# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_23DK001_RG-41
_database_code_depnum_ccdc_archive 'CCDC 2298746'
loop_
_audit_author_name
_audit_author_address
'Dr. Lorraine Andrade Malaspina'
;Chemische Kristallographie Department of Chemistry, Universitat Bern
Switzerland
;
_audit_update_record             
;
2023-10-02 deposited with the CCDC.	2024-05-31 downloaded from the CCDC.
;

_audit_creation_date             2023-10-02T14:24:07-00:00

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_sum            'C18 H12 F2 O2'
_chemical_formula_weight         298.28
_chemical_absolute_configuration ad

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_Int_Tables_number      4
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   10.05628(17)
_cell_length_b                   5.83820(12)
_cell_length_c                   23.8712(4)
_cell_angle_alpha                90
_cell_angle_beta                 100.5648(17)
_cell_angle_gamma                90
_cell_volume                     1377.74(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    173.01(10)
_cell_measurement_reflns_used    17569
_cell_measurement_theta_min      3.771
_cell_measurement_theta_max      80.116

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.118
_exptl_crystal_size_mid          0.084
_exptl_crystal_size_min          0.056
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_F_000             616
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -1 -1 0.0513
0 1 -1 0.0358
1 0 1 0.0408
-1 0 -1 0.0149
-1 1 -1 0.0262
-1 0 0 0.0206
-1 1 0 0.0301
1 -1 0 0.0759
1 1 -1 0.045
1 0 -1 0.0489
1 -1 -1 0.0705
0 1 0 0.0395
0 0 -1 0.0279
0 0 1 0.0279
5 2 4 0.0374

loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.0011 -1.0003 -1.0022 -0.0427 0.1525 -0.2776
0.0009 1.0002 -0.9976 -0.0343 0.0547 0.264
1.0002 -0.0001 1 0.1019 -0.1469 0.0204
-1.0002 0.0001 -1 -0.1019 0.1469 -0.0204
-0.9992 1.0005 -0.9978 -0.1611 0.1412 0.2368
-1.0001 0.0002 -0.0002 -0.1268 0.0865 -0.0272
-0.9991 1.0006 0.002 -0.186 0.0809 0.23
0.9991 -1.0006 -0.002 0.186 -0.0809 -0.23
1.001 1 -0.9973 0.0924 -0.0318 0.2912
1 -0.0004 -0.9996 0.1516 -0.0261 0.034
0.999 -1.0008 -1.0017 0.2108 -0.0205 -0.2232
0.001 1.0004 0.0022 -0.0592 -0.0056 0.2572
-0.0001 -0.0002 -0.9998 0.0249 0.0604 0.0068
0.0001 0.0002 0.9998 -0.0249 -0.0604 -0.0068
5.0026 2.0002 4.0046 0.416 -0.6852 0.6232


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.938
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.42.89a (Rigaku Oxford Diffraction, 2023)
        Numerical absorption correction based on gaussian integration over
        a multifaceted crystal model
        Empirical absorption correction using spherical harmonics,
        implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.898
_exptl_absorpt_correction_T_max  1
_shelx_estimated_absorpt_T_min   0.897
_shelx_estimated_absorpt_T_max   0.949
_oxdiff_exptl_absorpt_empirical_details 
;
        Empirical correction (ABSPACK) includes:
        - Absorption correction using spherical harmonics
        - Frame scaling
        - B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.199
_oxdiff_exptl_absorpt_empirical_full_min 0.826

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_ambient_temperature      173.01(10)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_ub_11      0.126752
_diffrn_orient_matrix_ub_12      -0.0592391
_diffrn_orient_matrix_ub_13      -0.0248744
_diffrn_orient_matrix_ub_21      -0.0864794
_diffrn_orient_matrix_ub_22      -0.0053985
_diffrn_orient_matrix_ub_23      -0.060367
_diffrn_orient_matrix_ub_31      0.0272812
_diffrn_orient_matrix_ub_32      0.2570798
_diffrn_orient_matrix_ub_33      -0.0068588
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_number            28713
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         3.767
_diffrn_reflns_theta_max         80.686
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.949
_reflns_Friedel_fraction_full    0.969
_reflns_Friedel_fraction_max     0.902
_reflns_Friedel_coverage         0.747
_reflns_number_total             5747
_reflns_number_gt                5224
_reflns_threshold_expression     'I > 2σ(I)'
_diffrn_measurement_details      
;
        List of Runs (angles in degrees, time in seconds):
  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
        --------------------------------------------------------------------------
  1  ω    -25.00  23.00   0.50    1.50    --  -49.99  17.00  88.00   96
  2  ω   -121.00 -45.00   0.50    1.50    --  -49.99 -17.00 -80.00  152
  3  ω    -21.00  25.00   0.50    1.50    --   49.99 -17.00 -80.00   92
  4  ω     46.00 122.00   0.50    1.50    --   49.99  17.00  88.00  152
  5  ω   -161.00 -85.00   0.50    5.00    --  -90.00 -17.00 -80.00  152
  6  ω   -121.00 -38.00   0.50    1.50    --  -49.99 -57.00 150.00  166
  7  ω   -121.00 -38.00   0.50    1.50    --  -49.99 -57.00-180.00  166
  8  ω    -26.00  22.00   0.50    1.50    --  -49.99  19.00-120.00   96
  9  ω   -121.00 -30.00   0.50    1.50    --  -49.99 -77.00-150.00  182
 10  ω     34.00  66.00   0.50    1.50    --   49.99  77.00 150.00   64
 11  ω     46.00  84.00   0.50    1.50    --   49.99  38.00-180.00   76
 12  ω     49.00  77.00   0.50    1.50    --   49.99  38.00 150.00   56
 13  ω     36.00  90.00   0.50    1.50    --   49.99-125.00-150.00  108
 14  ω     55.00  81.00   0.50    1.50    --   49.99  19.00-180.00   52
 15  ω     38.00  81.00   0.50    1.50    --   49.99  57.00-120.00   86
 16  ω   -105.00 -74.00   0.50    5.00    --  -90.00 -77.00 -90.00   62
 17  ω   -105.00 -79.00   0.50    5.00    --  -90.00 -65.00-173.16   52
 18  ω   -140.00-114.00   0.50    5.00    --  -90.00 -77.00-150.00   52
 19  ω   -114.00 -78.00   0.50    5.00    --  -90.00 -61.00-120.00   72
 20  ω    -98.00 -72.00   0.50    5.00    --  -90.00 -72.00-120.41   52
 21  ω   -100.00 -74.00   0.50    5.00    --  -90.00 -67.00 175.07   52
 22  ω    -98.00 -72.00   0.50    5.00    --  -90.00 -77.00-150.00   52
 23  ω    -98.00 -73.00   0.50    5.00    --  -90.00 -71.00 139.01   50
 24  ω    -98.00 -72.00   0.50    5.00    --  -90.00 -77.00 150.00   52
 25  ω   -101.00 -75.00   0.50    5.00    --  -90.00 -66.00 179.51   52
 26  ω    -96.00 -70.00   0.50    5.00    --  -90.00 -77.00-120.00   52
 27  ω   -113.00 -79.00   0.50    5.00    --  -90.00 -61.00 150.00   68
 28  ω   -103.00 -77.00   0.50    5.00    --  -90.00 -61.00-161.40   52
 29  ω    -99.00 -74.00   0.50    5.00    --  -90.00 -67.00-155.10   50
 30  ω    -95.00 -70.00   0.50    5.00    --  -90.00 -77.00-180.00   50
 31  ω    -97.00 -70.00   0.50    5.00    --  -90.00 -77.00 136.45   54
 32  ω   -161.00-128.00   0.50    5.00    --  -90.00 -77.00 150.00   66
 33  ω   -101.00 -74.00   0.50    5.00    --  -90.00 -70.00 146.58   54
 34  ω   -106.00 -77.00   0.50    5.00    --  -90.00 -61.00 120.00   58
 35  ω   -110.00 -76.00   0.50    5.00    --  -90.00 -64.00-146.48   68
 36  ω   -108.00 -78.00   0.50    5.00    --  -90.00 -64.00-150.33   60
 37  ω   -106.00 -73.00   0.50    5.00    --  -90.00 -74.00-110.62   66
 38  ω   -101.00 -74.00   0.50    5.00    --  -90.00 -69.00 150.48   54
 39  ω   -100.00 -73.00   0.50    5.00    --  -90.00 -73.00 126.28   54
 40  ω   -101.00 -74.00   0.50    5.00    --  -90.00 -69.00 153.75   54
 41  ω     98.00 178.00   0.50    5.00    --  111.50  77.00-150.00  160
 42  ω     92.00 147.00   0.50    5.00    --  111.50  77.00 150.00  110
 43  ω    120.00 172.00   0.50    5.00    --  111.50  30.00-180.00  104
 44  ω    152.00 177.00   0.50    5.00    --  111.50  45.00  60.00   50
 45  ω     81.00 114.00   0.50    5.00    --  111.50-131.00  56.96   66
 46  ω     44.00  76.00   0.50    5.00    --  111.50-131.00  56.96   64
 47  ω    150.00 177.00   0.50    5.00    --  111.50  45.00  90.00   54
 48  ω     45.00  71.00   0.50    5.00    --  111.50 -61.00   0.00   52
 49  ω    103.00 146.00   0.50    5.00    --  111.50  61.00-120.00   86
 50  ω     41.00  66.00   0.50    5.00    --  111.50 -61.00-120.00   50
 51  ω     45.00  71.00   0.50    5.00    --  111.50 -61.00 -30.00   52
 52  ω     42.00  71.00   0.50    5.00    --  111.50 -61.00  90.00   58
 53  ω    147.00 178.00   0.50    5.00    --  111.50  61.00-180.00   62
 54  ω     98.00 125.00   0.50    5.00    --  111.50  61.00-180.00   54
 55  ω    103.00 148.00   0.50    5.00    --  111.50  61.00 120.00   90
 56  ω     93.00 174.00   0.50    5.00    --  111.50  77.00 120.00  162
 57  ω     79.00 105.00   0.50    5.00    --  111.50 -77.00  60.00   52
 58  ω     43.00  69.00   0.50    5.00    --  111.50 -61.00 -90.00   52
 59  ω     78.00 104.00   0.50    5.00    --  111.50 -77.00   0.00   52
 60  ω     70.00 117.00   0.50    5.00    --  111.50-132.00-178.80   94
 61  ω     41.00  67.00   0.50    5.00    --  111.50 -77.00  60.00   52
 62  ω     75.00 111.00   0.50    5.00    --  111.50-125.00-150.00   72
 63  ω     43.00  70.00   0.50    5.00    --  111.50 -61.00 120.00   54
 64  ω    108.00 136.00   0.50    5.00    --  111.50  61.00-150.00   56
 65  ω    123.00 175.00   0.50    5.00    --  111.50  45.00 -60.00  104
 66  ω    141.00 177.00   0.50    5.00    --  111.50  77.00-180.00   72
 67  ω     81.00 106.00   0.50    5.00    --  111.50 -94.00-180.00   50
 68  ω     51.00  77.00   0.50    5.00    --  111.50 -94.00-180.00   52
 69  ω     92.00 133.00   0.50    5.00    --  111.50  77.00-180.00   82
 70  ω     47.00  73.00   0.50    5.00    --  111.50-125.00-150.00   52
 71  ω    130.00 156.00   0.50    5.00    --  111.50  77.00-120.00   52
 72  ω     97.00 123.00   0.50    5.00    --  111.50  77.00  90.00   52
 73  ω     92.00 123.00   0.50    5.00    --  111.50  77.00-120.00   62
 74  ω     43.00  71.00   0.50    5.00    --  111.50 -61.00-180.00   56
 75  ω     41.00  71.00   0.50    5.00    --  111.50 -61.00 -60.00   60
 76  ω     70.00 108.00   0.50    5.00    --  111.50-125.00 120.00   76
 77  ω    147.00 173.00   0.50    5.00    --  111.50  17.00  88.00   52
 78  ω    113.00 139.00   0.50    5.00    --  111.50  17.00  88.00   52
;

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'

#----------------------------------------------------------------------------#
#                   TWINNING                                                 #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   SQUEEZE                                                  #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     dual
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0592P)²+0.2780P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_coef       0.0043(6)
_refine_ls_number_reflns         5747
_refine_ls_number_parameters     597
_refine_ls_number_restraints     497
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0386
_refine_ls_wR_factor_ref         0.1114
_refine_ls_wR_factor_gt          0.1097
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Flack x determined using 2145 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.01(11)
_refine_diff_density_max         0.201
_refine_diff_density_min         -0.17
_refine_diff_density_rms         0.045

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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'

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
C2B C 0.9912(2) 0.8005(5) 0.14080(9) 0.0322(5) Uani 1 1 d . . . . .
C3B C 1.0471(2) 0.9840(6) 0.17411(10) 0.0374(6) Uani 1 1 d . . . . .
H3B H 0.989218 1.095183 0.186067 0.045 Uiso 1 1 calc R U . . .
C4B C 1.1865(2) 1.0074(6) 0.19020(11) 0.0424(6) Uani 1 1 d . . . . .
H4B H 1.223225 1.136906 0.211711 0.051 Uiso 1 1 calc R U . . .
C5B C 1.2715(2) 0.8423(7) 0.17491(11) 0.0449(7) Uani 1 1 d . . . . .
H5B H 1.366662 0.855915 0.186602 0.054 Uiso 1 1 calc R U . . .
C6B C 1.2169(2) 0.6567(6) 0.14239(10) 0.0411(6) Uani 1 1 d . . . . .
H6B H 1.275762 0.542137 0.132599 0.049 Uiso 1 1 calc R U . . .
C7B C 1.0766(2) 0.6339(5) 0.12355(10) 0.0343(5) Uani 1 1 d . . . . .
C8B C 1.0312(2) 0.4375(6) 0.08716(11) 0.0396(6) Uani 1 1 d . . . . .
H8B H 1.090519 0.309569 0.091889 0.047 Uiso 1 1 calc R U . . .
C9B C 0.9184(3) 0.4111(5) 0.04815(10) 0.0383(6) Uani 1 1 d . . . . .
H9B H 0.907343 0.266174 0.029772 0.046 Uiso 1 1 calc R U . . .
C10B C 0.8101(2) 0.5773(5) 0.03023(10) 0.0343(6) Uani 1 1 d . . . . .
C11B C 0.7368(3) 0.5575(6) -0.02542(10) 0.0399(6) Uani 1 1 d . . . . .
H11B H 0.753916 0.430955 -0.048096 0.048 Uiso 1 1 calc R U . . .
C12B C 0.6405(3) 0.7167(6) -0.04823(10) 0.0433(7) Uani 1 1 d . . . . .
H12B H 0.592489 0.699826 -0.086155 0.052 Uiso 1 1 calc R U . . .
C13B C 0.6146(3) 0.9005(6) -0.01560(11) 0.0421(6) Uani 1 1 d . . . . .
H13B H 0.550263 1.013083 -0.031353 0.051 Uiso 1 1 calc R U . . .
C14B C 0.6827(2) 0.9209(6) 0.04051(10) 0.0367(6) Uani 1 1 d . . . . .
H14B H 0.66405 1.047649 0.062802 0.044 Uiso 1 1 calc R U . . .
C15B C 0.7780(2) 0.7579(5) 0.06450(9) 0.0320(5) Uani 1 1 d . . . . .
C1B C 0.8386(2) 0.7658(5) 0.12808(9) 0.0315(5) Uani 1 1 d . U . . .
C16B C 0.7945(2) 0.5574(6) 0.16081(10) 0.0364(6) Uani 1 1 d . U . . .
H16A H 0.78295 0.418321 0.136679 0.044 Uiso 1 1 calc R U . . .
H16B H 0.860797 0.525639 0.196014 0.044 Uiso 1 1 calc R U . . .
C17B C 0.6617(2) 0.6368(6) 0.17423(10) 0.0402(6) Uani 1 1 d . U . . .
C18B C 0.6725(2) 0.8976(7) 0.17607(11) 0.0433(6) Uani 1 1 d . U . . .
F1B F 0.63264(15) 0.5556(6) 0.22359(6) 0.0574(6) Uani 1 1 d . U . . .
F2B F 0.55440(14) 0.5786(5) 0.13263(6) 0.0473(5) Uani 1 1 d . U . . .
O1B O 0.77795(16) 0.9617(4) 0.15247(7) 0.0380(5) Uani 1 1 d . U . . .
O2B O 0.60085(18) 1.0299(6) 0.19452(10) 0.0614(7) Uani 1 1 d . U . . .
C1 C 0.6609(3) 0.3246(6) 0.37409(12) 0.0285(7) Uani 0.851(9) 1 d D . P A 1
C2 C 0.5077(3) 0.3536(7) 0.36081(16) 0.0306(8) Uani 0.851(9) 1 d D . P A 1
C3 C 0.4496(3) 0.5350(8) 0.32767(17) 0.0363(9) Uani 0.851(9) 1 d D . P A 1
H3 H 0.506176 0.650735 0.316725 0.044 Uiso 0.851(9) 1 calc R U P A 1
C4 C 0.3104(4) 0.5512(9) 0.3101(2) 0.0412(11) Uani 0.851(9) 1 d D . P A 1
H4 H 0.27239 0.678981 0.288244 0.049 Uiso 0.851(9) 1 calc R U P A 1
C5 C 0.2275(4) 0.3815(9) 0.3245(3) 0.0431(12) Uani 0.851(9) 1 d D . P A 1
H5 H 0.132343 0.390496 0.312027 0.052 Uiso 0.851(9) 1 calc R U P A 1
C6 C 0.2836(4) 0.1977(9) 0.3572(2) 0.0404(12) Uani 0.851(9) 1 d D . P A 1
H6 H 0.226103 0.079395 0.366229 0.048 Uiso 0.851(9) 1 calc R U P A 1
C7 C 0.4238(4) 0.1822(7) 0.37745(18) 0.0343(10) Uani 0.851(9) 1 d D . P A 1
C8 C 0.4711(4) -0.0125(8) 0.4136(2) 0.0410(11) Uani 0.851(9) 1 d D . P A 1
H8 H 0.413218 -0.142338 0.408523 0.049 Uiso 0.851(9) 1 calc R U P A 1
C9 C 0.5839(4) -0.0371(8) 0.4529(2) 0.0394(10) Uani 0.851(9) 1 d D . P A 1
H9 H 0.595402 -0.18208 0.471168 0.047 Uiso 0.851(9) 1 calc R U P A 1
C10 C 0.6912(4) 0.1292(7) 0.47130(15) 0.0337(8) Uani 0.851(9) 1 d D . P A 1
C11 C 0.7666(5) 0.1073(8) 0.52663(16) 0.0403(11) Uani 0.851(9) 1 d D . P A 1
H11 H 0.751196 -0.021628 0.548867 0.048 Uiso 0.851(9) 1 calc R U P A 1
C12 C 0.8622(5) 0.2664(9) 0.54982(17) 0.0428(11) Uani 0.851(9) 1 d D . P A 1
H12 H 0.910928 0.248062 0.587595 0.051 Uiso 0.851(9) 1 calc R U P A 1
C13 C 0.8865(4) 0.4528(9) 0.51758(16) 0.0419(10) Uani 0.851(9) 1 d D . P A 1
H13 H 0.950691 0.56547 0.533412 0.05 Uiso 0.851(9) 1 calc R U P A 1
C14 C 0.8172(4) 0.4753(7) 0.46206(15) 0.0353(9) Uani 0.851(9) 1 d D . P A 1
H14 H 0.834946 0.604 0.440222 0.042 Uiso 0.851(9) 1 calc R U P A 1
C15 C 0.7222(4) 0.3138(7) 0.43751(12) 0.0315(8) Uani 0.851(9) 1 d D . P A 1
C16 C 0.7076(3) 0.1228(7) 0.33987(13) 0.0324(8) Uani 0.851(9) 1 d D . P A 1
H16C H 0.721536 -0.0186 0.363101 0.039 Uiso 0.851(9) 1 calc R U P A 1
H16D H 0.641199 0.091909 0.304621 0.039 Uiso 0.851(9) 1 calc R U P A 1
C17 C 0.8391(3) 0.2105(8) 0.32647(11) 0.0319(8) Uani 0.851(9) 1 d D . P A 1
C18 C 0.8251(3) 0.4704(7) 0.32704(12) 0.0332(8) Uani 0.851(9) 1 d D . P A 1
F1 F 0.8664(2) 0.1398(5) 0.27591(8) 0.0423(8) Uani 0.851(9) 1 d D . P A 1
F2 F 0.94791(19) 0.1496(5) 0.36686(9) 0.0424(8) Uani 0.851(9) 1 d D . P A 1
O1 O 0.7187(2) 0.5270(5) 0.35090(11) 0.0322(6) Uani 0.851(9) 1 d D . P A 1
O2 O 0.8951(2) 0.6092(6) 0.30942(12) 0.0454(8) Uani 0.851(9) 1 d D . P A 1
C1A C 0.6605(16) 0.232(4) 0.3712(7) 0.031(3) Uani 0.149(9) 1 d D U P A 2
C2A C 0.5080(16) 0.267(4) 0.3593(9) 0.027(3) Uani 0.149(9) 1 d D U P A 2
C3A C 0.452(2) 0.444(4) 0.3250(11) 0.036(5) Uani 0.149(9) 1 d D U P A 2
H3A H 0.508635 0.549093 0.310067 0.043 Uiso 0.149(9) 1 calc R U P A 2
C4A C 0.311(2) 0.470(5) 0.3120(15) 0.039(5) Uani 0.149(9) 1 d D U P A 2
H4A H 0.27374 0.605076 0.293136 0.047 Uiso 0.149(9) 1 calc R U P A 2
C5A C 0.226(3) 0.304(4) 0.3259(15) 0.031(4) Uani 0.149(9) 1 d D U P A 2
H5A H 0.131318 0.315826 0.313411 0.037 Uiso 0.149(9) 1 calc R U P A 2
C6A C 0.282(2) 0.119(4) 0.3587(15) 0.035(5) Uani 0.149(9) 1 d D U P A 2
H6A H 0.225242 0.004452 0.36978 0.041 Uiso 0.149(9) 1 calc R U P A 2
C7A C 0.4244(19) 0.100(3) 0.3756(9) 0.025(4) Uani 0.149(9) 1 d D U P A 2
C8A C 0.468(2) -0.086(4) 0.4142(12) 0.031(4) Uani 0.149(9) 1 d D U P A 2
H8A H 0.403898 -0.20659 0.412698 0.037 Uiso 0.149(9) 1 calc R U P A 2
C9A C 0.583(2) -0.120(4) 0.4519(10) 0.028(4) Uani 0.149(9) 1 d D U P A 2
H9A H 0.594308 -0.266696 0.469133 0.034 Uiso 0.149(9) 1 calc R U P A 2
C10A C 0.689(2) 0.043(4) 0.4689(8) 0.028(4) Uani 0.149(9) 1 d D U P A 2
C11A C 0.758(3) 0.024(4) 0.5256(9) 0.035(5) Uani 0.149(9) 1 d D U P A 2
H11A H 0.735184 -0.095882 0.549042 0.042 Uiso 0.149(9) 1 calc R U P A 2
C12A C 0.857(3) 0.176(4) 0.5473(10) 0.034(5) Uani 0.149(9) 1 d D U P A 2
H12A H 0.907704 0.152888 0.584611 0.041 Uiso 0.149(9) 1 calc R U P A 2
C13A C 0.886(3) 0.361(4) 0.5164(10) 0.037(5) Uani 0.149(9) 1 d D U P A 2
H13A H 0.950146 0.472231 0.533145 0.044 Uiso 0.149(9) 1 calc R U P A 2
C14A C 0.818(2) 0.386(4) 0.4588(8) 0.029(4) Uani 0.149(9) 1 d D U P A 2
H14A H 0.836938 0.512136 0.436428 0.035 Uiso 0.149(9) 1 calc R U P A 2
C15A C 0.7218(19) 0.222(4) 0.4360(7) 0.026(3) Uani 0.149(9) 1 d D U P A 2
C16A C 0.7036(17) 0.017(4) 0.3396(7) 0.032(3) Uani 0.149(9) 1 d D U P A 2
H16E H 0.714674 -0.119668 0.364588 0.039 Uiso 0.149(9) 1 calc R U P A 2
H16F H 0.637127 -0.017454 0.304563 0.039 Uiso 0.149(9) 1 calc R U P A 2
C17A C 0.8366(16) 0.093(5) 0.3258(7) 0.037(3) Uani 0.149(9) 1 d D U P A 2
C18A C 0.8267(16) 0.354(5) 0.3229(8) 0.037(3) Uani 0.149(9) 1 d D U P A 2
F1A F 0.8641(13) 0.008(5) 0.2767(5) 0.047(4) Uani 0.149(9) 1 d D U P A 2
F2A F 0.9427(13) 0.031(4) 0.3675(6) 0.047(4) Uani 0.149(9) 1 d D U P A 2
O1A O 0.7206(14) 0.427(4) 0.3469(7) 0.036(3) Uani 0.149(9) 1 d D U P A 2
O2A O 0.8991(15) 0.486(5) 0.3043(8) 0.052(4) Uani 0.149(9) 1 d D U P A 2



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
C2B C3B 1.390(4) . ?
C2B C7B 1.408(3) . ?
C2B C1B 1.522(3) . ?
C3B C4B 1.390(3) . ?
C3B H3B 0.95 . ?
C4B C5B 1.381(4) . ?
C4B H4B 0.95 . ?
C5B C6B 1.386(4) . ?
C5B H5B 0.95 . ?
C6B C7B 1.407(3) . ?
C6B H6B 0.95 . ?
C7B C8B 1.460(4) . ?
C8B C9B 1.337(4) . ?
C8B H8B 0.95 . ?
C9B C10B 1.464(3) . ?
C9B H9B 0.95 . ?
C10B C11B 1.401(3) . ?
C10B C15B 1.408(3) . ?
C11B C12B 1.380(4) . ?
C11B H11B 0.95 . ?
C12B C13B 1.379(4) . ?
C12B H12B 0.95 . ?
C13B C14B 1.393(3) . ?
C13B H13B 0.95 . ?
C14B C15B 1.397(3) . ?
C14B H14B 0.95 . ?
C15B C1B 1.529(3) . ?
C1B O1B 1.466(3) . ?
C1B C16B 1.554(4) . ?
C16B C17B 1.502(3) . ?
C16B H16A 0.99 . ?
C16B H16B 0.99 . ?
C17B F1B 1.351(3) . ?
C17B F2B 1.369(3) . ?
C17B C18B 1.526(5) . ?
C18B O2B 1.194(3) . ?
C18B O1B 1.342(3) . ?
C1 O1 1.470(3) . ?
C1 C2 1.524(4) . ?
C1 C15 1.528(4) . ?
C1 C16 1.555(4) . ?
C2 C3 1.385(5) . ?
C2 C7 1.412(4) . ?
C3 C4 1.389(4) . ?
C3 H3 0.95 . ?
C4 C5 1.378(6) . ?
C4 H4 0.95 . ?
C5 C6 1.385(6) . ?
C5 H5 0.95 . ?
C6 C7 1.407(4) . ?
C6 H6 0.95 . ?
C7 C8 1.453(5) . ?
C8 C9 1.341(5) . ?
C8 H8 0.95 . ?
C9 C10 1.458(5) . ?
C9 H9 0.95 . ?
C10 C11 1.403(4) . ?
C10 C15 1.415(4) . ?
C11 C12 1.378(6) . ?
C11 H11 0.95 . ?
C12 C13 1.380(6) . ?
C12 H12 0.95 . ?
C13 C14 1.386(4) . ?
C13 H13 0.95 . ?
C14 C15 1.393(5) . ?
C14 H14 0.95 . ?
C16 C17 1.506(4) . ?
C16 H16C 0.99 . ?
C16 H16D 0.99 . ?
C17 F1 1.351(3) . ?
C17 F2 1.367(3) . ?
C17 C18 1.524(5) . ?
C18 O2 1.199(4) . ?
C18 O1 1.342(3) . ?
C1A O1A 1.456(18) . ?
C1A C2A 1.521(18) . ?
C1A C15A 1.557(18) . ?
C1A C16A 1.57(2) . ?
C2A C3A 1.38(2) . ?
C2A C7A 1.386(19) . ?
C3A C4A 1.40(2) . ?
C3A H3A 0.95 . ?
C4A C5A 1.37(2) . ?
C4A H4A 0.95 . ?
C5A C6A 1.40(2) . ?
C5A H5A 0.95 . ?
C6A C7A 1.41(2) . ?
C6A H6A 0.95 . ?
C7A C8A 1.44(2) . ?
C8A C9A 1.340(19) . ?
C8A H8A 0.95 . ?
C9A C10A 1.44(2) . ?
C9A H9A 0.95 . ?
C10A C15A 1.384(19) . ?
C10A C11A 1.406(19) . ?
C11A C12A 1.37(2) . ?
C11A H11A 0.95 . ?
C12A C13A 1.37(2) . ?
C12A H12A 0.95 . ?
C13A C14A 1.43(2) . ?
C13A H13A 0.95 . ?
C14A C15A 1.396(19) . ?
C14A H14A 0.95 . ?
C16A C17A 1.503(18) . ?
C16A H16E 0.99 . ?
C16A H16F 0.99 . ?
C17A F1A 1.348(17) . ?
C17A F2A 1.370(17) . ?
C17A C18A 1.52(2) . ?
C18A O2A 1.200(19) . ?
C18A O1A 1.369(18) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3B C2B C7B 119.7(2) . . ?
C3B C2B C1B 120.2(2) . . ?
C7B C2B C1B 119.8(2) . . ?
C4B C3B C2B 121.0(2) . . ?
C4B C3B H3B 119.5 . . ?
C2B C3B H3B 119.5 . . ?
C5B C4B C3B 120.0(3) . . ?
C5B C4B H4B 120 . . ?
C3B C4B H4B 120 . . ?
C4B C5B C6B 119.5(2) . . ?
C4B C5B H5B 120.2 . . ?
C6B C5B H5B 120.2 . . ?
C5B C6B C7B 121.6(2) . . ?
C5B C6B H6B 119.2 . . ?
C7B C6B H6B 119.2 . . ?
C6B C7B C2B 118.1(2) . . ?
C6B C7B C8B 116.8(2) . . ?
C2B C7B C8B 125.1(2) . . ?
C9B C8B C7B 129.6(2) . . ?
C9B C8B H8B 115.2 . . ?
C7B C8B H8B 115.2 . . ?
C8B C9B C10B 128.1(2) . . ?
C8B C9B H9B 115.9 . . ?
C10B C9B H9B 115.9 . . ?
C11B C10B C15B 118.5(2) . . ?
C11B C10B C9B 117.1(2) . . ?
C15B C10B C9B 124.4(2) . . ?
C12B C11B C10B 121.8(2) . . ?
C12B C11B H11B 119.1 . . ?
C10B C11B H11B 119.1 . . ?
C13B C12B C11B 119.5(2) . . ?
C13B C12B H12B 120.2 . . ?
C11B C12B H12B 120.2 . . ?
C12B C13B C14B 119.9(2) . . ?
C12B C13B H13B 120 . . ?
C14B C13B H13B 120 . . ?
C13B C14B C15B 121.0(2) . . ?
C13B C14B H14B 119.5 . . ?
C15B C14B H14B 119.5 . . ?
C14B C15B C10B 119.0(2) . . ?
C14B C15B C1B 120.3(2) . . ?
C10B C15B C1B 120.5(2) . . ?
O1B C1B C2B 107.14(19) . . ?
O1B C1B C15B 107.39(18) . . ?
C2B C1B C15B 113.93(18) . . ?
O1B C1B C16B 103.48(17) . . ?
C2B C1B C16B 111.96(19) . . ?
C15B C1B C16B 112.1(2) . . ?
C17B C16B C1B 102.3(2) . . ?
C17B C16B H16A 111.3 . . ?
C1B C16B H16A 111.3 . . ?
C17B C16B H16B 111.3 . . ?
C1B C16B H16B 111.3 . . ?
H16A C16B H16B 109.2 . . ?
F1B C17B F2B 106.1(2) . . ?
F1B C17B C16B 114.9(2) . . ?
F2B C17B C16B 112.5(2) . . ?
F1B C17B C18B 110.5(2) . . ?
F2B C17B C18B 108.1(2) . . ?
C16B C17B C18B 104.7(2) . . ?
O2B C18B O1B 123.5(3) . . ?
O2B C18B C17B 127.7(3) . . ?
O1B C18B C17B 108.8(2) . . ?
C18B O1B C1B 111.6(2) . . ?
O1 C1 C2 106.7(2) . . ?
O1 C1 C15 106.9(2) . . ?
C2 C1 C15 114.8(2) . . ?
O1 C1 C16 103.5(2) . . ?
C2 C1 C16 111.5(2) . . ?
C15 C1 C16 112.6(3) . . ?
C3 C2 C7 119.4(3) . . ?
C3 C2 C1 120.5(3) . . ?
C7 C2 C1 119.7(3) . . ?
C2 C3 C4 121.3(3) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
C5 C4 C3 119.9(4) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 119.7(3) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C5 C6 C7 121.5(3) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 H6 119.3 . . ?
C6 C7 C2 118.1(3) . . ?
C6 C7 C8 116.9(3) . . ?
C2 C7 C8 125.0(3) . . ?
C9 C8 C7 129.9(4) . . ?
C9 C8 H8 115 . . ?
C7 C8 H8 115 . . ?
C8 C9 C10 128.6(4) . . ?
C8 C9 H9 115.7 . . ?
C10 C9 H9 115.7 . . ?
C11 C10 C15 117.9(3) . . ?
C11 C10 C9 117.7(3) . . ?
C15 C10 C9 124.3(3) . . ?
C12 C11 C10 122.2(4) . . ?
C12 C11 H11 118.9 . . ?
C10 C11 H11 118.9 . . ?
C11 C12 C13 119.3(3) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 H12 120.4 . . ?
C12 C13 C14 119.9(4) . . ?
C12 C13 H13 120 . . ?
C14 C13 H13 120 . . ?
C13 C14 C15 121.6(3) . . ?
C13 C14 H14 119.2 . . ?
C15 C14 H14 119.2 . . ?
C14 C15 C10 118.8(3) . . ?
C14 C15 C1 120.7(3) . . ?
C10 C15 C1 120.3(3) . . ?
C17 C16 C1 102.4(3) . . ?
C17 C16 H16C 111.3 . . ?
C1 C16 H16C 111.3 . . ?
C17 C16 H16D 111.3 . . ?
C1 C16 H16D 111.3 . . ?
H16C C16 H16D 109.2 . . ?
F1 C17 F2 106.4(2) . . ?
F1 C17 C16 114.6(3) . . ?
F2 C17 C16 112.5(3) . . ?
F1 C17 C18 110.3(3) . . ?
F2 C17 C18 108.4(3) . . ?
C16 C17 C18 104.5(3) . . ?
O2 C18 O1 123.2(4) . . ?
O2 C18 C17 127.5(3) . . ?
O1 C18 C17 109.3(3) . . ?
C18 O1 C1 111.3(3) . . ?
O1A C1A C2A 107.5(14) . . ?
O1A C1A C15A 107.9(13) . . ?
C2A C1A C15A 113.1(14) . . ?
O1A C1A C16A 105.2(12) . . ?
C2A C1A C16A 112.0(13) . . ?
C15A C1A C16A 110.7(13) . . ?
C3A C2A C7A 119.4(15) . . ?
C3A C2A C1A 120.0(16) . . ?
C7A C2A C1A 119.9(15) . . ?
C2A C3A C4A 120.1(18) . . ?
C2A C3A H3A 120 . . ?
C4A C3A H3A 120 . . ?
C5A C4A C3A 121(2) . . ?
C5A C4A H4A 119.4 . . ?
C3A C4A H4A 119.4 . . ?
C4A C5A C6A 119(2) . . ?
C4A C5A H5A 120.7 . . ?
C6A C5A H5A 120.7 . . ?
C5A C6A C7A 120(2) . . ?
C5A C6A H6A 119.9 . . ?
C7A C6A H6A 119.9 . . ?
C2A C7A C6A 120.0(16) . . ?
C2A C7A C8A 125.4(17) . . ?
C6A C7A C8A 114.3(18) . . ?
C9A C8A C7A 132(2) . . ?
C9A C8A H8A 114.2 . . ?
C7A C8A H8A 114.2 . . ?
C8A C9A C10A 126.9(19) . . ?
C8A C9A H9A 116.5 . . ?
C10A C9A H9A 116.5 . . ?
C15A C10A C11A 118.8(16) . . ?
C15A C10A C9A 125.5(16) . . ?
C11A C10A C9A 115.5(17) . . ?
C12A C11A C10A 120.6(19) . . ?
C12A C11A H11A 119.7 . . ?
C10A C11A H11A 119.7 . . ?
C11A C12A C13A 121.4(19) . . ?
C11A C12A H12A 119.3 . . ?
C13A C12A H12A 119.3 . . ?
C12A C13A C14A 119.2(18) . . ?
C12A C13A H13A 120.4 . . ?
C14A C13A H13A 120.4 . . ?
C15A C14A C13A 118.8(17) . . ?
C15A C14A H14A 120.6 . . ?
C13A C14A H14A 120.6 . . ?
C10A C15A C14A 120.9(15) . . ?
C10A C15A C1A 120.1(14) . . ?
C14A C15A C1A 118.8(15) . . ?
C17A C16A C1A 101.7(13) . . ?
C17A C16A H16E 111.4 . . ?
C1A C16A H16E 111.4 . . ?
C17A C16A H16F 111.4 . . ?
C1A C16A H16F 111.4 . . ?
H16E C16A H16F 109.3 . . ?
F1A C17A F2A 106.0(13) . . ?
F1A C17A C16A 114.3(15) . . ?
F2A C17A C16A 111.5(14) . . ?
F1A C17A C18A 110.8(15) . . ?
F2A C17A C18A 109.6(15) . . ?
C16A C17A C18A 104.7(13) . . ?
O2A C18A O1A 122(2) . . ?
O2A C18A C17A 128.2(18) . . ?
O1A C18A C17A 109.9(13) . . ?
C18A O1A C1A 109.6(14) . . ?

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
C7B C2B C3B C4B 0.7(4) . . . . ?
C1B C2B C3B C4B 174.5(2) . . . . ?
C2B C3B C4B C5B -2.5(4) . . . . ?
C3B C4B C5B C6B 1.5(4) . . . . ?
C4B C5B C6B C7B 1.2(4) . . . . ?
C5B C6B C7B C2B -2.8(4) . . . . ?
C5B C6B C7B C8B 177.0(2) . . . . ?
C3B C2B C7B C6B 1.8(3) . . . . ?
C1B C2B C7B C6B -171.9(2) . . . . ?
C3B C2B C7B C8B -177.9(2) . . . . ?
C1B C2B C7B C8B 8.3(3) . . . . ?
C6B C7B C8B C9B -154.1(3) . . . . ?
C2B C7B C8B C9B 25.7(4) . . . . ?
C7B C8B C9B C10B 1.7(4) . . . . ?
C8B C9B C10B C11B 152.2(3) . . . . ?
C8B C9B C10B C15B -25.8(4) . . . . ?
C15B C10B C11B C12B 3.8(4) . . . . ?
C9B C10B C11B C12B -174.3(2) . . . . ?
C10B C11B C12B C13B -0.3(4) . . . . ?
C11B C12B C13B C14B -1.8(4) . . . . ?
C12B C13B C14B C15B 0.2(4) . . . . ?
C13B C14B C15B C10B 3.3(4) . . . . ?
C13B C14B C15B C1B -172.2(2) . . . . ?
C11B C10B C15B C14B -5.2(3) . . . . ?
C9B C10B C15B C14B 172.8(2) . . . . ?
C11B C10B C15B C1B 170.3(2) . . . . ?
C9B C10B C15B C1B -11.7(3) . . . . ?
C3B C2B C1B O1B 4.6(3) . . . . ?
C7B C2B C1B O1B 178.29(19) . . . . ?
C3B C2B C1B C15B 123.2(2) . . . . ?
C7B C2B C1B C15B -63.1(3) . . . . ?
C3B C2B C1B C16B -108.2(3) . . . . ?
C7B C2B C1B C16B 65.5(3) . . . . ?
C14B C15B C1B O1B -0.1(3) . . . . ?
C10B C15B C1B O1B -175.5(2) . . . . ?
C14B C15B C1B C2B -118.6(2) . . . . ?
C10B C15B C1B C2B 66.0(3) . . . . ?
C14B C15B C1B C16B 112.9(3) . . . . ?
C10B C15B C1B C16B -62.5(3) . . . . ?
O1B C1B C16B C17B 29.7(2) . . . . ?
C2B C1B C16B C17B 144.72(19) . . . . ?
C15B C1B C16B C17B -85.8(2) . . . . ?
C1B C16B C17B F1B -148.0(2) . . . . ?
C1B C16B C17B F2B 90.5(3) . . . . ?
C1B C16B C17B C18B -26.6(2) . . . . ?
F1B C17B C18B O2B -42.0(4) . . . . ?
F2B C17B C18B O2B 73.7(3) . . . . ?
C16B C17B C18B O2B -166.2(3) . . . . ?
F1B C17B C18B O1B 138.60(19) . . . . ?
F2B C17B C18B O1B -105.7(2) . . . . ?
C16B C17B C18B O1B 14.4(3) . . . . ?
O2B C18B O1B C1B -173.9(2) . . . . ?
C17B C18B O1B C1B 5.6(3) . . . . ?
C2B C1B O1B C18B -140.96(19) . . . . ?
C15B C1B O1B C18B 96.3(2) . . . . ?
C16B C1B O1B C18B -22.5(2) . . . . ?
O1 C1 C2 C3 5.6(4) . . . . ?
C15 C1 C2 C3 123.8(4) . . . . ?
C16 C1 C2 C3 -106.7(4) . . . . ?
O1 C1 C2 C7 179.2(3) . . . . ?
C15 C1 C2 C7 -62.6(4) . . . . ?
C16 C1 C2 C7 66.9(4) . . . . ?
C7 C2 C3 C4 -0.4(6) . . . . ?
C1 C2 C3 C4 173.1(4) . . . . ?
C2 C3 C4 C5 -1.6(7) . . . . ?
C3 C4 C5 C6 1.1(8) . . . . ?
C4 C5 C6 C7 1.5(8) . . . . ?
C5 C6 C7 C2 -3.5(7) . . . . ?
C5 C6 C7 C8 177.3(5) . . . . ?
C3 C2 C7 C6 2.9(6) . . . . ?
C1 C2 C7 C6 -170.7(4) . . . . ?
C3 C2 C7 C8 -177.9(4) . . . . ?
C1 C2 C7 C8 8.5(6) . . . . ?
C6 C7 C8 C9 -155.6(6) . . . . ?
C2 C7 C8 C9 25.3(8) . . . . ?
C7 C8 C9 C10 1.1(9) . . . . ?
C8 C9 C10 C11 153.7(5) . . . . ?
C8 C9 C10 C15 -24.8(7) . . . . ?
C15 C10 C11 C12 4.3(6) . . . . ?
C9 C10 C11 C12 -174.4(4) . . . . ?
C10 C11 C12 C13 -0.8(7) . . . . ?
C11 C12 C13 C14 -1.5(7) . . . . ?
C12 C13 C14 C15 0.2(6) . . . . ?
C13 C14 C15 C10 3.4(6) . . . . ?
C13 C14 C15 C1 -171.8(4) . . . . ?
C11 C10 C15 C14 -5.4(5) . . . . ?
C9 C10 C15 C14 173.1(4) . . . . ?
C11 C10 C15 C1 169.7(4) . . . . ?
C9 C10 C15 C1 -11.7(5) . . . . ?
O1 C1 C15 C14 -1.7(4) . . . . ?
C2 C1 C15 C14 -119.7(4) . . . . ?
C16 C1 C15 C14 111.3(4) . . . . ?
O1 C1 C15 C10 -176.7(3) . . . . ?
C2 C1 C15 C10 65.2(4) . . . . ?
C16 C1 C15 C10 -63.8(4) . . . . ?
O1 C1 C16 C17 29.4(3) . . . . ?
C2 C1 C16 C17 143.7(3) . . . . ?
C15 C1 C16 C17 -85.6(3) . . . . ?
C1 C16 C17 F1 -146.7(3) . . . . ?
C1 C16 C17 F2 91.5(3) . . . . ?
C1 C16 C17 C18 -25.9(3) . . . . ?
F1 C17 C18 O2 -42.7(4) . . . . ?
F2 C17 C18 O2 73.4(4) . . . . ?
C16 C17 C18 O2 -166.4(3) . . . . ?
F1 C17 C18 O1 137.1(2) . . . . ?
F2 C17 C18 O1 -106.7(3) . . . . ?
C16 C17 C18 O1 13.5(3) . . . . ?
O2 C18 O1 C1 -173.8(3) . . . . ?
C17 C18 O1 C1 6.3(3) . . . . ?
C2 C1 O1 C18 -140.5(3) . . . . ?
C15 C1 O1 C18 96.2(3) . . . . ?
C16 C1 O1 C18 -22.8(3) . . . . ?
O1A C1A C2A C3A 7(2) . . . . ?
C15A C1A C2A C3A 126(2) . . . . ?
C16A C1A C2A C3A -108(2) . . . . ?
O1A C1A C2A C7A 177.0(17) . . . . ?
C15A C1A C2A C7A -64(2) . . . . ?
C16A C1A C2A C7A 62(2) . . . . ?
C7A C2A C3A C4A 7(4) . . . . ?
C1A C2A C3A C4A 177(2) . . . . ?
C2A C3A C4A C5A -9(5) . . . . ?
C3A C4A C5A C6A 7(5) . . . . ?
C4A C5A C6A C7A -2(5) . . . . ?
C3A C2A C7A C6A -3(3) . . . . ?
C1A C2A C7A C6A -173(2) . . . . ?
C3A C2A C7A C8A -176(2) . . . . ?
C1A C2A C7A C8A 14(3) . . . . ?
C5A C6A C7A C2A 0(4) . . . . ?
C5A C6A C7A C8A 174(3) . . . . ?
C2A C7A C8A C9A 17(5) . . . . ?
C6A C7A C8A C9A -157(3) . . . . ?
C7A C8A C9A C10A 9(5) . . . . ?
C8A C9A C10A C15A -27(4) . . . . ?
C8A C9A C10A C11A 147(3) . . . . ?
C15A C10A C11A C12A -2(4) . . . . ?
C9A C10A C11A C12A -177(2) . . . . ?
C10A C11A C12A C13A 5(4) . . . . ?
C11A C12A C13A C14A -5(4) . . . . ?
C12A C13A C14A C15A 1(3) . . . . ?
C11A C10A C15A C14A -2(3) . . . . ?
C9A C10A C15A C14A 173(2) . . . . ?
C11A C10A C15A C1A 173(2) . . . . ?
C9A C10A C15A C1A -13(3) . . . . ?
C13A C14A C15A C10A 2(3) . . . . ?
C13A C14A C15A C1A -173(2) . . . . ?
O1A C1A C15A C10A -175.3(16) . . . . ?
C2A C1A C15A C10A 66(2) . . . . ?
C16A C1A C15A C10A -61(2) . . . . ?
O1A C1A C15A C14A 0(2) . . . . ?
C2A C1A C15A C14A -119.2(19) . . . . ?
C16A C1A C15A C14A 114.2(18) . . . . ?
O1A C1A C16A C17A 29.4(15) . . . . ?
C2A C1A C16A C17A 145.8(14) . . . . ?
C15A C1A C16A C17A -86.9(15) . . . . ?
C1A C16A C17A F1A -147.5(15) . . . . ?
C1A C16A C17A F2A 92.4(16) . . . . ?
C1A C16A C17A C18A -26.1(16) . . . . ?
F1A C17A C18A O2A -43(3) . . . . ?
F2A C17A C18A O2A 74(3) . . . . ?
C16A C17A C18A O2A -167(2) . . . . ?
F1A C17A C18A O1A 138.5(15) . . . . ?
F2A C17A C18A O1A -104.9(16) . . . . ?
C16A C17A C18A O1A 15(2) . . . . ?
O2A C18A O1A C1A -173.8(18) . . . . ?
C17A C18A O1A C1A 5(2) . . . . ?
C2A C1A O1A C18A -141.1(16) . . . . ?
C15A C1A O1A C18A 96.6(17) . . . . ?
C16A C1A O1A C18A -21.6(17) . . . . ?


#----------------------------------------------------------------------------#
#                   VALIDATION REPLY FORM                                    #
#----------------------------------------------------------------------------#

_vrf_PLAT089_23DK001_RG-41       
;
PROBLEM: Poor Data / Parameter Ratio (Zmax < 18) ........       5.51 Note  
RESPONSE: The structure is refined using the super cell, and therefore
the SAME restraints were used in the refinement to reduce the number of 
parameters on the refinement. Checkcif is unable to detect that. 
;

#----------------------------------------------------------------------------#
#                   SHELX RES FILE                                           #
#----------------------------------------------------------------------------#

