# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# 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_20190118
_database_code_depnum_ccdc_archive 'CCDC 1921049'
loop_
_audit_author_name
_audit_author_address
'Xiao-Chao Yang'
;Zhengzhou University
China
;
_audit_update_record             
;
2019-06-10 deposited with the CCDC.	2020-05-04 downloaded from the CCDC.
;
_audit_creation_date             2019-01-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H17 Cl O4'
_chemical_formula_sum            'C25 H17 Cl O4'
_chemical_formula_weight         416.83
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         C28H31ON6Cl1
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'
Cl Cl 0.3639 0.7018 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 1 2 1'
_space_group_name_Hall           'C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   17.9619(4)
_cell_length_b                   9.8922(2)
_cell_length_c                   22.6104(5)
_cell_angle_alpha                90
_cell_angle_beta                 96.832(2)
_cell_angle_gamma                90
_cell_volume                     3988.97(15)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    8045
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.9200
_cell_measurement_theta_min      4.9400
_shelx_estimated_absorpt_T_max   0.829
_shelx_estimated_absorpt_T_min   0.733
_exptl_absorpt_coefficient_mu    1.948
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.26821
_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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            17206
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.075
_diffrn_reflns_theta_max         67.075
_diffrn_reflns_theta_min         4.960
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2312
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   42.00   68.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000    0.0000 -150.0000 26

#__ type_ start__ end____ width___ exp.time_
  2 omega  -99.00  -55.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  178.0000  -60.0000 44

#__ type_ start__ end____ width___ exp.time_
  3 omega  -31.00    2.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  -77.0000  120.0000 33

#__ type_ start__ end____ width___ exp.time_
  4 omega   -3.00   41.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  -99.0000  -90.0000 44

#__ type_ start__ end____ width___ exp.time_
  5 omega   25.00   63.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  -77.0000  120.0000 38

#__ type_ start__ end____ width___ exp.time_
  6 omega   58.00  109.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  178.0000 -150.0000 51

#__ type_ start__ end____ width___ exp.time_
  7 omega   43.00   84.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734   37.0000  -60.0000 41

#__ type_ start__ end____ width___ exp.time_
  8 omega   72.00  104.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  178.0000   90.0000 32

#__ type_ start__ end____ width___ exp.time_
  9 omega   59.00  103.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  178.0000  120.0000 44

#__ type_ start__ end____ width___ exp.time_
 10 omega  -34.00   10.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  -19.0000  -90.0000 44

#__ type_ start__ end____ width___ exp.time_
 11 omega   57.00   93.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  178.0000   60.0000 36

#__ type_ start__ end____ width___ exp.time_
 12 omega   43.00   85.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734   37.0000   60.0000 42

#__ type_ start__ end____ width___ exp.time_
 13 omega   -3.00   77.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  -99.0000 -120.0000 80

#__ type_ start__ end____ width___ exp.time_
 14 omega  145.00  178.00   1.0000    9.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   15.0000  150.0000 33

#__ type_ start__ end____ width___ exp.time_
 15 omega   66.00  125.00   1.0000    9.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   15.0000  150.0000 59

#__ type_ start__ end____ width___ exp.time_
 16 omega   87.00  133.00   1.0000    9.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000   90.0000 46

#__ type_ start__ end____ width___ exp.time_
 17 omega   45.00   80.00   1.0000    9.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000   90.0000 35

#__ type_ start__ end____ width___ exp.time_
 18 omega   50.00   91.00   1.0000    9.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -150.0000 41

#__ type_ start__ end____ width___ exp.time_
 19 omega   48.00   74.00   1.0000    9.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
 20 omega   44.00   97.00   1.0000    9.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  -90.0000 53

#__ type_ start__ end____ width___ exp.time_
 21 omega   52.00  119.00   1.0000    9.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -61.0000  -30.0000 67

#__ type_ start__ end____ width___ exp.time_
 22 omega  100.00  147.00   1.0000    9.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000  150.0000 47

#__ type_ start__ end____ width___ exp.time_
 23 omega   48.00   75.00   1.0000    9.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  120.0000 27

#__ type_ start__ end____ width___ exp.time_
 24 omega   37.00   62.00   1.0000    9.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -180.0000 25

#__ type_ start__ end____ width___ exp.time_
 25 omega   88.00  177.00   1.0000    9.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   30.0000 89

#__ type_ start__ end____ width___ exp.time_
 26 omega  -82.00  -56.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  178.0000    0.0000 26

#__ type_ start__ end____ width___ exp.time_
 27 omega  -64.00  -34.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  -57.0000 -150.0000 30

#__ type_ start__ end____ width___ exp.time_
 28 omega   72.00  102.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734   57.0000  -30.0000 30

#__ type_ start__ end____ width___ exp.time_
 29 omega   77.00  103.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  178.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
 30 omega   30.00   56.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734   77.0000 -150.0000 26

#__ type_ start__ end____ width___ exp.time_
 31 omega    0.00   26.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  -57.0000    0.0000 26

#__ type_ start__ end____ width___ exp.time_
 32 omega   18.00   50.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734   57.0000  -30.0000 32

#__ type_ start__ end____ width___ exp.time_
 33 omega   16.00   62.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734   37.0000 -120.0000 46

#__ type_ start__ end____ width___ exp.time_
 34 omega   11.00   37.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734   76.0000   87.0000 26

#__ type_ start__ end____ width___ exp.time_
 35 omega   21.00   55.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  -37.0000   60.0000 34

#__ type_ start__ end____ width___ exp.time_
 36 omega    7.00  103.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734   19.0000  -90.0000 96

#__ type_ start__ end____ width___ exp.time_
 37 omega   43.00   94.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734   76.0000   87.0000 51

#__ type_ start__ end____ width___ exp.time_
 38 omega   83.00  109.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  178.0000   60.0000 26

#__ type_ start__ end____ width___ exp.time_
 39 omega   -8.00   18.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  107.0000  174.0795 26

#__ type_ start__ end____ width___ exp.time_
 40 omega   56.00   82.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
 41 omega   79.00  106.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000 -180.0000 27

#__ type_ start__ end____ width___ exp.time_
 42 omega   82.00  108.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000 -150.0000 26

#__ type_ start__ end____ width___ exp.time_
 43 omega   72.00  105.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -112.0000   74.0000 33

#__ type_ start__ end____ width___ exp.time_
 44 omega   52.00   99.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000  -30.0000 47

#__ type_ start__ end____ width___ exp.time_
 45 omega   90.00  116.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000 -150.0000 26

#__ type_ start__ end____ width___ exp.time_
 46 omega  114.00  149.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000   90.0000 35

#__ type_ start__ end____ width___ exp.time_
 47 omega   42.00   68.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -120.0000 26

#__ type_ start__ end____ width___ exp.time_
 48 omega   64.00   99.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   15.0000 -150.0000 35

#__ type_ start__ end____ width___ exp.time_
 49 omega  118.00  175.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000 -150.0000 57

#__ type_ start__ end____ width___ exp.time_
 50 omega   79.00  104.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -180.0000 25

#__ type_ start__ end____ width___ exp.time_
 51 omega  138.00  164.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
 52 omega   84.00  129.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000 -120.0000 45

#__ type_ start__ end____ width___ exp.time_
 53 omega   54.00  112.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  -60.0000 58

#__ type_ start__ end____ width___ exp.time_
 54 omega   80.00  132.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -120.0000 52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0394166000
_diffrn_orient_matrix_UB_12      -0.1186777000
_diffrn_orient_matrix_UB_13      -0.0350594000
_diffrn_orient_matrix_UB_21      -0.0287807000
_diffrn_orient_matrix_UB_22      -0.0517832000
_diffrn_orient_matrix_UB_23      0.0573675000
_diffrn_orient_matrix_UB_31      -0.0712595000
_diffrn_orient_matrix_UB_32      0.0866098000
_diffrn_orient_matrix_UB_33      -0.0137012000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.880
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                6622
_reflns_number_total             7132
_reflns_odcompleteness_completeness 99.95
_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    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.238
_refine_diff_density_min         -0.208
_refine_diff_density_rms         0.041
_refine_ls_abs_structure_details 
;
 Flack x determined using 2793 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.007(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         7132
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0392
_refine_ls_restrained_S_all      1.035
_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)+(0.0652P)²+0.6251P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1060
_refine_ls_wR_factor_ref         0.1099
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C17(H17), C17'(H17')
2.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C18(H18C,H18D), C3'(H3'A,H3'B), C18'(H18A,H18B)
2.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9), C12(H12), C13(H13), C14(H14), C15(H15),
 C21(H21), C22(H22), C24(H24), C25(H25), C6'(H6'), C7'(H7'), C8'(H8'), C9'(H9'),
  C12'(H12'), C13'(H13'), C14'(H14'), C15'(H15'), C21'(H21'), C22'(H22'),
 C24'(H24'), C25'(H25')
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
C1 C 0.43586(17) 0.7751(3) 0.42372(14) 0.0418(7) Uani 1 1 d . . . . .
C2 C 0.36249(16) 0.8388(3) 0.44010(13) 0.0381(6) Uani 1 1 d . . . . .
C3 C 0.38202(16) 0.9890(3) 0.45242(14) 0.0421(7) Uani 1 1 d . . . . .
H3A H 0.3422 1.0475 0.4345 0.050 Uiso 1 1 calc R . . . .
H3B H 0.3904 1.0068 0.4949 0.050 Uiso 1 1 calc R . . . .
C4 C 0.45300(16) 1.0097(3) 0.42395(13) 0.0429(7) Uani 1 1 d . . . . .
C5 C 0.48399(17) 0.8876(4) 0.40929(14) 0.0432(7) Uani 1 1 d . . . . .
C6 C 0.55048(18) 0.8820(4) 0.38312(17) 0.0546(8) Uani 1 1 d . . . . .
H6 H 0.5715 0.7997 0.3742 0.065 Uiso 1 1 calc R . . . .
C7 C 0.5836(2) 1.0018(5) 0.37109(19) 0.0676(11) Uani 1 1 d . . . . .
H7 H 0.6274 1.0009 0.3528 0.081 Uiso 1 1 calc R . . . .
C8 C 0.5530(2) 1.1252(5) 0.3857(2) 0.0662(11) Uani 1 1 d . . . . .
H8 H 0.5767 1.2053 0.3773 0.079 Uiso 1 1 calc R . . . .
C9 C 0.4876(2) 1.1299(4) 0.41270(17) 0.0551(8) Uani 1 1 d . . . . .
H9 H 0.4676 1.2121 0.4230 0.066 Uiso 1 1 calc R . . . .
C10 C 0.27829(18) 0.7873(3) 0.51265(14) 0.0443(7) Uani 1 1 d . . . . .
C11 C 0.21942(16) 0.8558(3) 0.47229(15) 0.0420(7) Uani 1 1 d . . . . .
C12 C 0.15448(19) 0.9011(4) 0.49436(18) 0.0537(8) Uani 1 1 d . . . . .
H12 H 0.1484 0.8878 0.5342 0.064 Uiso 1 1 calc R . . . .
C13 C 0.09944(19) 0.9653(4) 0.4572(2) 0.0624(10) Uani 1 1 d . . . . .
H13 H 0.0563 0.9960 0.4720 0.075 Uiso 1 1 calc R . . . .
C14 C 0.1081(2) 0.9840(4) 0.3982(2) 0.0610(10) Uani 1 1 d . . . . .
H14 H 0.0706 1.0271 0.3732 0.073 Uiso 1 1 calc R . . . .
C15 C 0.17179(18) 0.9397(4) 0.37561(17) 0.0514(8) Uani 1 1 d . . . . .
H15 H 0.1770 0.9529 0.3356 0.062 Uiso 1 1 calc R . . . .
C16 C 0.22815(16) 0.8755(3) 0.41259(14) 0.0395(6) Uani 1 1 d . . . . .
C17 C 0.29815(16) 0.8234(3) 0.38926(13) 0.0380(6) Uani 1 1 d . . . . .
H17 H 0.3089 0.8807 0.3560 0.046 Uiso 1 1 calc R . . . .
C18 C 0.28643(18) 0.6775(3) 0.36655(15) 0.0445(7) Uani 1 1 d . . . . .
H18C H 0.2951 0.6164 0.4002 0.053 Uiso 1 1 calc R . . . .
H18D H 0.2346 0.6670 0.3495 0.053 Uiso 1 1 calc R . . . .
C19 C 0.33664(19) 0.6360(4) 0.32028(14) 0.0470(7) Uani 1 1 d . . . . .
C20 C 0.34451(19) 0.4879(3) 0.30825(13) 0.0438(7) Uani 1 1 d . . . . .
C21 C 0.4001(3) 0.4462(4) 0.27452(18) 0.0632(10) Uani 1 1 d . . . . .
H21 H 0.4306 0.5106 0.2596 0.076 Uiso 1 1 calc R . . . .
C22 C 0.4109(3) 0.3113(4) 0.26269(18) 0.0648(10) Uani 1 1 d . . . . .
H22 H 0.4492 0.2844 0.2410 0.078 Uiso 1 1 calc R . . . .
C23 C 0.3643(2) 0.2180(4) 0.28344(15) 0.0514(8) Uani 1 1 d . . . . .
C24 C 0.3086(2) 0.2548(4) 0.31676(16) 0.0531(8) Uani 1 1 d . . . . .
H24 H 0.2776 0.1898 0.3306 0.064 Uiso 1 1 calc R . . . .
C25 C 0.29942(19) 0.3901(3) 0.32944(15) 0.0481(7) Uani 1 1 d . . . . .
H25 H 0.2623 0.4158 0.3526 0.058 Uiso 1 1 calc R . . . .
Cl1 Cl 0.37704(8) 0.04730(10) 0.26817(5) 0.0761(3) Uani 1 1 d . . . . .
O1 O 0.44843(13) 0.6554(3) 0.42294(13) 0.0585(6) Uani 1 1 d . . . . .
O2 O 0.34556(12) 0.7676(2) 0.49267(10) 0.0452(5) Uani 1 1 d . . . . .
O3 O 0.27001(16) 0.7465(3) 0.56127(12) 0.0683(8) Uani 1 1 d . . . . .
O4 O 0.36862(19) 0.7185(3) 0.29317(13) 0.0700(8) Uani 1 1 d . . . . .
C1' C 0.57300(17) 0.1651(3) 0.07847(14) 0.0442(7) Uani 1 1 d . . . . .
C2' C 0.64694(17) 0.2320(3) 0.06603(14) 0.0414(7) Uani 1 1 d . . . . .
C3' C 0.62685(18) 0.3819(3) 0.05403(15) 0.0453(7) Uani 1 1 d . . . . .
H3'A H 0.6630 0.4408 0.0765 0.054 Uiso 1 1 calc R . . . .
H3'B H 0.6254 0.4029 0.0120 0.054 Uiso 1 1 calc R . . . .
C4' C 0.55080(16) 0.3975(3) 0.07423(13) 0.0413(7) Uani 1 1 d . . . . .
C5' C 0.52013(17) 0.2739(4) 0.08676(14) 0.0422(7) Uani 1 1 d . . . . .
C6' C 0.44847(18) 0.2642(4) 0.10517(16) 0.0526(8) Uani 1 1 d . . . . .
H6' H 0.4275 0.1808 0.1125 0.063 Uiso 1 1 calc R . . . .
C7' C 0.4105(2) 0.3820(5) 0.11195(19) 0.0622(10) Uani 1 1 d . . . . .
H7' H 0.3634 0.3786 0.1250 0.075 Uiso 1 1 calc R . . . .
C8' C 0.4411(2) 0.5072(5) 0.09970(18) 0.0617(10) Uani 1 1 d . . . . .
H8' H 0.4140 0.5856 0.1046 0.074 Uiso 1 1 calc R . . . .
C9' C 0.5111(2) 0.5161(4) 0.08043(15) 0.0517(8) Uani 1 1 d . . . . .
H9' H 0.5311 0.5995 0.0718 0.062 Uiso 1 1 calc R . . . .
C10' C 0.73335(18) 0.1907(4) -0.00581(15) 0.0474(8) Uani 1 1 d . . . . .
C11' C 0.79063(17) 0.2588(3) 0.03669(15) 0.0441(7) Uani 1 1 d . . . . .
C12' C 0.85502(19) 0.3097(4) 0.01577(18) 0.0562(9) Uani 1 1 d . . . . .
H12' H 0.8608 0.3034 -0.0245 0.067 Uiso 1 1 calc R . . . .
C13' C 0.9097(2) 0.3690(4) 0.0546(2) 0.0648(10) Uani 1 1 d . . . . .
H13' H 0.9522 0.4045 0.0406 0.078 Uiso 1 1 calc R . . . .
C14' C 0.9019(2) 0.3761(4) 0.1142(2) 0.0633(10) Uani 1 1 d . . . . .
H14' H 0.9398 0.4145 0.1405 0.076 Uiso 1 1 calc R . . . .
C15' C 0.83752(19) 0.3261(4) 0.13580(17) 0.0523(8) Uani 1 1 d . . . . .
H15' H 0.8326 0.3314 0.1762 0.063 Uiso 1 1 calc R . . . .
C16' C 0.78114(16) 0.2687(3) 0.09661(14) 0.0409(6) Uani 1 1 d . . . . .
C17' C 0.70998(16) 0.2149(3) 0.11768(13) 0.0400(6) Uani 1 1 d . . . . .
H17' H 0.6980 0.2718 0.1507 0.048 Uiso 1 1 calc R . . . .
C18' C 0.72058(18) 0.0692(3) 0.14085(15) 0.0459(7) Uani 1 1 d . . . . .
H18A H 0.7133 0.0077 0.1073 0.055 Uiso 1 1 calc R . . . .
H18B H 0.7718 0.0586 0.1595 0.055 Uiso 1 1 calc R . . . .
C19' C 0.6671(2) 0.0294(4) 0.18574(15) 0.0524(8) Uani 1 1 d . . . . .
C20' C 0.65131(19) -0.1157(4) 0.19440(14) 0.0473(7) Uani 1 1 d . . . . .
C21' C 0.5917(2) -0.1510(4) 0.22508(17) 0.0593(9) Uani 1 1 d . . . . .
H21' H 0.5631 -0.0832 0.2398 0.071 Uiso 1 1 calc R . . . .
C22' C 0.5742(2) -0.2840(4) 0.23420(17) 0.0635(10) Uani 1 1 d . . . . .
H22' H 0.5333 -0.3066 0.2539 0.076 Uiso 1 1 calc R . . . .
C23' C 0.6184(2) -0.3836(4) 0.21360(15) 0.0555(9) Uani 1 1 d . . . . .
C24' C 0.6784(2) -0.3527(4) 0.18355(16) 0.0571(8) Uani 1 1 d . . . . .
H24' H 0.7080 -0.4209 0.1703 0.069 Uiso 1 1 calc R . . . .
C25' C 0.6938(2) -0.2181(4) 0.17341(16) 0.0533(8) Uani 1 1 d . . . . .
H25' H 0.7334 -0.1961 0.1522 0.064 Uiso 1 1 calc R . . . .
Cl1' Cl 0.59767(7) -0.55316(10) 0.22436(4) 0.0723(3) Uani 1 1 d . . . . .
O1' O 0.56293(14) 0.0443(3) 0.08049(14) 0.0629(7) Uani 1 1 d . . . . .
O2' O 0.66675(12) 0.1629(2) 0.01350(10) 0.0470(5) Uani 1 1 d . . . . .
O3' O 0.74267(15) 0.1557(3) -0.05532(11) 0.0679(7) Uani 1 1 d . . . . .
O4' O 0.6404(2) 0.1164(3) 0.21472(15) 0.0852(11) Uani 1 1 d . . . . .


_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
C1 C2 1.545(4) . ?
C1 C5 1.470(5) . ?
C1 O1 1.206(4) . ?
C2 C3 1.545(4) . ?
C2 C17 1.537(4) . ?
C2 O2 1.444(4) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.509(4) . ?
C4 C5 1.386(5) . ?
C4 C9 1.379(5) . ?
C5 C6 1.396(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.368(6) . ?
C7 H7 0.9300 . ?
C7 C8 1.395(7) . ?
C8 H8 0.9300 . ?
C8 C9 1.387(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.477(4) . ?
C10 O2 1.353(4) . ?
C10 O3 1.197(4) . ?
C11 C12 1.396(4) . ?
C11 C16 1.391(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.375(6) . ?
C13 H13 0.9300 . ?
C13 C14 1.373(6) . ?
C14 H14 0.9300 . ?
C14 C15 1.379(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.388(4) . ?
C16 C17 1.511(4) . ?
C17 H17 0.9800 . ?
C17 C18 1.538(4) . ?
C18 H18C 0.9700 . ?
C18 H18D 0.9700 . ?
C18 C19 1.517(4) . ?
C19 C20 1.500(5) . ?
C19 O4 1.207(4) . ?
C20 C21 1.389(5) . ?
C20 C25 1.383(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.379(6) . ?
C22 H22 0.9300 . ?
C22 C23 1.366(6) . ?
C23 C24 1.371(5) . ?
C23 Cl1 1.744(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.383(5) . ?
C25 H25 0.9300 . ?
C1' C2' 1.539(4) . ?
C1' C5' 1.462(5) . ?
C1' O1' 1.211(4) . ?
C2' C3' 1.543(5) . ?
C2' C17' 1.536(4) . ?
C2' O2' 1.451(4) . ?
C3' H3'A 0.9700 . ?
C3' H3'B 0.9700 . ?
C3' C4' 1.499(4) . ?
C4' C5' 1.384(5) . ?
C4' C9' 1.389(5) . ?
C5' C6' 1.402(5) . ?
C6' H6' 0.9300 . ?
C6' C7' 1.368(6) . ?
C7' H7' 0.9300 . ?
C7' C8' 1.395(7) . ?
C8' H8' 0.9300 . ?
C8' C9' 1.382(6) . ?
C9' H9' 0.9300 . ?
C10' C11' 1.483(5) . ?
C10' O2' 1.350(4) . ?
C10' O3' 1.202(4) . ?
C11' C12' 1.395(5) . ?
C11' C16' 1.389(5) . ?
C12' H12' 0.9300 . ?
C12' C13' 1.369(6) . ?
C13' H13' 0.9300 . ?
C13' C14' 1.372(6) . ?
C14' H14' 0.9300 . ?
C14' C15' 1.398(5) . ?
C15' H15' 0.9300 . ?
C15' C16' 1.386(4) . ?
C16' C17' 1.513(4) . ?
C17' H17' 0.9800 . ?
C17' C18' 1.537(5) . ?
C18' H18A 0.9700 . ?
C18' H18B 0.9700 . ?
C18' C19' 1.530(4) . ?
C19' C20' 1.481(5) . ?
C19' O4' 1.215(5) . ?
C20' C21' 1.387(5) . ?
C20' C25' 1.386(5) . ?
C21' H21' 0.9300 . ?
C21' C22' 1.375(6) . ?
C22' H22' 0.9300 . ?
C22' C23' 1.380(6) . ?
C23' C24' 1.375(6) . ?
C23' Cl1' 1.742(4) . ?
C24' H24' 0.9300 . ?
C24' C25' 1.385(6) . ?
C25' H25' 0.9300 . ?

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
C5 C1 C2 106.6(3) . . ?
O1 C1 C2 124.8(3) . . ?
O1 C1 C5 128.6(3) . . ?
C3 C2 C1 104.7(2) . . ?
C17 C2 C1 111.5(2) . . ?
C17 C2 C3 111.4(2) . . ?
O2 C2 C1 105.5(2) . . ?
O2 C2 C3 112.7(2) . . ?
O2 C2 C17 110.7(2) . . ?
C2 C3 H3A 111.0 . . ?
C2 C3 H3B 111.0 . . ?
H3A C3 H3B 109.0 . . ?
C4 C3 C2 103.8(2) . . ?
C4 C3 H3A 111.0 . . ?
C4 C3 H3B 111.0 . . ?
C5 C4 C3 111.6(3) . . ?
C9 C4 C3 128.2(3) . . ?
C9 C4 C5 120.3(3) . . ?
C4 C5 C1 110.1(3) . . ?
C4 C5 C6 121.6(3) . . ?
C6 C5 C1 128.3(3) . . ?
C5 C6 H6 121.2 . . ?
C7 C6 C5 117.7(4) . . ?
C7 C6 H6 121.2 . . ?
C6 C7 H7 119.4 . . ?
C6 C7 C8 121.2(3) . . ?
C8 C7 H7 119.4 . . ?
C7 C8 H8 119.6 . . ?
C9 C8 C7 120.8(4) . . ?
C9 C8 H8 119.6 . . ?
C4 C9 C8 118.4(4) . . ?
C4 C9 H9 120.8 . . ?
C8 C9 H9 120.8 . . ?
O2 C10 C11 117.5(3) . . ?
O3 C10 C11 124.4(3) . . ?
O3 C10 O2 118.1(3) . . ?
C12 C11 C10 119.6(3) . . ?
C16 C11 C10 120.6(3) . . ?
C16 C11 C12 119.8(3) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.0(4) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 120.0(3) . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 119.6 . . ?
C13 C14 C15 120.8(3) . . ?
C15 C14 H14 119.6 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 120.0(3) . . ?
C16 C15 H15 120.0 . . ?
C11 C16 C17 119.1(3) . . ?
C15 C16 C11 119.4(3) . . ?
C15 C16 C17 121.6(3) . . ?
C2 C17 H17 108.6 . . ?
C2 C17 C18 113.8(3) . . ?
C16 C17 C2 106.7(2) . . ?
C16 C17 H17 108.6 . . ?
C16 C17 C18 110.5(2) . . ?
C18 C17 H17 108.6 . . ?
C17 C18 H18C 108.6 . . ?
C17 C18 H18D 108.6 . . ?
H18C C18 H18D 107.6 . . ?
C19 C18 C17 114.5(3) . . ?
C19 C18 H18C 108.6 . . ?
C19 C18 H18D 108.6 . . ?
C20 C19 C18 117.8(3) . . ?
O4 C19 C18 121.7(3) . . ?
O4 C19 C20 120.5(3) . . ?
C21 C20 C19 118.6(3) . . ?
C25 C20 C19 123.3(3) . . ?
C25 C20 C21 118.1(3) . . ?
C20 C21 H21 119.3 . . ?
C22 C21 C20 121.4(4) . . ?
C22 C21 H21 119.3 . . ?
C21 C22 H22 120.6 . . ?
C23 C22 C21 118.7(4) . . ?
C23 C22 H22 120.6 . . ?
C22 C23 C24 121.8(3) . . ?
C22 C23 Cl1 119.1(3) . . ?
C24 C23 Cl1 119.1(3) . . ?
C23 C24 H24 120.5 . . ?
C23 C24 C25 118.9(3) . . ?
C25 C24 H24 120.5 . . ?
C20 C25 C24 121.0(3) . . ?
C20 C25 H25 119.5 . . ?
C24 C25 H25 119.5 . . ?
C10 O2 C2 119.2(2) . . ?
C5' C1' C2' 107.2(3) . . ?
O1' C1' C2' 124.5(3) . . ?
O1' C1' C5' 128.3(3) . . ?
C1' C2' C3' 104.8(3) . . ?
C17' C2' C1' 112.8(3) . . ?
C17' C2' C3' 112.0(3) . . ?
O2' C2' C1' 104.4(2) . . ?
O2' C2' C3' 112.6(3) . . ?
O2' C2' C17' 109.9(2) . . ?
C2' C3' H3'A 110.9 . . ?
C2' C3' H3'B 110.9 . . ?
H3'A C3' H3'B 108.9 . . ?
C4' C3' C2' 104.3(3) . . ?
C4' C3' H3'A 110.9 . . ?
C4' C3' H3'B 110.9 . . ?
C5' C4' C3' 111.8(3) . . ?
C5' C4' C9' 120.3(3) . . ?
C9' C4' C3' 128.0(3) . . ?
C4' C5' C1' 110.1(3) . . ?
C4' C5' C6' 121.5(3) . . ?
C6' C5' C1' 128.4(3) . . ?
C5' C6' H6' 121.2 . . ?
C7' C6' C5' 117.5(4) . . ?
C7' C6' H6' 121.2 . . ?
C6' C7' H7' 119.3 . . ?
C6' C7' C8' 121.4(3) . . ?
C8' C7' H7' 119.3 . . ?
C7' C8' H8' 119.5 . . ?
C9' C8' C7' 120.9(4) . . ?
C9' C8' H8' 119.5 . . ?
C4' C9' H9' 120.8 . . ?
C8' C9' C4' 118.4(4) . . ?
C8' C9' H9' 120.8 . . ?
O2' C10' C11' 117.1(3) . . ?
O3' C10' C11' 124.8(3) . . ?
O3' C10' O2' 118.0(3) . . ?
C12' C11' C10' 118.9(3) . . ?
C16' C11' C10' 120.5(3) . . ?
C16' C11' C12' 120.6(3) . . ?
C11' C12' H12' 120.1 . . ?
C13' C12' C11' 119.8(4) . . ?
C13' C12' H12' 120.1 . . ?
C12' C13' H13' 119.9 . . ?
C12' C13' C14' 120.2(3) . . ?
C14' C13' H13' 119.9 . . ?
C13' C14' H14' 119.7 . . ?
C13' C14' C15' 120.7(3) . . ?
C15' C14' H14' 119.7 . . ?
C14' C15' H15' 120.2 . . ?
C16' C15' C14' 119.6(3) . . ?
C16' C15' H15' 120.2 . . ?
C11' C16' C17' 119.3(3) . . ?
C15' C16' C11' 119.2(3) . . ?
C15' C16' C17' 121.6(3) . . ?
C2' C17' H17' 107.9 . . ?
C2' C17' C18' 114.4(3) . . ?
C16' C17' C2' 107.2(2) . . ?
C16' C17' H17' 107.9 . . ?
C16' C17' C18' 111.2(3) . . ?
C18' C17' H17' 107.9 . . ?
C17' C18' H18A 108.8 . . ?
C17' C18' H18B 108.8 . . ?
H18A C18' H18B 107.7 . . ?
C19' C18' C17' 113.9(3) . . ?
C19' C18' H18A 108.8 . . ?
C19' C18' H18B 108.8 . . ?
C20' C19' C18' 118.8(3) . . ?
O4' C19' C18' 119.7(3) . . ?
O4' C19' C20' 121.4(3) . . ?
C21' C20' C19' 118.8(3) . . ?
C25' C20' C19' 122.8(3) . . ?
C25' C20' C21' 118.5(4) . . ?
C20' C21' H21' 119.3 . . ?
C22' C21' C20' 121.3(4) . . ?
C22' C21' H21' 119.3 . . ?
C21' C22' H22' 120.6 . . ?
C21' C22' C23' 118.7(4) . . ?
C23' C22' H22' 120.6 . . ?
C22' C23' Cl1' 119.9(3) . . ?
C24' C23' C22' 121.7(4) . . ?
C24' C23' Cl1' 118.4(3) . . ?
C23' C24' H24' 120.7 . . ?
C23' C24' C25' 118.6(4) . . ?
C25' C24' H24' 120.7 . . ?
C20' C25' H25' 119.4 . . ?
C24' C25' C20' 121.1(3) . . ?
C24' C25' H25' 119.4 . . ?
C10' O2' C2' 118.8(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
C1 C2 C3 C4 17.5(3) . . . . ?
C1 C2 C17 C16 174.2(2) . . . . ?
C1 C2 C17 C18 52.0(3) . . . . ?
C1 C2 O2 C10 -170.3(3) . . . . ?
C1 C5 C6 C7 176.6(3) . . . . ?
C2 C1 C5 C4 9.2(3) . . . . ?
C2 C1 C5 C6 -169.0(3) . . . . ?
C2 C3 C4 C5 -13.0(3) . . . . ?
C2 C3 C4 C9 167.8(3) . . . . ?
C2 C17 C18 C19 -84.4(3) . . . . ?
C3 C2 C17 C16 -69.3(3) . . . . ?
C3 C2 C17 C18 168.6(2) . . . . ?
C3 C2 O2 C10 76.0(3) . . . . ?
C3 C4 C5 C1 2.5(4) . . . . ?
C3 C4 C5 C6 -179.1(3) . . . . ?
C3 C4 C9 C8 -179.8(3) . . . . ?
C4 C5 C6 C7 -1.4(5) . . . . ?
C5 C1 C2 C3 -16.7(3) . . . . ?
C5 C1 C2 C17 103.9(3) . . . . ?
C5 C1 C2 O2 -135.8(3) . . . . ?
C5 C4 C9 C8 1.0(5) . . . . ?
C5 C6 C7 C8 1.4(6) . . . . ?
C6 C7 C8 C9 -0.3(7) . . . . ?
C7 C8 C9 C4 -0.9(6) . . . . ?
C9 C4 C5 C1 -178.2(3) . . . . ?
C9 C4 C5 C6 0.2(5) . . . . ?
C10 C11 C12 C13 179.8(3) . . . . ?
C10 C11 C16 C15 179.8(3) . . . . ?
C10 C11 C16 C17 1.1(4) . . . . ?
C11 C10 O2 C2 13.6(4) . . . . ?
C11 C12 C13 C14 0.5(6) . . . . ?
C11 C16 C17 C2 -34.5(4) . . . . ?
C11 C16 C17 C18 89.7(3) . . . . ?
C12 C11 C16 C15 -0.2(5) . . . . ?
C12 C11 C16 C17 -178.8(3) . . . . ?
C12 C13 C14 C15 -0.3(6) . . . . ?
C13 C14 C15 C16 -0.1(6) . . . . ?
C14 C15 C16 C11 0.3(5) . . . . ?
C14 C15 C16 C17 178.9(3) . . . . ?
C15 C16 C17 C2 146.9(3) . . . . ?
C15 C16 C17 C18 -88.9(4) . . . . ?
C16 C11 C12 C13 -0.2(5) . . . . ?
C16 C17 C18 C19 155.5(3) . . . . ?
C17 C2 C3 C4 -103.1(3) . . . . ?
C17 C2 O2 C10 -49.4(4) . . . . ?
C17 C18 C19 C20 163.5(3) . . . . ?
C17 C18 C19 O4 -17.6(5) . . . . ?
C18 C19 C20 C21 -168.4(3) . . . . ?
C18 C19 C20 C25 11.1(5) . . . . ?
C19 C20 C21 C22 179.0(4) . . . . ?
C19 C20 C25 C24 179.6(3) . . . . ?
C20 C21 C22 C23 1.8(7) . . . . ?
C21 C20 C25 C24 -0.9(6) . . . . ?
C21 C22 C23 C24 -1.6(7) . . . . ?
C21 C22 C23 Cl1 179.4(4) . . . . ?
C22 C23 C24 C25 0.2(6) . . . . ?
C23 C24 C25 C20 1.1(6) . . . . ?
C25 C20 C21 C22 -0.6(6) . . . . ?
Cl1 C23 C24 C25 179.1(3) . . . . ?
O1 C1 C2 C3 164.0(3) . . . . ?
O1 C1 C2 C17 -75.4(4) . . . . ?
O1 C1 C2 O2 44.9(4) . . . . ?
O1 C1 C5 C4 -171.5(4) . . . . ?
O1 C1 C5 C6 10.3(6) . . . . ?
O2 C2 C3 C4 131.7(2) . . . . ?
O2 C2 C17 C16 56.9(3) . . . . ?
O2 C2 C17 C18 -65.2(3) . . . . ?
O2 C10 C11 C12 -168.0(3) . . . . ?
O2 C10 C11 C16 12.0(5) . . . . ?
O3 C10 C11 C12 13.1(5) . . . . ?
O3 C10 C11 C16 -166.9(4) . . . . ?
O3 C10 O2 C2 -167.4(3) . . . . ?
O4 C19 C20 C21 12.6(6) . . . . ?
O4 C19 C20 C25 -167.9(4) . . . . ?
C1' C2' C3' C4' 13.0(3) . . . . ?
C1' C2' C17' C16' 172.9(3) . . . . ?
C1' C2' C17' C18' 49.1(4) . . . . ?
C1' C2' O2' C10' -174.1(3) . . . . ?
C1' C5' C6' C7' 177.4(3) . . . . ?
C2' C1' C5' C4' 6.6(3) . . . . ?
C2' C1' C5' C6' -172.6(3) . . . . ?
C2' C3' C4' C5' -9.8(3) . . . . ?
C2' C3' C4' C9' 170.9(3) . . . . ?
C2' C17' C18' C19' -83.2(3) . . . . ?
C3' C2' C17' C16' -69.1(3) . . . . ?
C3' C2' C17' C18' 167.1(3) . . . . ?
C3' C2' O2' C10' 72.7(3) . . . . ?
C3' C4' C5' C1' 2.1(4) . . . . ?
C3' C4' C5' C6' -178.6(3) . . . . ?
C3' C4' C9' C8' 179.8(3) . . . . ?
C4' C5' C6' C7' -1.8(5) . . . . ?
C5' C1' C2' C3' -12.2(3) . . . . ?
C5' C1' C2' C17' 110.0(3) . . . . ?
C5' C1' C2' O2' -130.8(3) . . . . ?
C5' C4' C9' C8' 0.5(5) . . . . ?
C5' C6' C7' C8' 1.5(6) . . . . ?
C6' C7' C8' C9' -0.2(6) . . . . ?
C7' C8' C9' C4' -0.8(5) . . . . ?
C9' C4' C5' C1' -178.5(3) . . . . ?
C9' C4' C5' C6' 0.8(5) . . . . ?
C10' C11' C12' C13' -177.9(3) . . . . ?
C10' C11' C16' C15' 176.4(3) . . . . ?
C10' C11' C16' C17' -2.8(5) . . . . ?
C11' C10' O2' C2' 17.1(4) . . . . ?
C11' C12' C13' C14' 1.2(6) . . . . ?
C11' C16' C17' C2' -31.1(4) . . . . ?
C11' C16' C17' C18' 94.6(3) . . . . ?
C12' C11' C16' C15' -2.0(5) . . . . ?
C12' C11' C16' C17' 178.8(3) . . . . ?
C12' C13' C14' C15' -1.5(6) . . . . ?
C13' C14' C15' C16' 0.1(6) . . . . ?
C14' C15' C16' C11' 1.6(5) . . . . ?
C14' C15' C16' C17' -179.2(3) . . . . ?
C15' C16' C17' C2' 149.7(3) . . . . ?
C15' C16' C17' C18' -84.6(4) . . . . ?
C16' C11' C12' C13' 0.6(5) . . . . ?
C16' C17' C18' C19' 155.2(3) . . . . ?
C17' C2' C3' C4' -109.7(3) . . . . ?
C17' C2' O2' C10' -52.9(4) . . . . ?
C17' C18' C19' C20' 157.6(3) . . . . ?
C17' C18' C19' O4' -24.6(5) . . . . ?
C18' C19' C20' C21' -166.6(3) . . . . ?
C18' C19' C20' C25' 13.8(5) . . . . ?
C19' C20' C21' C22' 179.7(4) . . . . ?
C19' C20' C25' C24' 178.5(3) . . . . ?
C20' C21' C22' C23' 1.8(6) . . . . ?
C21' C20' C25' C24' -1.1(5) . . . . ?
C21' C22' C23' C24' -1.1(6) . . . . ?
C21' C22' C23' Cl1' -179.9(3) . . . . ?
C22' C23' C24' C25' -0.7(6) . . . . ?
C23' C24' C25' C20' 1.8(6) . . . . ?
C25' C20' C21' C22' -0.7(6) . . . . ?
Cl1' C23' C24' C25' 178.2(3) . . . . ?
O1' C1' C2' C3' 167.6(3) . . . . ?
O1' C1' C2' C17' -70.2(4) . . . . ?
O1' C1' C2' O2' 49.1(4) . . . . ?
O1' C1' C5' C4' -173.2(4) . . . . ?
O1' C1' C5' C6' 7.5(6) . . . . ?
O2' C2' C3' C4' 125.8(3) . . . . ?
O2' C2' C17' C16' 56.8(3) . . . . ?
O2' C2' C17' C18' -67.0(3) . . . . ?
O2' C10' C11' C12' -169.3(3) . . . . ?
O2' C10' C11' C16' 12.3(5) . . . . ?
O3' C10' C11' C12' 12.7(6) . . . . ?
O3' C10' C11' C16' -165.7(4) . . . . ?
O3' C10' O2' C2' -164.8(3) . . . . ?
O4' C19' C20' C21' 15.6(6) . . . . ?
O4' C19' C20' C25' -164.0(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
