19) -0.5502(4) -0.09558(16) 0.0243(9) Uani 1 1 d . . . . .
H10B H -0.5668 -0.5224 -0.0995 0.029 Uiso 1 1 calc R U . . .
C91 C -0.39439(18) -0.3490(4) -0.17121(17) 0.0204(8) Uani 1 1 d . . . . .
O27 O -0.39812(17) -0.8792(3) -0.26785(13) 0.0340(7) Uani 1 1 d . . . . .
C114 C -0.71919(18) -0.4941(4) -0.14800(17) 0.0231(9) Uani 1 1 d . . . . .
H11 H -0.6738 -0.5109 -0.1263 0.028 Uiso 1 1 calc R U . . .
C128 C -0.7799(2) -0.6700(4) -0.04106(16) 0.0263(9) Uani 1 1 d . . . . .
H12 H -0.7642 -0.7312 -0.0133 0.032 Uiso 1 1 calc R U . . .
C34 C -0.27831(19) -0.4645(4) -0.37651(18) 0.0242(9) Uani 1 1 d . . . . .
O11 O -0.29609(16) -0.5811(3) -0.37166(13) 0.0322(7) Uani 1 1 d . . . . .
C12 C 0.04550(19) -0.4275(4) -0.39197(17) 0.0231(9) Uani 1 1 d . . . . .
C98 C -0.39315(19) -0.6905(4) -0.21083(17) 0.0224(8) Uani 1 1 d . . . . .
H98 H -0.3748 -0.7315 -0.1767 0.027 Uiso 1 1 calc R U . . .
C69 C -0.05648(18) -0.3641(4) -0.16044(17) 0.0222(9) Uani 1 1 d . . . . .
C16 C -0.02380(18) -0.1724(4) -0.38931(15) 0.0180(8) Uani 1 1 d . . . . .
C92 C -0.38732(18) -0.4862(4) -0.15945(16) 0.0197(8) Uani 1 1 d . . . . .
H92 H -0.3409 -0.5022 -0.1408 0.024 Uiso 1 1 calc R U . . .
C39 C -0.40255(19) -0.2427(4) -0.37480(16) 0.0202(8) Uani 1 1 d . . . . .
H39 H -0.4034 -0.3075 -0.3494 0.024 Uiso 1 1 calc R U . . .
C104 C -0.39853(18) -0.6218(4) -0.08049(16) 0.0204(8) Uani 1 1 d . . . . .
H10C H -0.3547 -0.6440 -0.0741 0.025 Uiso 1 1 calc R U . . .
C106 C -0.4979(2) -0.6441(4) -0.05816(15) 0.0248(9) Uani 1 1 d . . . . .
O24 O -0.22465(16) -0.6848(3) -0.03300(13) 0.0340(8) Uani 1 1 d . . . . .
C25 C -0.27821(18) -0.3834(4) -0.32924(17) 0.0214(8) Uani 1 1 d . . . . .
C118 C -0.7641(2) -0.7111(5) -0.2962(2) 0.0325(11) Uani 1 1 d . . . . .
C63 C -0.74702(19) -0.0581(4) -0.45553(16) 0.0234(8) Uani 1 1 d . . . . .
H63 H -0.7486 0.0025 -0.4833 0.028 Uiso 1 1 calc R U . . .
C62 C -0.80321(19) -0.1001(4) -0.44569(16) 0.0216(8) Uani 1 1 d . . . . .
O6 O -0.20695(14) -0.0332(3) -0.46717(13) 0.0348(8) Uani 1 1 d . . . . .
C67 C -0.0881(2) -0.1832(4) -0.22970(17) 0.0254(9) Uani 1 1 d . . . . .
H67A H -0.1264 -0.1462 -0.2231 0.038 Uiso 1 1 calc R U . . .
H67B H -0.0916 -0.1794 -0.2692 0.038 Uiso 1 1 calc R U . . .
H67C H -0.0500 -0.1369 -0.2089 0.038 Uiso 1 1 calc R U . . .
C5 C 0.06567(18) -0.1343(4) -0.30344(17) 0.0241(9) Uani 1 1 d . . . . .
C41 C -0.4585(2) -0.0944(4) -0.44275(16) 0.0237(9) Uani 1 1 d . . . . .
C73 C -0.1131(2) -0.5814(5) -0.30343(18) 0.0267(9) Uani 1 1 d . . . . .
H73 H -0.1320 -0.5402 -0.3375 0.032 Uiso 1 1 calc R U . . .
C29 C -0.24335(18) -0.1619(4) -0.18755(17) 0.0241(9) Uani 1 1 d . . . . .
H29 H -0.2409 -0.2018 -0.1534 0.029 Uiso 1 1 calc R U . . .
C32 C -0.25081(19) -0.0429(4) -0.28938(18) 0.0250(9) Uani 1 1 d . . . . .
H32 H -0.2532 -0.0021 -0.3233 0.030 Uiso 1 1 calc R U . . .
C79 C -0.0780(2) -0.6412(4) -0.07625(16) 0.0263(9) Uani 1 1 d . . . . .
H79 H -0.0360 -0.6746 -0.0695 0.032 Uiso 1 1 calc R U . . .
C112 C -0.74874(18) -0.3132(4) -0.21283(17) 0.0225(9) Uani 1 1 d . . . . .
O2 O 0.11657(19) 0.0895(4) -0.16556(15) 0.0456(10) Uani 1 1 d . . . . .
C40 C -0.4595(2) -0.1914(4) -0.40615(16) 0.0246(9) Uani 1 1 d . . . . .
H40 H -0.4992 -0.2220 -0.4028 0.029 Uiso 1 1 calc R U . . .
C80 C -0.1194(2) -0.6913(4) -0.04807(16) 0.0275(9) Uani 1 1 d . . . . .
H80 H -0.1061 -0.7595 -0.0235 0.033 Uiso 1 1 calc R U . . .
C2 C 0.05755(18) -0.3946(4) -0.29144(17) 0.0238(9) Uani 1 1 d . . . . .
C129 C -0.8420(2) -0.6244(4) -0.05146(17) 0.0254(9) Uani 1 1 d . . . . .
C127 C -0.74102(19) -0.6246(4) -0.07191(17) 0.0247(9) Uani 1 1 d . . . . .
H12A H -0.6986 -0.6558 -0.0648 0.030 Uiso 1 1 calc R U . . .
C31 C -0.2358(2) 0.0215(4) -0.24109(19) 0.0257(9) Uani 1 1 d . . . . .
C4 C 0.04363(18) -0.2110(4) -0.35586(17) 0.0210(8) Uani 1 1 d . . . . .
H4 H 0.0732 -0.1922 -0.3787 0.025 Uiso 1 1 calc R U . . .
O4 O 0.05603(16) -0.3876(3) -0.43285(13) 0.0344(8) Uani 1 1 d . . . . .
O32 O -0.7751(2) -0.7991(4) -0.33711(15) 0.0463(9) Uani 1 1 d . . . . .
C6 C 0.07234(18) -0.1885(4) -0.25287(18) 0.0246(9) Uani 1 1 d . . . . .
C111 C -0.7547(2) -0.1811(4) -0.23258(17) 0.0249(9) Uani 1 1 d . . . . .
H11A H -0.7991 -0.1529 -0.2387 0.037 Uiso 1 1 calc R U . . .
H11B H -0.7431 -0.1757 -0.2673 0.037 Uiso 1 1 calc R U . . .
H11C H -0.7259 -0.1281 -0.2047 0.037 Uiso 1 1 calc R U . . .
C19 C -0.14573(19) -0.0765(4) -0.44415(16) 0.0225(8) Uani 1 1 d . . . . .
C43 C -0.3440(2) -0.1099(4) -0.41878(16) 0.0232(9) Uani 1 1 d . . . . .
H43 H -0.3045 -0.0846 -0.4244 0.028 Uiso 1 1 calc R U . . .
C77 C -0.0935(3) -0.9067(5) -0.3179(2) 0.0385(12) Uani 1 1 d . . . . .
H77A H -0.0642 -0.9503 -0.3354 0.046 Uiso 1 1 calc R U . . .
H77B H -0.1324 -0.9584 -0.3230 0.046 Uiso 1 1 calc R U . . .
O30 O -0.53831(15) -0.6973(4) -0.03134(13) 0.0364(8) Uani 1 1 d . . . . .
C120 C -0.7211(2) -0.7015(4) -0.19722(18) 0.0261(9) Uani 1 1 d . . . . .
H12B H -0.7030 -0.7413 -0.1627 0.031 Uiso 1 1 calc R U . . .
C119 C -0.7363(2) -0.7667(4) -0.2451(2) 0.0285(10) Uani 1 1 d . . . . .
C42 C -0.4000(2) -0.0552(4) -0.44956(16) 0.0243(9) Uani 1 1 d . . . . .
H42 H -0.3989 0.0087 -0.4753 0.029 Uiso 1 1 calc R U . . .
C113 C -0.72454(18) -0.3566(4) -0.16116(17) 0.0214(8) Uani 1 1 d . . . . .
C95 C -0.44817(19) -0.5710(4) -0.31320(17) 0.0229(8) Uani 1 1 d . . . . .
H95 H -0.4664 -0.5307 -0.3476 0.028 Uiso 1 1 calc R U . . .
C7 C 0.0891(2) -0.1219(5) -0.20274(18) 0.0288(10) Uani 1 1 d . . . . .
H7 H 0.0929 -0.1609 -0.1682 0.035 Uiso 1 1 calc R U . . .
C10 C 0.07863(19) -0.0051(4) -0.30601(19) 0.0271(9) Uani 1 1 d . . . . .
H10 H 0.0761 0.0348 -0.3402 0.033 Uiso 1 1 calc R U . . .
C26 C -0.27969(18) -0.2465(4) -0.34089(16) 0.0190(8) Uani 1 1 d . . . . .
H26 H -0.2457 -0.2296 -0.3596 0.023 Uiso 1 1 calc R U . . .
C3 C 0.04899(18) -0.3489(4) -0.34278(17) 0.0220(9) Uani 1 1 d . . . . .
O3 O 0.10936(18) 0.1837(3) -0.24978(14) 0.0431(9) Uani 1 1 d . . . . .
C122 C -0.69786(19) -0.2769(4) -0.11211(17) 0.0237(9) Uani 1 1 d . . . . .
C8 C 0.0994(2) 0.0023(5) -0.2072(2) 0.0323(11) Uani 1 1 d . . . . .
C105 C -0.43426(19) -0.6785(4) -0.04960(16) 0.0251(9) Uani 1 1 d . . . . .
H10D H -0.4154 -0.7402 -0.0229 0.030 Uiso 1 1 calc R U . . .
C20 C -0.0917(2) -0.0240(4) -0.45368(16) 0.0275(9) Uani 1 1 d . . . . .
H20 H -0.0956 0.0445 -0.4782 0.033 Uiso 1 1 calc R U . . .
C33 C -0.2142(2) 0.1660(5) -0.1752(2) 0.0345(11) Uani 1 1 d . . . . .
H33A H -0.2495 0.2195 -0.1709 0.041 Uiso 1 1 calc R U . . .
H33B H -0.1731 0.2088 -0.1579 0.041 Uiso 1 1 calc R U . . .
C21 C -0.0318(2) -0.0728(4) -0.42681(16) 0.0254(9) Uani 1 1 d . . . . .
H21 H 0.0051 -0.0376 -0.4340 0.030 Uiso 1 1 calc R U . . .
C121 C -0.7544(2) -0.9132(5) -0.3104(2) 0.0380(12) Uani 1 1 d . . . . .
H12C H -0.7211 -0.9505 -0.3253 0.046 Uiso 1 1 calc R U . . .
H12D H -0.7909 -0.9719 -0.3173 0.046 Uiso 1 1 calc R U . . .
C54 C -0.5472(2) 0.1697(4) -0.17996(19) 0.0316(10) Uani 1 1 d . . . . .
H54A H -0.5839 0.2166 -0.1740 0.038 Uiso 1 1 calc R U . . .
H54B H -0.5076 0.2184 -0.1640 0.038 Uiso 1 1 calc R U . . .
C1 C 0.0645(2) -0.5247(4) -0.27084(18) 0.0275(9) Uani 1 1 d . . . . .
H1A H 0.0240 -0.5526 -0.2652 0.041 Uiso 1 1 calc R U . . .
H1B H 0.0986 -0.5286 -0.2358 0.041 Uiso 1 1 calc R U . . .
H1C H 0.0756 -0.5787 -0.2980 0.041 Uiso 1 1 calc R U . . .
C110 C -0.4306(2) -0.8976(5) -0.32519(19) 0.0317(10) Uani 1 1 d . . . . .
H11G H -0.4036 -0.9485 -0.3425 0.038 Uiso 1 1 calc R U . . .
H11H H -0.4714 -0.9426 -0.3291 0.038 Uiso 1 1 calc R U . . .
C56 C -0.6556(3) -0.6468(5) -0.43371(19) 0.0364(11) Uani 1 1 d . . . . .
H56 H -0.6630 -0.5947 -0.4678 0.044 Uiso 1 1 calc R U . . .
C35 C -0.2924(2) -0.6719(5) -0.41395(19) 0.0333(10) Uani 1 1 d . . . . .
H35 H -0.2585 -0.6480 -0.4317 0.040 Uiso 1 1 calc R U . . .
C86 C -0.0150(2) -0.0895(4) -0.06718(18) 0.0315(10) Uani 1 1 d . . . . .
H86 H -0.0072 -0.1378 -0.0320 0.038 Uiso 1 1 calc R U . . .
C13 C 0.0263(2) -0.6284(5) -0.43263(18) 0.0320(10) Uani 1 1 d . . . . .
H13E H 0.0114 -0.5811 -0.4681 0.038 Uiso 1 1 calc R U . . .
C100 C -0.3534(2) -0.0631(5) -0.0856(2) 0.0375(12) Uani 1 1 d . . . . .
H10E H -0.3076 -0.0869 -0.0684 0.045 Uiso 1 1 calc R U . . .
C11 C 0.1174(2) 0.2062(5) -0.1923(2) 0.0362(11) Uani 1 1 d . . . . .
H11E H 0.1587 0.2492 -0.1757 0.043 Uiso 1 1 calc R U . . .
H11F H 0.0823 0.2600 -0.1877 0.043 Uiso 1 1 calc R U . . .
C44 C -0.5168(3) 0.0570(5) -0.5065(2) 0.0386(12) Uani 1 1 d . . . . .
H44A H -0.4926 0.1269 -0.4856 0.058 Uiso 1 1 calc R U . . .
H44B H -0.5610 0.0834 -0.5244 0.058 Uiso 1 1 calc R U . . .
H44C H -0.4967 0.0303 -0.5348 0.058 Uiso 1 1 calc R U . . .
C84 C -0.2086(3) -0.7944(5) 0.0009(2) 0.0441(13) Uani 1 1 d . . . . .
H84A H -0.1700 -0.7785 0.0314 0.066 Uiso 1 1 calc R U . . .
H84B H -0.2005 -0.8639 -0.0215 0.066 Uiso 1 1 calc R U . . .
H84C H -0.2443 -0.8157 0.0157 0.066 Uiso 1 1 calc R U . . .
C66 C -0.8671(2) 0.0412(5) -0.5122(2) 0.0412(12) Uani 1 1 d . . . . .
H66A H -0.8434 0.1136 -0.4932 0.062 Uiso 1 1 calc R U . . .
H66B H -0.9121 0.0642 -0.5289 0.062 Uiso 1 1 calc R U . . .
H66C H -0.8483 0.0131 -0.5410 0.062 Uiso 1 1 calc R U . . .
C15 C 0.0928(3) -0.6778(6) -0.4265(2) 0.0478(13) Uani 1 1 d . . . . .
H15A H 0.1066 -0.7284 -0.3929 0.072 Uiso 1 1 calc R U . . .
H15B H 0.1225 -0.6080 -0.4240 0.072 Uiso 1 1 calc R U . . .
H15C H 0.0925 -0.7291 -0.4587 0.072 Uiso 1 1 calc R U . . .
C14 C -0.0211(3) -0.7271(5) -0.4317(2) 0.0470(14) Uani 1 1 d . . . . .
H14A H -0.0622 -0.6887 -0.4324 0.071 Uiso 1 1 calc R U . . .
H14B H -0.0055 -0.7770 -0.3981 0.071 Uiso 1 1 calc R U . . .
H14C H -0.0270 -0.7809 -0.4642 0.071 Uiso 1 1 calc R U . . .
C132 C -0.8644(3) -0.7619(6) 0.0150(2) 0.0467(14) Uani 1 1 d . . . . .
H13B H -0.8292 -0.7312 0.0459 0.070 Uiso 1 1 calc R U . . .
H13C H -0.8495 -0.8333 -0.0022 0.070 Uiso 1 1 calc R U . . .
H13D H -0.9003 -0.7875 0.0287 0.070 Uiso 1 1 calc R U . . .
C87 C 0.0488(3) -0.0445(6) -0.0740(2) 0.0464(13) Uani 1 1 d . . . . .
H87A H 0.0411 0.0013 -0.1088 0.070 Uiso 1 1 calc R U . . .
H87B H 0.0765 -0.1163 -0.0744 0.070 Uiso 1 1 calc R U . . .
H87C H 0.0697 0.0104 -0.0431 0.070 Uiso 1 1 calc R U . . .
C36 C -0.3566(3) -0.6763(6) -0.4554(2) 0.0465(13) Uani 1 1 d . . . . .
H36A H -0.3673 -0.5937 -0.4720 0.070 Uiso 1 1 calc R U . . .
H36B H -0.3889 -0.7015 -0.4373 0.070 Uiso 1 1 calc R U . . .
H36C H -0.3558 -0.7367 -0.4843 0.070 Uiso 1 1 calc R U . . .
C58 C -0.5950(3) -0.7171(6) -0.4251(2) 0.0549(16) Uani 1 1 d . . . . .
H58A H -0.5870 -0.7668 -0.3913 0.082 Uiso 1 1 calc R U . . .
H58B H -0.5594 -0.6586 -0.4216 0.082 Uiso 1 1 calc R U . . .
H58C H -0.5982 -0.7723 -0.4566 0.082 Uiso 1 1 calc R U . . .
C101 C -0.3575(3) 0.0606(5) -0.1170(2) 0.0429(12) Uani 1 1 d . . . . .
H10F H -0.4026 0.0834 -0.1331 0.064 Uiso 1 1 calc R U . . .
H10G H -0.3366 0.0515 -0.1464 0.064 Uiso 1 1 calc R U . . .
H10H H -0.3357 0.1260 -0.0913 0.064 Uiso 1 1 calc R U . . .
C22 C -0.2143(2) 0.0748(5) -0.5020(2) 0.0437(13) Uani 1 1 d . . . . .
H22A H -0.1896 0.1441 -0.4810 0.066 Uiso 1 1 calc R U . . .
H22B H -0.2598 0.0978 -0.5149 0.066 Uiso 1 1 calc R U . . .
H22C H -0.1986 0.0562 -0.5338 0.066 Uiso 1 1 calc R U . . .
C102 C -0.3880(3) -0.0600(6) -0.0442(2) 0.0500(14) Uani 1 1 d . . . . .
H10I H -0.3886 -0.1435 -0.0287 0.075 Uiso 1 1 calc R U . . .
H10J H -0.4322 -0.0321 -0.0613 0.075 Uiso 1 1 calc R U . . .
H10K H -0.3667 -0.0021 -0.0147 0.075 Uiso 1 1 calc R U . . .
C109 C -0.5122(3) -0.7949(5) 0.0075(2) 0.0410(12) Uani 1 1 d . . . . .
H10L H -0.4759 -0.7625 0.0368 0.062 Uiso 1 1 calc R U . . .
H10M H -0.4976 -0.8634 -0.0116 0.062 Uiso 1 1 calc R U . . .
H10N H -0.5454 -0.8254 0.0236 0.062 Uiso 1 1 calc R U . . .
C57 C -0.7137(3) -0.7286(6) -0.4388(2) 0.0516(15) Uani 1 1 d . . . . .
H57A H -0.7512 -0.6763 -0.4404 0.077 Uiso 1 1 calc R U . . .
H57B H -0.7057 -0.7839 -0.4066 0.077 Uiso 1 1 calc R U . . .
H57C H -0.7220 -0.7787 -0.4725 0.077 Uiso 1 1 calc R U . . .
C37 C -0.2760(3) -0.7952(5) -0.3830(2) 0.0400(11) Uani 1 1 d . . . . .
H37A H -0.3107 -0.8184 -0.3672 0.060 Uiso 1 1 calc R U . . .
H37B H -0.2359 -0.7862 -0.3533 0.060 Uiso 1 1 calc R U . . .
H37C H -0.2709 -0.8602 -0.4087 0.060 Uiso 1 1 calc R U . . .
C117 C -0.7757(2) -0.5856(5) -0.30112(19) 0.0283(10) Uani 1 1 d . . . . .
H11D H -0.7937 -0.5468 -0.3359 0.034 Uiso 1 1 calc R U . . .
C123 C -0.6996(2) -0.0810(5) -0.06783(19) 0.0350(11) Uani 1 1 d . . . . .
H12E H -0.6852 -0.1293 -0.0326 0.042 Uiso 1 1 calc R U . . .
C9 C 0.0948(2) 0.0592(5) -0.2576(2) 0.0320(10) Uani 1 1 d . . . . .
C88 C -0.0606(3) 0.0130(5) -0.0676(2) 0.0465(14) Uani 1 1 d . . . . .
H88A H -0.1011 -0.0216 -0.0643 0.070 Uiso 1 1 calc R U . . .
H88B H -0.0687 0.0594 -0.1024 0.070 Uiso 1 1 calc R U . . .
H88C H -0.0424 0.0692 -0.0365 0.070 Uiso 1 1 calc R U . . .
C125 C -0.6435(3) -0.0134(6) -0.0779(3) 0.0584(17) Uani 1 1 d . . . . .
H12F H -0.6573 0.0304 -0.1134 0.088 Uiso 1 1 calc R U . . .
H12G H -0.6098 -0.0735 -0.0788 0.088 Uiso 1 1 calc R U . . .
H12H H -0.6266 0.0469 -0.0482 0.088 Uiso 1 1 calc R U . . .
C124 C -0.7529(3) 0.0049(6) -0.0656(2) 0.0542(16) Uani 1 1 d . . . . .
H12I H -0.7898 -0.0440 -0.0627 0.081 Uiso 1 1 calc R U . . .
H12J H -0.7653 0.0553 -0.0994 0.081 Uiso 1 1 calc R U . . .
H12K H -0.7385 0.0597 -0.0335 0.081 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O13 C50 1.382(5) . ?
O13 C46 1.382(5) . ?
O21 C68 1.377(5) . ?
O21 C72 1.385(6) . ?
O25 C90 1.371(5) . ?
O25 C94 1.377(5) . ?
O7 C24 1.370(5) . ?
O7 C28 1.388(5) . ?
O31 C116 1.392(6) . ?
O31 C112 1.374(5) . ?
O20 C74 1.370(5) . ?
O20 C77 1.410(7) . ?
O14 C52 1.380(5) . ?
O14 C54 1.434(6) . ?
O16 C55 1.221(5) . ?
C74 C75 1.393(7) . ?
C74 C73 1.361(7) . ?
O17 C55 1.328(5) . ?
O17 C56 1.469(5) . ?
C59 C60 1.397(5) . ?
C59 C49 1.528(5) . ?
C59 C64 1.386(5) . ?
O23 C85 1.328(5) . ?
O23 C86 1.468(5) . ?
C61 H61 0.9500 . ?
C61 C60 1.385(5) . ?
C61 C62 1.393(6) . ?
C24 C23 1.497(6) . ?
C24 C25 1.353(6) . ?
C48 C50 1.379(5) . ?
C48 C49 1.514(5) . ?
C48 C65 1.403(6) . ?
O28 C99 1.218(5) . ?
O1 C2 1.387(5) . ?
O1 C6 1.395(6) . ?
O34 C122 1.215(5) . ?
O19 C75 1.383(6) . ?
O19 C77 1.429(6) . ?
O22 C85 1.211(5) . ?
C52 C51 1.359(6) . ?
C52 C53 1.389(6) . ?
C68 C69 1.346(6) . ?
C68 C67 1.496(6) . ?
C130 H13 0.9500 . ?
C130 C131 1.391(6) . ?
C130 C129 1.389(6) . ?
C90 C89 1.496(6) . ?
C90 C91 1.352(6) . ?
C18 H18 0.9500 . ?
C18 C17 1.392(6) . ?
C18 C19 1.386(6) . ?
C72 C71 1.372(6) . ?
C72 C73 1.415(5) . ?
O5 C12 1.339(5) . ?
O5 C13 1.455(5) . ?
C71 C70 1.526(5) . ?
C71 C76 1.409(6) . ?
C82 H82 0.9500 . ?
C82 C83 1.391(6) . ?
C82 C81 1.388(6) . ?
C60 H60 0.9500 . ?
C96 O26 1.376(5) . ?
C96 C97 1.396(6) . ?
C96 C95 1.363(6) . ?
C50 C51 1.417(5) . ?
C93 C94 1.377(6) . ?
C93 C98 1.406(6) . ?
C93 C92 1.518(5) . ?
C46 C47 1.347(5) . ?
C46 C45 1.487(6) . ?
O8 C30 1.377(5) . ?
O8 C33 1.432(6) . ?
C49 H49 1.0000 . ?
C49 C47 1.512(5) . ?
O26 C110 1.409(6) . ?
C97 O27 1.374(5) . ?
C97 C98 1.370(6) . ?
O36 C129 1.365(5) . ?
O36 C132 1.433(6) . ?
C65 H65 0.9500 . ?
C65 C53 1.360(6) . ?
C99 O29 1.326(5) . ?
C99 C91 1.477(6) . ?
C70 H70 1.0000 . ?
C70 C78 1.534(6) . ?
C70 C69 1.513(6) . ?
C131 H13A 0.9500 . ?
C131 C126 1.397(5) . ?
C47 C55 1.489(5) . ?
C103 C108 1.396(5) . ?
C103 C92 1.543(5) . ?
C103 C104 1.383(5) . ?
C83 H83 0.9500 . ?
C83 C78 1.393(5) . ?
C75 C76 1.366(6) . ?
C94 C95 1.416(6) . ?
O35 C122 1.326(5) . ?
O35 C123 1.467(5) . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C38 C39 1.400(5) . ?
C38 C43 1.380(6) . ?
C38 C26 1.538(5) . ?
O15 C53 1.381(5) . ?
O15 C54 1.426(5) . ?
O18 C62 1.376(5) . ?
O18 C66 1.437(6) . ?
O29 C100 1.466(5) . ?
C28 C27 1.377(6) . ?
C28 C29 1.411(6) . ?
C85 C69 1.487(5) . ?
C30 C29 1.369(7) . ?
C30 C31 1.396(7) . ?
C64 H64 0.9500 . ?
C64 C63 1.388(6) . ?
C108 H10A 0.9500 . ?
C108 C107 1.378(6) . ?
O10 C34 1.224(5) . ?
C126 C114 1.532(5) . ?
C126 C127 1.382(6) . ?
C51 H51 0.9500 . ?
O33 C119 1.382(6) . ?
O33 C121 1.430(6) . ?
C78 C79 1.389(6) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C17 H17 0.9500 . ?
C17 C16 1.398(5) . ?
C116 C115 1.372(6) . ?
C116 C117 1.413(6) . ?
C115 C114 1.519(5) . ?
C115 C120 1.420(6) . ?
C76 H76 0.9500 . ?
C81 O24 1.369(5) . ?
C81 C80 1.381(6) . ?
O12 C41 1.371(5) . ?
O12 C44 1.433(6) . ?
C27 C32 1.405(6) . ?
C27 C26 1.513(5) . ?
O9 C31 1.377(5) . ?
O9 C33 1.419(6) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C107 H10B 0.9500 . ?
C107 C106 1.389(6) . ?
C91 C92 1.501(6) . ?
O27 C110 1.432(6) . ?
C114 H11 1.0000 . ?
C114 C113 1.510(6) . ?
C128 H12 0.9500 . ?
C128 C129 1.390(6) . ?
C128 C127 1.390(6) . ?
C34 O11 1.327(5) . ?
C34 C25 1.477(5) . ?
O11 C35 1.464(5) . ?
C12 O4 1.199(5) . ?
C12 C3 1.486(5) . ?
C98 H98 0.9500 . ?
C16 C4 1.526(5) . ?
C16 C21 1.406(6) . ?
C92 H92 1.0000 . ?
C39 H39 0.9500 . ?
C39 C40 1.380(6) . ?
C104 H10C 0.9500 . ?
C104 C105 1.389(6) . ?
C106 O30 1.378(5) . ?
C106 C105 1.388(6) . ?
O24 C84 1.438(6) . ?
C25 C26 1.498(6) . ?
C118 O32 1.370(5) . ?
C118 C119 1.394(7) . ?
C118 C117 1.370(7) . ?
C63 H63 0.9500 . ?
C63 C62 1.390(6) . ?
O6 C19 1.373(5) . ?
O6 C22 1.436(6) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C5 C4 1.516(5) . ?
C5 C6 1.373(6) . ?
C5 C10 1.421(6) . ?
C41 C40 1.396(6) . ?
C41 C42 1.396(6) . ?
C73 H73 0.9500 . ?
C29 H29 0.9500 . ?
C32 H32 0.9500 . ?
C32 C31 1.358(6) . ?
C79 H79 0.9500 . ?
C79 C80 1.404(6) . ?
C112 C111 1.496(6) . ?
C112 C113 1.344(6) . ?
O2 C8 1.377(5) . ?
O2 C11 1.427(7) . ?
C40 H40 0.9500 . ?
C80 H80 0.9500 . ?
C2 C3 1.349(6) . ?
C2 C1 1.483(7) . ?
C127 H12A 0.9500 . ?
C4 H4 1.0000 . ?
C4 C3 1.515(6) . ?
O32 C121 1.409(7) . ?
C6 C7 1.409(6) . ?
C111 H11A 0.9800 . ?
C111 H11B 0.9800 . ?
C111 H11C 0.9800 . ?
C19 C20 1.384(6) . ?
C43 H43 0.9500 . ?
C43 C42 1.376(6) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
O30 C109 1.436(6) . ?
C120 H12B 0.9500 . ?
C120 C119 1.355(6) . ?
C42 H42 0.9500 . ?
C113 C122 1.481(6) . ?
C95 H95 0.9500 . ?
C7 H7 0.9500 . ?
C7 C8 1.363(7) . ?
C10 H10 0.9500 . ?
C10 C9 1.360(6) . ?
C26 H26 1.0000 . ?
O3 C11 1.432(6) . ?
O3 C9 1.375(6) . ?
C8 C9 1.389(7) . ?
C105 H10D 0.9500 . ?
C20 H20 0.9500 . ?
C20 C21 1.389(6) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C21 H21 0.9500 . ?
C121 H12C 0.9900 . ?
C121 H12D 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C110 H11G 0.9900 . ?
C110 H11H 0.9900 . ?
C56 H56 1.0000 . ?
C56 C58 1.481(8) . ?
C56 C57 1.514(8) . ?
C35 H35 1.0000 . ?
C35 C36 1.487(7) . ?
C35 C37 1.527(7) . ?
C86 H86 1.0000 . ?
C86 C87 1.523(7) . ?
C86 C88 1.481(7) . ?
C13 H13E 1.0000 . ?
C13 C15 1.506(7) . ?
C13 C14 1.485(7) . ?
C100 H10E 1.0000 . ?
C100 C101 1.536(7) . ?
C100 C102 1.453(8) . ?
C11 H11E 0.9900 . ?
C11 H11F 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C132 H13B 0.9800 . ?
C132 H13C 0.9800 . ?
C132 H13D 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C101 H10F 0.9800 . ?
C101 H10G 0.9800 . ?
C101 H10H 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C102 H10I 0.9800 . ?
C102 H10J 0.9800 . ?
C102 H10K 0.9800 . ?
C109 H10L 0.9800 . ?
C109 H10M 0.9800 . ?
C109 H10N 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C117 H11D 0.9500 . ?
C123 H12E 1.0000 . ?
C123 C125 1.504(8) . ?
C123 C124 1.495(7) . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C125 H12F 0.9800 . ?
C125 H12G 0.9800 . ?
C125 H12H 0.9800 . ?
C124 H12I 0.9800 . ?
C124 H12J 0.9800 . ?
C124 H12K 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C46 O13 C50 119.3(3) . . ?
C68 O21 C72 119.1(3) . . ?
C90 O25 C94 119.4(3) . . ?
C24 O7 C28 119.0(3) . . ?
C112 O31 C116 118.9(3) . . ?
C74 O20 C77 105.6(4) . . ?
C52 O14 C54 105.0(3) . . ?
O20 C74 C75 109.4(4) . . ?
C73 C74 O20 128.3(4) . . ?
C73 C74 C75 122.2(4) . . ?
C55 O17 C56 117.2(3) . . ?
C60 C59 C49 121.6(3) . . ?
C64 C59 C60 117.9(3) . . ?
C64 C59 C49 120.5(3) . . ?
C85 O23 C86 116.4(3) . . ?
C60 C61 H61 119.9 . . ?
C60 C61 C62 120.2(4) . . ?
C62 C61 H61 119.9 . . ?
O7 C24 C23 108.0(3) . . ?
C25 C24 O7 122.5(4) . . ?
C25 C24 C23 129.5(4) . . ?
C50 C48 C49 120.6(4) . . ?
C50 C48 C65 119.7(4) . . ?
C65 C48 C49 119.8(4) . . ?
C2 O1 C6 119.4(3) . . ?
C75 O19 C77 104.1(4) . . ?
O14 C52 C53 109.7(4) . . ?
C51 C52 O14 128.2(4) . . ?
C51 C52 C53 122.1(4) . . ?
O21 C68 C67 108.3(4) . . ?
C69 C68 O21 122.1(4) . . ?
C69 C68 C67 129.6(4) . . ?
C131 C130 H13 119.8 . . ?
C129 C130 H13 119.8 . . ?
C129 C130 C131 120.3(4) . . ?
O25 C90 C89 108.7(3) . . ?
C91 C90 O25 122.4(4) . . ?
C91 C90 C89 128.8(4) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 H18 119.3 . . ?
C19 C18 C17 121.3(4) . . ?
O21 C72 C73 114.2(4) . . ?
C71 C72 O21 122.6(4) . . ?
C71 C72 C73 123.2(4) . . ?
C12 O5 C13 116.3(3) . . ?
C72 C71 C70 120.9(4) . . ?
C72 C71 C76 119.6(4) . . ?
C76 C71 C70 119.5(4) . . ?
C83 C82 H82 119.7 . . ?
C81 C82 H82 119.7 . . ?
C81 C82 C83 120.5(4) . . ?
C59 C60 H60 119.6 . . ?
C61 C60 C59 120.9(4) . . ?
C61 C60 H60 119.6 . . ?
O26 C96 C97 108.7(4) . . ?
C95 C96 O26 129.0(4) . . ?
C95 C96 C97 122.2(4) . . ?
O13 C50 C51 114.7(4) . . ?
C48 C50 O13 123.0(4) . . ?
C48 C50 C51 122.4(4) . . ?
C94 C93 C98 119.4(4) . . ?
C94 C93 C92 120.6(4) . . ?
C98 C93 C92 119.9(4) . . ?
O13 C46 C45 108.3(3) . . ?
C47 C46 O13 121.9(4) . . ?
C47 C46 C45 129.7(4) . . ?
C30 O8 C33 105.1(3) . . ?
C59 C49 H49 107.3 . . ?
C48 C49 C59 111.1(3) . . ?
C48 C49 H49 107.3 . . ?
C47 C49 C59 112.4(3) . . ?
C47 C49 C48 111.1(3) . . ?
C47 C49 H49 107.3 . . ?
C96 O26 C110 105.1(3) . . ?
O27 C97 C96 110.6(4) . . ?
C98 C97 C96 121.0(4) . . ?
C98 C97 O27 128.4(4) . . ?
C129 O36 C132 117.1(4) . . ?
C48 C65 H65 121.1 . . ?
C53 C65 C48 117.8(4) . . ?
C53 C65 H65 121.1 . . ?
O28 C99 O29 123.9(4) . . ?
O28 C99 C91 122.8(4) . . ?
O29 C99 C91 113.3(4) . . ?
C71 C70 H70 107.6 . . ?
C71 C70 C78 110.4(3) . . ?
C78 C70 H70 107.6 . . ?
C69 C70 C71 109.9(4) . . ?
C69 C70 H70 107.6 . . ?
C69 C70 C78 113.4(3) . . ?
C130 C131 H13A 119.8 . . ?
C130 C131 C126 120.4(4) . . ?
C126 C131 H13A 119.8 . . ?
C46 C47 C49 123.1(4) . . ?
C46 C47 C55 122.7(4) . . ?
C55 C47 C49 114.0(3) . . ?
C108 C103 C92 121.4(3) . . ?
C104 C103 C108 118.4(4) . . ?
C104 C103 C92 120.1(3) . . ?
C82 C83 H83 119.7 . . ?
C82 C83 C78 120.6(4) . . ?
C78 C83 H83 119.7 . . ?
O19 C75 C74 110.1(4) . . ?
C76 C75 C74 122.0(4) . . ?
C76 C75 O19 128.0(5) . . ?
O25 C94 C95 114.9(4) . . ?
C93 C94 O25 122.6(4) . . ?
C93 C94 C95 122.5(4) . . ?
C122 O35 C123 117.4(3) . . ?
C90 C89 H89A 109.5 . . ?
C90 C89 H89B 109.5 . . ?
C90 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C39 C38 C26 121.4(3) . . ?
C43 C38 C39 118.2(4) . . ?
C43 C38 C26 120.2(3) . . ?
O16 C55 O17 123.7(4) . . ?
O16 C55 C47 120.9(4) . . ?
O17 C55 C47 115.4(3) . . ?
C53 O15 C54 105.2(4) . . ?
C62 O18 C66 116.4(4) . . ?
C99 O29 C100 118.6(4) . . ?
O7 C28 C29 114.4(4) . . ?
C27 C28 O7 122.3(4) . . ?
C27 C28 C29 123.2(4) . . ?
O23 C85 C69 114.1(4) . . ?
O22 C85 O23 123.5(4) . . ?
O22 C85 C69 122.4(4) . . ?
O8 C30 C31 109.7(4) . . ?
C29 C30 O8 128.2(4) . . ?
C29 C30 C31 122.1(4) . . ?
C59 C64 H64 119.0 . . ?
C59 C64 C63 122.0(3) . . ?
C63 C64 H64 119.0 . . ?
C103 C108 H10A 119.6 . . ?
C107 C108 C103 120.8(4) . . ?
C107 C108 H10A 119.6 . . ?
C131 C126 C114 121.3(4) . . ?
C127 C126 C131 118.2(4) . . ?
C127 C126 C114 120.5(4) . . ?
C52 C51 C50 116.1(4) . . ?
C52 C51 H51 122.0 . . ?
C50 C51 H51 122.0 . . ?
C119 O33 C121 105.0(4) . . ?
C83 C78 C70 122.0(4) . . ?
C79 C78 C70 120.0(4) . . ?
C79 C78 C83 118.0(4) . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
C24 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C18 C17 H17 120.0 . . ?
C18 C17 C16 120.1(4) . . ?
C16 C17 H17 120.0 . . ?
O31 C116 C117 114.3(4) . . ?
C115 C116 O31 122.6(4) . . ?
C115 C116 C117 123.1(4) . . ?
C116 C115 C114 120.7(4) . . ?
C116 C115 C120 119.3(4) . . ?
C120 C115 C114 119.9(4) . . ?
C65 C53 C52 122.1(4) . . ?
C65 C53 O15 128.2(4) . . ?
O15 C53 C52 109.7(4) . . ?
C71 C76 H76 121.2 . . ?
C75 C76 C71 117.5(4) . . ?
C75 C76 H76 121.2 . . ?
O24 C81 C82 116.3(4) . . ?
O24 C81 C80 123.8(4) . . ?
C80 C81 C82 119.9(4) . . ?
C41 O12 C44 116.5(4) . . ?
C28 C27 C32 119.1(4) . . ?
C28 C27 C26 120.7(4) . . ?
C32 C27 C26 120.2(4) . . ?
C31 O9 C33 105.4(4) . . ?
C46 C45 H45A 109.5 . . ?
C46 C45 H45B 109.5 . . ?
C46 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C108 C107 H10B 120.0 . . ?
C108 C107 C106 120.0(4) . . ?
C106 C107 H10B 120.0 . . ?
C90 C91 C99 123.5(4) . . ?
C90 C91 C92 122.6(4) . . ?
C99 C91 C92 113.7(4) . . ?
C97 O27 C110 103.4(4) . . ?
C126 C114 H11 107.4 . . ?
C115 C114 C126 110.4(3) . . ?
C115 C114 H11 107.4 . . ?
C113 C114 C126 113.0(3) . . ?
C113 C114 C115 111.0(4) . . ?
C113 C114 H11 107.4 . . ?
C129 C128 H12 120.5 . . ?
C127 C128 H12 120.5 . . ?
C127 C128 C129 118.9(4) . . ?
O10 C34 O11 123.8(4) . . ?
O10 C34 C25 121.6(4) . . ?
O11 C34 C25 114.5(4) . . ?
C34 O11 C35 118.9(3) . . ?
O5 C12 C3 113.7(4) . . ?
O4 C12 O5 123.6(4) . . ?
O4 C12 C3 122.7(4) . . ?
C93 C98 H98 120.7 . . ?
C97 C98 C93 118.6(4) . . ?
C97 C98 H98 120.7 . . ?
C68 C69 C70 123.2(4) . . ?
C68 C69 C85 123.9(4) . . ?
C85 C69 C70 112.8(4) . . ?
C17 C16 C4 122.7(4) . . ?
C17 C16 C21 117.5(4) . . ?
C21 C16 C4 119.6(3) . . ?
C93 C92 C103 109.8(3) . . ?
C93 C92 H92 107.1 . . ?
C103 C92 H92 107.1 . . ?
C91 C92 C93 111.2(3) . . ?
C91 C92 C103 114.1(3) . . ?
C91 C92 H92 107.1 . . ?
C38 C39 H39 119.6 . . ?
C40 C39 C38 120.9(4) . . ?
C40 C39 H39 119.6 . . ?
C103 C104 H10C 119.3 . . ?
C103 C104 C105 121.5(4) . . ?
C105 C104 H10C 119.3 . . ?
O30 C106 C107 116.0(4) . . ?
O30 C106 C105 124.1(4) . . ?
C105 C106 C107 120.0(4) . . ?
C81 O24 C84 117.6(4) . . ?
C24 C25 C34 122.2(4) . . ?
C24 C25 C26 122.5(4) . . ?
C34 C25 C26 115.1(4) . . ?
O32 C118 C119 109.8(4) . . ?
C117 C118 O32 128.5(5) . . ?
C117 C118 C119 121.7(4) . . ?
C64 C63 H63 120.3 . . ?
C64 C63 C62 119.3(4) . . ?
C62 C63 H63 120.3 . . ?
O18 C62 C61 116.0(4) . . ?
O18 C62 C63 124.4(4) . . ?
C63 C62 C61 119.6(4) . . ?
C19 O6 C22 117.3(4) . . ?
C68 C67 H67A 109.5 . . ?
C68 C67 H67B 109.5 . . ?
C68 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C6 C5 C4 120.4(4) . . ?
C6 C5 C10 119.1(4) . . ?
C10 C5 C4 120.5(4) . . ?
O12 C41 C40 115.7(4) . . ?
O12 C41 C42 124.8(4) . . ?
C42 C41 C40 119.5(4) . . ?
C74 C73 C72 115.6(4) . . ?
C74 C73 H73 122.2 . . ?
C72 C73 H73 122.2 . . ?
C28 C29 H29 122.2 . . ?
C30 C29 C28 115.6(4) . . ?
C30 C29 H29 122.2 . . ?
C27 C32 H32 120.8 . . ?
C31 C32 C27 118.4(4) . . ?
C31 C32 H32 120.8 . . ?
C78 C79 H79 119.1 . . ?
C78 C79 C80 121.8(4) . . ?
C80 C79 H79 119.1 . . ?
O31 C112 C111 108.5(3) . . ?
C113 C112 O31 122.8(4) . . ?
C113 C112 C111 128.7(4) . . ?
C8 O2 C11 105.8(4) . . ?
C39 C40 C41 119.9(4) . . ?
C39 C40 H40 120.1 . . ?
C41 C40 H40 120.1 . . ?
C81 C80 C79 119.0(4) . . ?
C81 C80 H80 120.5 . . ?
C79 C80 H80 120.5 . . ?
O1 C2 C1 108.2(4) . . ?
C3 C2 O1 121.1(4) . . ?
C3 C2 C1 130.7(4) . . ?
C130 C129 C128 119.8(4) . . ?
O36 C129 C130 116.1(4) . . ?
O36 C129 C128 124.1(4) . . ?
C126 C127 C128 122.2(4) . . ?
C126 C127 H12A 118.9 . . ?
C128 C127 H12A 118.9 . . ?
O9 C31 C30 109.8(4) . . ?
C32 C31 C30 121.5(4) . . ?
C32 C31 O9 128.7(4) . . ?
C16 C4 H4 107.5 . . ?
C5 C4 C16 110.5(3) . . ?
C5 C4 H4 107.5 . . ?
C3 C4 C16 112.8(3) . . ?
C3 C4 C5 110.8(4) . . ?
C3 C4 H4 107.5 . . ?
C118 O32 C121 106.0(4) . . ?
O1 C6 C7 114.0(4) . . ?
C5 C6 O1 122.5(4) . . ?
C5 C6 C7 123.5(4) . . ?
C112 C111 H11A 109.5 . . ?
C112 C111 H11B 109.5 . . ?
C112 C111 H11C 109.5 . . ?
H11A C111 H11B 109.5 . . ?
H11A C111 H11C 109.5 . . ?
H11B C111 H11C 109.5 . . ?
O6 C19 C18 116.6(4) . . ?
O6 C19 C20 123.8(4) . . ?
C20 C19 C18 119.6(4) . . ?
C38 C43 H43 119.1 . . ?
C42 C43 C38 121.9(4) . . ?
C42 C43 H43 119.1 . . ?
O20 C77 O19 109.8(4) . . ?
O20 C77 H77A 109.7 . . ?
O20 C77 H77B 109.7 . . ?
O19 C77 H77A 109.7 . . ?
O19 C77 H77B 109.7 . . ?
H77A C77 H77B 108.2 . . ?
C106 O30 C109 117.1(4) . . ?
C115 C120 H12B 121.2 . . ?
C119 C120 C115 117.6(4) . . ?
C119 C120 H12B 121.2 . . ?
O33 C119 C118 109.6(4) . . ?
C120 C119 O33 128.0(5) . . ?
C120 C119 C118 122.4(4) . . ?
C41 C42 H42 120.2 . . ?
C43 C42 C41 119.5(4) . . ?
C43 C42 H42 120.2 . . ?
C112 C113 C114 122.5(4) . . ?
C112 C113 C122 124.3(4) . . ?
C122 C113 C114 113.2(4) . . ?
C96 C95 C94 116.4(4) . . ?
C96 C95 H95 121.8 . . ?
C94 C95 H95 121.8 . . ?
C6 C7 H7 122.3 . . ?
C8 C7 C6 115.4(4) . . ?
C8 C7 H7 122.3 . . ?
C5 C10 H10 121.4 . . ?
C9 C10 C5 117.3(5) . . ?
C9 C10 H10 121.4 . . ?
C38 C26 H26 107.1 . . ?
C27 C26 C38 110.1(3) . . ?
C27 C26 H26 107.1 . . ?
C25 C26 C38 113.9(3) . . ?
C25 C26 C27 111.4(3) . . ?
C25 C26 H26 107.1 . . ?
C12 C3 C4 113.0(4) . . ?
C2 C3 C12 123.9(4) . . ?
C2 C3 C4 123.1(4) . . ?
C9 O3 C11 105.4(4) . . ?
O34 C122 O35 123.6(4) . . ?
O34 C122 C113 121.6(4) . . ?
O35 C122 C113 114.8(4) . . ?
O2 C8 C9 109.5(4) . . ?
C7 C8 O2 128.1(5) . . ?
C7 C8 C9 122.4(4) . . ?
C104 C105 H10D 120.4 . . ?
C106 C105 C104 119.2(4) . . ?
C106 C105 H10D 120.4 . . ?
C19 C20 H20 120.5 . . ?
C19 C20 C21 119.1(4) . . ?
C21 C20 H20 120.5 . . ?
O8 C33 H33A 109.8 . . ?
O8 C33 H33B 109.8 . . ?
O9 C33 O8 109.3(4) . . ?
O9 C33 H33A 109.8 . . ?
O9 C33 H33B 109.8 . . ?
H33A C33 H33B 108.3 . . ?
C16 C21 H21 118.9 . . ?
C20 C21 C16 122.3(4) . . ?
C20 C21 H21 118.9 . . ?
O33 C121 H12C 109.7 . . ?
O33 C121 H12D 109.7 . . ?
O32 C121 O33 109.6(4) . . ?
O32 C121 H12C 109.7 . . ?
O32 C121 H12D 109.7 . . ?
H12C C121 H12D 108.2 . . ?
O14 C54 H54A 110.0 . . ?
O14 C54 H54B 110.0 . . ?
O15 C54 O14 108.4(3) . . ?
O15 C54 H54A 110.0 . . ?
O15 C54 H54B 110.0 . . ?
H54A C54 H54B 108.4 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O26 C110 O27 109.5(4) . . ?
O26 C110 H11G 109.8 . . ?
O26 C110 H11H 109.8 . . ?
O27 C110 H11G 109.8 . . ?
O27 C110 H11H 109.8 . . ?
H11G C110 H11H 108.2 . . ?
O17 C56 H56 109.1 . . ?
O17 C56 C58 109.1(4) . . ?
O17 C56 C57 106.4(4) . . ?
C58 C56 H56 109.1 . . ?
C58 C56 C57 113.8(5) . . ?
C57 C56 H56 109.1 . . ?
O11 C35 H35 110.9 . . ?
O11 C35 C36 107.5(4) . . ?
O11 C35 C37 104.9(4) . . ?
C36 C35 H35 110.9 . . ?
C36 C35 C37 111.6(4) . . ?
C37 C35 H35 110.9 . . ?
O23 C86 H86 109.6 . . ?
O23 C86 C87 108.3(4) . . ?
O23 C86 C88 106.5(4) . . ?
C87 C86 H86 109.6 . . ?
C88 C86 H86 109.6 . . ?
C88 C86 C87 113.1(5) . . ?
O5 C13 H13E 109.1 . . ?
O5 C13 C15 109.8(4) . . ?
O5 C13 C14 106.3(4) . . ?
C15 C13 H13E 109.1 . . ?
C14 C13 H13E 109.1 . . ?
C14 C13 C15 113.5(5) . . ?
O29 C100 H10E 110.4 . . ?
O29 C100 C101 104.6(4) . . ?
C101 C100 H10E 110.4 . . ?
C102 C100 O29 108.2(4) . . ?
C102 C100 H10E 110.4 . . ?
C102 C100 C101 112.7(5) . . ?
O2 C11 O3 108.5(4) . . ?
O2 C11 H11E 110.0 . . ?
O2 C11 H11F 110.0 . . ?
O3 C11 H11E 110.0 . . ?
O3 C11 H11F 110.0 . . ?
H11E C11 H11F 108.4 . . ?
O12 C44 H44A 109.5 . . ?
O12 C44 H44B 109.5 . . ?
O12 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O24 C84 H84A 109.5 . . ?
O24 C84 H84B 109.5 . . ?
O24 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
O18 C66 H66A 109.5 . . ?
O18 C66 H66B 109.5 . . ?
O18 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O36 C132 H13B 109.5 . . ?
O36 C132 H13C 109.5 . . ?
O36 C132 H13D 109.5 . . ?
H13B C132 H13C 109.5 . . ?
H13B C132 H13D 109.5 . . ?
H13C C132 H13D 109.5 . . ?
C86 C87 H87A 109.5 . . ?
C86 C87 H87B 109.5 . . ?
C86 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C100 C101 H10F 109.5 . . ?
C100 C101 H10G 109.5 . . ?
C100 C101 H10H 109.5 . . ?
H10F C101 H10G 109.5 . . ?
H10F C101 H10H 109.5 . . ?
H10G C101 H10H 109.5 . . ?
O6 C22 H22A 109.5 . . ?
O6 C22 H22B 109.5 . . ?
O6 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C100 C102 H10I 109.5 . . ?
C100 C102 H10J 109.5 . . ?
C100 C102 H10K 109.5 . . ?
H10I C102 H10J 109.5 . . ?
H10I C102 H10K 109.5 . . ?
H10J C102 H10K 109.5 . . ?
O30 C109 H10L 109.5 . . ?
O30 C109 H10M 109.5 . . ?
O30 C109 H10N 109.5 . . ?
H10L C109 H10M 109.5 . . ?
H10L C109 H10N 109.5 . . ?
H10M C109 H10N 109.5 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C116 C117 H11D 122.1 . . ?
C118 C117 C116 115.8(4) . . ?
C118 C117 H11D 122.1 . . ?
O35 C123 H12E 109.7 . . ?
O35 C123 C125 108.4(4) . . ?
O35 C123 C124 106.7(4) . . ?
C125 C123 H12E 109.7 . . ?
C124 C123 H12E 109.7 . . ?
C124 C123 C125 112.6(5) . . ?
C10 C9 O3 127.8(5) . . ?
C10 C9 C8 122.2(5) . . ?
O3 C9 C8 110.0(4) . . ?
C86 C88 H88A 109.5 . . ?
C86 C88 H88B 109.5 . . ?
C86 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C123 C125 H12F 109.5 . . ?
C123 C125 H12G 109.5 . . ?
C123 C125 H12H 109.5 . . ?
H12F C125 H12G 109.5 . . ?
H12F C125 H12H 109.5 . . ?
H12G C125 H12H 109.5 . . ?
C123 C124 H12I 109.5 . . ?
C123 C124 H12J 109.5 . . ?
C123 C124 H12K 109.5 . . ?
H12I C124 H12J 109.5 . . ?
H12I C124 H12K 109.5 . . ?
H12J C124 H12K 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
O13 C50 C51 C52 178.3(3) . . . . ?
O13 C46 C47 C49 1.0(5) . . . . ?
O13 C46 C47 C55 176.3(3) . . . . ?
O21 C68 C69 C70 -0.9(6) . . . . ?
O21 C68 C69 C85 176.5(3) . . . . ?
O21 C72 C71 C70 4.3(6) . . . . ?
O21 C72 C71 C76 -176.8(4) . . . . ?
O21 C72 C73 C74 177.5(4) . . . . ?
O25 C90 C91 C99 174.4(4) . . . . ?
O25 C90 C91 C92 1.1(6) . . . . ?
O25 C94 C95 C96 178.9(3) . . . . ?
O7 C24 C25 C34 175.2(3) . . . . ?
O7 C24 C25 C26 0.6(6) . . . . ?
O7 C28 C27 C32 -177.6(3) . . . . ?
O7 C28 C27 C26 1.9(6) . . . . ?
O7 C28 C29 C30 178.1(3) . . . . ?
O31 C116 C115 C114 4.1(6) . . . . ?
O31 C116 C115 C120 -178.1(4) . . . . ?
O31 C116 C117 C118 178.9(4) . . . . ?
O31 C112 C113 C114 0.2(6) . . . . ?
O31 C112 C113 C122 177.2(4) . . . . ?
O20 C74 C75 O19 0.4(5) . . . . ?
O20 C74 C75 C76 179.2(4) . . . . ?
O20 C74 C73 C72 -178.4(4) . . . . ?
O14 C52 C51 C50 -176.8(4) . . . . ?
O14 C52 C53 C65 177.4(4) . . . . ?
O14 C52 C53 O15 -0.1(5) . . . . ?
C74 O20 C77 O19 -10.1(5) . . . . ?
C74 C75 C76 C71 -0.5(6) . . . . ?
C59 C49 C47 C46 -117.5(4) . . . . ?
C59 C49 C47 C55 66.9(4) . . . . ?
C59 C64 C63 C62 0.5(6) . . . . ?
O23 C85 C69 C68 23.6(6) . . . . ?
O23 C85 C69 C70 -158.8(3) . . . . ?
C24 O7 C28 C27 8.9(5) . . . . ?
C24 O7 C28 C29 -169.8(3) . . . . ?
C24 C25 C26 C38 -115.9(4) . . . . ?
C24 C25 C26 C27 9.3(5) . . . . ?
C48 C50 C51 C52 -0.3(6) . . . . ?
C48 C49 C47 C46 7.7(5) . . . . ?
C48 C49 C47 C55 -167.9(3) . . . . ?
C48 C65 C53 C52 0.1(6) . . . . ?
C48 C65 C53 O15 177.2(4) . . . . ?
O28 C99 O29 C100 5.5(7) . . . . ?
O28 C99 C91 C90 -154.6(4) . . . . ?
O28 C99 C91 C92 19.2(6) . . . . ?
O1 C2 C3 C12 176.9(3) . . . . ?
O1 C2 C3 C4 -1.5(6) . . . . ?
O1 C6 C7 C8 178.7(4) . . . . ?
O19 C75 C76 C71 178.0(4) . . . . ?
O22 C85 C69 C68 -158.3(4) . . . . ?
O22 C85 C69 C70 19.3(6) . . . . ?
C52 O14 C54 O15 -13.3(5) . . . . ?
C68 O21 C72 C71 8.9(6) . . . . ?
C68 O21 C72 C73 -168.8(3) . . . . ?
C130 C131 C126 C114 176.7(4) . . . . ?
C130 C131 C126 C127 -1.9(6) . . . . ?
C90 O25 C94 C93 9.2(5) . . . . ?
C90 O25 C94 C95 -168.9(3) . . . . ?
C90 C91 C92 C93 7.6(5) . . . . ?
C90 C91 C92 C103 -117.3(4) . . . . ?
C18 C17 C16 C4 174.2(4) . . . . ?
C18 C17 C16 C21 -1.2(6) . . . . ?
C18 C19 C20 C21 -2.6(6) . . . . ?
C72 O21 C68 C69 -10.6(5) . . . . ?
C72 O21 C68 C67 167.6(3) . . . . ?
C72 C71 C70 C78 111.9(4) . . . . ?
C72 C71 C70 C69 -13.9(5) . . . . ?
C72 C71 C76 C75 -0.3(6) . . . . ?
O5 C12 C3 C2 24.0(6) . . . . ?
O5 C12 C3 C4 -157.5(3) . . . . ?
C71 C72 C73 C74 -0.2(6) . . . . ?
C71 C70 C78 C83 -86.8(5) . . . . ?
C71 C70 C78 C79 89.8(4) . . . . ?
C71 C70 C69 C68 12.5(5) . . . . ?
C71 C70 C69 C85 -165.2(3) . . . . ?
C82 C83 C78 C70 174.7(4) . . . . ?
C82 C83 C78 C79 -2.0(6) . . . . ?
C82 C81 O24 C84 177.2(4) . . . . ?
C82 C81 C80 C79 -2.4(6) . . . . ?
C60 C59 C49 C48 -83.1(4) . . . . ?
C60 C59 C49 C47 42.0(5) . . . . ?
C60 C59 C64 C63 1.9(6) . . . . ?
C60 C61 C62 O18 -178.3(4) . . . . ?
C60 C61 C62 C63 3.0(6) . . . . ?
C96 O26 C110 O27 -16.5(5) . . . . ?
C96 C97 O27 C110 -9.8(5) . . . . ?
C96 C97 C98 C93 -0.2(6) . . . . ?
C50 O13 C46 C47 -9.2(5) . . . . ?
C50 O13 C46 C45 168.4(3) . . . . ?
C50 C48 C49 C59 116.9(4) . . . . ?
C50 C48 C49 C47 -9.0(5) . . . . ?
C50 C48 C65 C53 0.0(5) . . . . ?
C93 C94 C95 C96 0.8(6) . . . . ?
C46 O13 C50 C48 7.7(5) . . . . ?
C46 O13 C50 C51 -170.9(3) . . . . ?
C46 C47 C55 O16 -149.2(4) . . . . ?
C46 C47 C55 O17 34.5(5) . . . . ?
O8 C30 C29 C28 -178.4(4) . . . . ?
O8 C30 C31 O9 0.1(5) . . . . ?
O8 C30 C31 C32 179.2(4) . . . . ?
C49 C59 C60 C61 175.4(3) . . . . ?
C49 C59 C64 C63 -175.4(4) . . . . ?
C49 C48 C50 O13 1.9(5) . . . . ?
C49 C48 C50 C51 -179.7(3) . . . . ?
C49 C48 C65 C53 179.7(3) . . . . ?
C49 C47 C55 O16 26.4(5) . . . . ?
C49 C47 C55 O17 -149.9(3) . . . . ?
O26 C96 C97 O27 -0.1(5) . . . . ?
O26 C96 C97 C98 177.0(4) . . . . ?
O26 C96 C95 C94 -176.6(4) . . . . ?
C97 C96 O26 C110 10.1(5) . . . . ?
C97 C96 C95 C94 -0.4(6) . . . . ?
C97 O27 C110 O26 16.2(5) . . . . ?
C65 C48 C50 O13 -178.3(3) . . . . ?
C65 C48 C50 C51 0.1(6) . . . . ?
C65 C48 C49 C59 -62.9(4) . . . . ?
C65 C48 C49 C47 171.3(3) . . . . ?
C99 O29 C100 C101 146.9(4) . . . . ?
C99 O29 C100 C102 -92.8(5) . . . . ?
C99 C91 C92 C93 -166.2(3) . . . . ?
C99 C91 C92 C103 68.9(4) . . . . ?
C70 C71 C76 C75 178.6(4) . . . . ?
C70 C78 C79 C80 -172.7(4) . . . . ?
C131 C130 C129 O36 -177.2(4) . . . . ?
C131 C130 C129 C128 3.6(6) . . . . ?
C131 C126 C114 C115 -86.1(5) . . . . ?
C131 C126 C114 C113 38.9(5) . . . . ?
C131 C126 C127 C128 2.4(6) . . . . ?
C103 C108 C107 C106 -2.3(6) . . . . ?
C103 C104 C105 C106 -1.4(6) . . . . ?
C83 C82 C81 O24 -175.4(4) . . . . ?
C83 C82 C81 C80 4.5(6) . . . . ?
C83 C78 C79 C80 4.1(6) . . . . ?
C75 C74 C73 C72 -0.7(6) . . . . ?
C75 O19 C77 O20 10.2(5) . . . . ?
C94 O25 C90 C89 167.7(3) . . . . ?
C94 O25 C90 C91 -10.0(5) . . . . ?
C94 C93 C98 C97 0.6(6) . . . . ?
C94 C93 C92 C103 119.1(4) . . . . ?
C94 C93 C92 C91 -8.2(5) . . . . ?
C89 C90 C91 C99 -2.8(6) . . . . ?
C89 C90 C91 C92 -176.1(4) . . . . ?
C38 C39 C40 C41 -1.3(6) . . . . ?
C38 C43 C42 C41 -1.9(6) . . . . ?
C55 O17 C56 C58 84.4(5) . . . . ?
C55 O17 C56 C57 -152.4(4) . . . . ?
O29 C99 C91 C90 24.7(6) . . . . ?
O29 C99 C91 C92 -161.6(4) . . . . ?
C28 O7 C24 C23 167.5(3) . . . . ?
C28 O7 C24 C25 -10.3(5) . . . . ?
C28 C27 C32 C31 -0.5(6) . . . . ?
C28 C27 C26 C38 116.9(4) . . . . ?
C28 C27 C26 C25 -10.3(5) . . . . ?
C85 O23 C86 C87 82.1(5) . . . . ?
C85 O23 C86 C88 -155.9(4) . . . . ?
C30 O8 C33 O9 -8.5(5) . . . . ?
C64 C59 C60 C61 -1.9(6) . . . . ?
C64 C59 C49 C48 94.1(4) . . . . ?
C64 C59 C49 C47 -140.7(4) . . . . ?
C64 C63 C62 C61 -3.0(6) . . . . ?
C64 C63 C62 O18 178.4(4) . . . . ?
C108 C103 C92 C93 -80.9(4) . . . . ?
C108 C103 C92 C91 44.7(5) . . . . ?
C108 C103 C104 C105 3.7(6) . . . . ?
C108 C107 C106 O30 -175.7(4) . . . . ?
C108 C107 C106 C105 4.6(6) . . . . ?
O10 C34 O11 C35 6.3(7) . . . . ?
O10 C34 C25 C24 -156.8(4) . . . . ?
O10 C34 C25 C26 18.2(6) . . . . ?
C126 C114 C113 C112 -114.6(4) . . . . ?
C126 C114 C113 C122 68.0(4) . . . . ?
C51 C52 C53 C65 -0.4(6) . . . . ?
C51 C52 C53 O15 -177.9(4) . . . . ?
C78 C70 C69 C68 -111.6(4) . . . . ?
C78 C70 C69 C85 70.7(4) . . . . ?
C78 C79 C80 C81 -1.9(6) . . . . ?
C23 C24 C25 C34 -2.0(6) . . . . ?
C23 C24 C25 C26 -176.6(4) . . . . ?
C17 C18 C19 O6 -175.9(4) . . . . ?
C17 C18 C19 C20 4.6(6) . . . . ?
C17 C16 C4 C5 -88.9(5) . . . . ?
C17 C16 C4 C3 35.8(5) . . . . ?
C17 C16 C21 C20 3.2(6) . . . . ?
C116 O31 C112 C111 168.5(3) . . . . ?
C116 O31 C112 C113 -9.4(5) . . . . ?
C116 C115 C114 C126 114.2(4) . . . . ?
C116 C115 C114 C113 -11.9(5) . . . . ?
C116 C115 C120 C119 0.0(6) . . . . ?
C115 C116 C117 C118 0.2(6) . . . . ?
C115 C114 C113 C112 10.0(5) . . . . ?
C115 C114 C113 C122 -167.3(3) . . . . ?
C115 C120 C119 O33 179.5(4) . . . . ?
C115 C120 C119 C118 -1.4(6) . . . . ?
C53 C52 C51 C50 0.4(6) . . . . ?
C53 O15 C54 O14 13.2(5) . . . . ?
C76 C71 C70 C78 -67.0(5) . . . . ?
C76 C71 C70 C69 167.2(3) . . . . ?
C81 C82 C83 C78 -2.2(6) . . . . ?
O12 C41 C40 C39 -176.4(4) . . . . ?
O12 C41 C42 C43 177.9(4) . . . . ?
C27 C28 C29 C30 -0.6(6) . . . . ?
C27 C32 C31 C30 -0.3(6) . . . . ?
C27 C32 C31 O9 178.6(4) . . . . ?
C45 C46 C47 C49 -176.0(4) . . . . ?
C45 C46 C47 C55 -0.7(6) . . . . ?
C107 C106 O30 C109 179.8(4) . . . . ?
C107 C106 C105 C104 -2.7(6) . . . . ?
C91 C99 O29 C100 -173.7(4) . . . . ?
O27 C97 C98 C93 176.3(4) . . . . ?
C114 C126 C127 C128 -176.1(4) . . . . ?
C114 C115 C120 C119 177.8(4) . . . . ?
C114 C113 C122 O34 26.3(6) . . . . ?
C114 C113 C122 O35 -150.0(4) . . . . ?
C34 O11 C35 C36 -94.1(5) . . . . ?
C34 O11 C35 C37 147.0(4) . . . . ?
C34 C25 C26 C38 69.1(4) . . . . ?
C34 C25 C26 C27 -165.7(3) . . . . ?
O11 C34 C25 C24 24.2(6) . . . . ?
O11 C34 C25 C26 -160.8(4) . . . . ?
C12 O5 C13 C15 82.6(5) . . . . ?
C12 O5 C13 C14 -154.3(4) . . . . ?
C98 C93 C94 O25 -178.9(3) . . . . ?
C98 C93 C94 C95 -0.9(6) . . . . ?
C98 C93 C92 C103 -61.7(4) . . . . ?
C98 C93 C92 C91 171.0(3) . . . . ?
C98 C97 O27 C110 173.5(4) . . . . ?
C69 C70 C78 C83 37.0(5) . . . . ?
C69 C70 C78 C79 -146.4(4) . . . . ?
C16 C4 C3 C12 71.3(4) . . . . ?
C16 C4 C3 C2 -110.2(4) . . . . ?
C92 C93 C94 O25 0.4(6) . . . . ?
C92 C93 C94 C95 178.3(4) . . . . ?
C92 C93 C98 C97 -178.7(3) . . . . ?
C92 C103 C108 C107 173.3(4) . . . . ?
C92 C103 C104 C105 -171.5(4) . . . . ?
C39 C38 C43 C42 4.2(6) . . . . ?
C39 C38 C26 C27 -83.6(4) . . . . ?
C39 C38 C26 C25 42.3(5) . . . . ?
C104 C103 C108 C107 -1.8(6) . . . . ?
C104 C103 C92 C93 94.1(4) . . . . ?
C104 C103 C92 C91 -140.2(4) . . . . ?
O24 C81 C80 C79 177.4(4) . . . . ?
C25 C34 O11 C35 -174.7(4) . . . . ?
C118 O32 C121 O33 -1.7(5) . . . . ?
C62 C61 C60 C59 -0.5(6) . . . . ?
O6 C19 C20 C21 177.9(4) . . . . ?
C67 C68 C69 C70 -178.8(4) . . . . ?
C67 C68 C69 C85 -1.4(6) . . . . ?
C5 C4 C3 C12 -164.2(3) . . . . ?
C5 C4 C3 C2 14.4(5) . . . . ?
C5 C6 C7 C8 -0.9(6) . . . . ?
C5 C10 C9 O3 180.0(4) . . . . ?
C5 C10 C9 C8 0.7(6) . . . . ?
C73 C74 C75 O19 -177.7(4) . . . . ?
C73 C74 C75 C76 1.1(7) . . . . ?
C73 C72 C71 C70 -178.3(4) . . . . ?
C73 C72 C71 C76 0.6(6) . . . . ?
C29 C28 C27 C32 1.0(6) . . . . ?
C29 C28 C27 C26 -179.5(3) . . . . ?
C29 C30 C31 O9 -178.4(4) . . . . ?
C29 C30 C31 C32 0.7(6) . . . . ?
C32 C27 C26 C38 -63.5(4) . . . . ?
C32 C27 C26 C25 169.2(3) . . . . ?
C112 O31 C116 C115 7.2(6) . . . . ?
C112 O31 C116 C117 -171.6(3) . . . . ?
C112 C113 C122 O34 -150.9(4) . . . . ?
C112 C113 C122 O35 32.7(6) . . . . ?
O2 C8 C9 C10 180.0(4) . . . . ?
O2 C8 C9 O3 0.5(5) . . . . ?
C40 C41 C42 C43 -2.1(6) . . . . ?
C80 C81 O24 C84 -2.7(6) . . . . ?
C2 O1 C6 C5 10.4(6) . . . . ?
C2 O1 C6 C7 -169.2(3) . . . . ?
C129 C130 C131 C126 -1.1(6) . . . . ?
C129 C128 C127 C126 0.0(7) . . . . ?
C127 C126 C114 C115 92.5(4) . . . . ?
C127 C126 C114 C113 -142.6(4) . . . . ?
C127 C128 C129 C130 -3.1(6) . . . . ?
C127 C128 C129 O36 177.8(4) . . . . ?
C31 C30 C29 C28 -0.3(6) . . . . ?
C31 O9 C33 O8 8.5(5) . . . . ?
C4 C16 C21 C20 -172.4(4) . . . . ?
C4 C5 C6 O1 4.2(6) . . . . ?
C4 C5 C6 C7 -176.3(4) . . . . ?
C4 C5 C10 C9 176.5(4) . . . . ?
O4 C12 C3 C2 -158.3(4) . . . . ?
O4 C12 C3 C4 20.2(6) . . . . ?
O32 C118 C119 O33 0.1(5) . . . . ?
O32 C118 C119 C120 -179.2(4) . . . . ?
O32 C118 C117 C116 -179.9(4) . . . . ?
C6 O1 C2 C3 -11.7(5) . . . . ?
C6 O1 C2 C1 166.5(3) . . . . ?
C6 C5 C4 C16 110.5(4) . . . . ?
C6 C5 C4 C3 -15.4(5) . . . . ?
C6 C5 C10 C9 -2.4(6) . . . . ?
C6 C7 C8 O2 -179.6(4) . . . . ?
C6 C7 C8 C9 -1.0(6) . . . . ?
C111 C112 C113 C114 -177.3(4) . . . . ?
C111 C112 C113 C122 -0.3(6) . . . . ?
C19 C18 C17 C16 -2.6(6) . . . . ?
C19 C20 C21 C16 -1.3(6) . . . . ?
C43 C38 C39 C40 -2.6(6) . . . . ?
C43 C38 C26 C27 92.0(4) . . . . ?
C43 C38 C26 C25 -142.1(4) . . . . ?
C77 O20 C74 C75 5.9(5) . . . . ?
C77 O20 C74 C73 -176.1(4) . . . . ?
C77 O19 C75 C74 -6.4(5) . . . . ?
C77 O19 C75 C76 174.9(5) . . . . ?
O30 C106 C105 C104 177.5(4) . . . . ?
C120 C115 C114 C126 -63.6(5) . . . . ?
C120 C115 C114 C113 170.3(3) . . . . ?
C119 O33 C121 O32 1.8(5) . . . . ?
C119 C118 O32 C121 1.0(5) . . . . ?
C119 C118 C117 C116 -1.6(6) . . . . ?
C42 C41 C40 C39 3.7(6) . . . . ?
C95 C96 O26 C110 -173.3(4) . . . . ?
C95 C96 C97 O27 -177.0(4) . . . . ?
C95 C96 C97 C98 0.1(6) . . . . ?
C7 C8 C9 C10 1.1(7) . . . . ?
C7 C8 C9 O3 -178.3(4) . . . . ?
C10 C5 C4 C16 -68.4(5) . . . . ?
C10 C5 C4 C3 165.7(3) . . . . ?
C10 C5 C6 O1 -176.9(3) . . . . ?
C10 C5 C6 C7 2.6(6) . . . . ?
C26 C38 C39 C40 173.1(4) . . . . ?
C26 C38 C43 C42 -171.6(4) . . . . ?
C26 C27 C32 C31 180.0(4) . . . . ?
C122 O35 C123 C125 83.7(5) . . . . ?
C122 O35 C123 C124 -154.8(4) . . . . ?
C8 O2 C11 O3 -8.1(5) . . . . ?
C105 C106 O30 C109 -0.4(6) . . . . ?
C33 O8 C30 C29 -176.5(4) . . . . ?
C33 O8 C30 C31 5.1(4) . . . . ?
C33 O9 C31 C30 -5.3(5) . . . . ?
C33 O9 C31 C32 175.7(4) . . . . ?
C21 C16 C4 C5 86.4(4) . . . . ?
C21 C16 C4 C3 -148.9(4) . . . . ?
C121 O33 C119 C118 -1.2(5) . . . . ?
C121 O33 C119 C120 178.1(5) . . . . ?
C54 O14 C52 C51 -174.2(4) . . . . ?
C54 O14 C52 C53 8.3(5) . . . . ?
C54 O15 C53 C52 -8.1(5) . . . . ?
C54 O15 C53 C65 174.6(4) . . . . ?
C1 C2 C3 C12 -0.8(7) . . . . ?
C1 C2 C3 C4 -179.2(4) . . . . ?
C56 O17 C55 O16 5.3(6) . . . . ?
C56 O17 C55 C47 -178.5(4) . . . . ?
C86 O23 C85 O22 4.4(6) . . . . ?
C86 O23 C85 C69 -177.4(4) . . . . ?
C13 O5 C12 O4 5.5(6) . . . . ?
C13 O5 C12 C3 -176.8(3) . . . . ?
C11 O2 C8 C7 -176.5(5) . . . . ?
C11 O2 C8 C9 4.7(5) . . . . ?
C11 O3 C9 C10 175.1(4) . . . . ?
C11 O3 C9 C8 -5.5(5) . . . . ?
C44 O12 C41 C40 178.6(4) . . . . ?
C44 O12 C41 C42 -1.4(6) . . . . ?
C66 O18 C62 C61 178.1(4) . . . . ?
C66 O18 C62 C63 -3.2(6) . . . . ?
C132 O36 C129 C130 179.7(4) . . . . ?
C132 O36 C129 C128 -1.2(7) . . . . ?
C22 O6 C19 C18 178.9(4) . . . . ?
C22 O6 C19 C20 -1.5(6) . . . . ?
C117 C116 C115 C114 -177.2(4) . . . . ?
C117 C116 C115 C120 0.6(6) . . . . ?
C117 C118 O32 C121 179.5(5) . . . . ?
C117 C118 C119 O33 -178.5(4) . . . . ?
C117 C118 C119 C120 2.2(7) . . . . ?
C123 O35 C122 O34 6.4(6) . . . . ?
C123 O35 C122 C113 -177.4(4) . . . . ?
C9 O3 C11 O2 8.4(5) . . . . ?

_shelx_estimated_absorpt_T_max   0.938
_shelx_estimated_absorpt_T_min   0.765
_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.
;
