# Electronic Supplementary Material (ESI) for ChemComm.
# 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_2019_02_19_2
_database_code_depnum_ccdc_archive 'CCDC 2022129'
loop_
_audit_author_name
_audit_author_address
'Keisuke Asano'
;Kyoto University
Japan
;
_audit_update_record             
;
2020-08-07 deposited with the CCDC.	2020-08-31 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C14 H14 Br F3 O3'
_chemical_formula_moiety         'C14 H14 Br F3 O3'
_chemical_formula_weight         367.16
_chemical_melting_point          ?
_chemical_absolute_configuration ad

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_Int_Tables_number      19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2+X,1/2-Y,-Z
3 -X,1/2+Y,1/2-Z
4 1/2-X,-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   8.1811(5)
_cell_length_b                   17.8856(12)
_cell_length_c                   21.2028(14)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     3102.5(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    21629
_cell_measurement_theta_min      3.10
_cell_measurement_theta_max      28.70
_cell_measurement_temperature    293
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.230
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1472.00
_exptl_absorpt_coefficient_mu    2.695
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.367
_exptl_absorpt_correction_T_max  0.538

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      293
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB mini'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 6.827
_diffrn_reflns_number            30843
_diffrn_reflns_av_R_equivalents  0.0579
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             7116
_reflns_number_gt                3945
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0528
_refine_ls_wR_factor_ref         0.1186
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         7116
_refine_ls_number_parameters     379
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0333P)²+1.8274P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.450
_refine_diff_density_min         -0.630
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  3110 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.019(11)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
Br Br -0.2901 2.4595
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.52157(10) 0.70672(3) 0.53789(3) 0.1167(3) Uani 1.0 4 d . . .
Br2 Br 1.08118(13) 0.44320(4) 0.47548(4) 0.1368(4) Uani 1.0 4 d . . .
F2 F 1.4961(4) 0.47014(17) 0.75409(18) 0.0949(10) Uani 1.0 4 d . . .
F4 F 0.7255(4) 0.65935(18) 0.83081(16) 0.0917(10) Uani 1.0 4 d . . .
F5 F 1.4435(4) 0.3875(2) 0.68340(15) 0.1013(11) Uani 1.0 4 d . . .
F32 F 1.5888(4) 0.35861(19) 0.76436(17) 0.1040(11) Uani 1.0 4 d . . .
F33 F 0.8657(5) 0.59742(18) 0.89817(18) 0.1084(12) Uani 1.0 4 d . . .
F34 F 0.7359(4) 0.6960(2) 0.92682(15) 0.1017(11) Uani 1.0 4 d . . .
O1 O 1.0530(4) 0.67588(15) 0.81663(13) 0.0529(8) Uani 1.0 4 d . . .
O4 O 0.8954(5) 0.40380(17) 0.66637(16) 0.0734(10) Uani 1.0 4 d . . .
O6 O 1.1223(6) 0.7410(2) 0.67302(16) 0.0921(13) Uani 1.0 4 d . . .
O29 O 1.2708(5) 0.30072(17) 0.76835(15) 0.0729(10) Uani 1.0 4 d . . .
O30 O 0.9063(4) 0.78217(16) 0.84582(13) 0.0621(8) Uani 1.0 4 d . . .
O31 O 1.1846(4) 0.42418(16) 0.75839(13) 0.0549(8) Uani 1.0 4 d . . .
C1 C 1.1672(6) 0.6213(3) 0.6318(3) 0.0604(13) Uani 1.0 4 d . . .
C2 C 1.1799(6) 0.6792(3) 0.6818(3) 0.0604(13) Uani 1.0 4 d . . .
C3 C 0.8694(6) 0.4632(3) 0.6917(2) 0.0547(12) Uani 1.0 4 d . . .
C4 C 0.7629(6) 0.5954(3) 0.6798(3) 0.0580(12) Uani 1.0 4 d . . .
C5 C 0.6254(7) 0.6313(3) 0.5864(3) 0.0674(14) Uani 1.0 4 d . . .
C6 C 1.3222(6) 0.7084(4) 0.8533(3) 0.0728(14) Uani 1.0 4 d . . .
C7 C 1.2080(6) 0.7083(3) 0.7979(2) 0.0566(11) Uani 1.0 4 d . . .
C8 C 0.6847(6) 0.6495(3) 0.6451(3) 0.0630(13) Uani 1.0 4 d . . .
C9 C 0.9230(6) 0.4783(3) 0.7585(2) 0.0585(12) Uani 1.0 4 d . . .
C10 C 0.7812(6) 0.5231(3) 0.6565(2) 0.0529(11) Uani 1.0 4 d . . .
C11 C 1.0274(6) 0.4183(3) 0.7891(2) 0.0549(11) Uani 1.0 4 d . . .
C12 C 0.7167(7) 0.5070(3) 0.5976(3) 0.0633(13) Uani 1.0 4 d . . .
C13 C 0.9757(6) 0.7139(3) 0.86610(19) 0.0555(11) Uani 1.0 4 d . . .
C14 C 0.8234(8) 0.6663(3) 0.8801(3) 0.0730(15) Uani 1.0 4 d . . .
C15 C 1.3055(6) 0.3753(3) 0.7815(2) 0.0583(12) Uani 1.0 4 d . . .
C16 C 1.3302(6) 0.3832(3) 0.8520(3) 0.0659(13) Uani 1.0 4 d . . .
C17 C 0.6379(7) 0.5594(3) 0.5627(3) 0.0757(15) Uani 1.0 4 d . . .
C18 C 1.0580(7) 0.5871(3) 0.5299(3) 0.0743(14) Uani 1.0 4 d . . .
C19 C 1.0800(7) 0.6389(3) 0.5769(2) 0.0680(14) Uani 1.0 4 d . . .
C20 C 1.2309(7) 0.5500(3) 0.6379(3) 0.0679(14) Uani 1.0 4 d . . .
C21 C 1.1689(7) 0.3742(3) 0.8854(3) 0.0754(15) Uani 1.0 4 d . . .
C22 C 1.2511(7) 0.7519(4) 0.9074(3) 0.0811(17) Uani 1.0 4 d . . .
C23 C 1.1220(8) 0.5164(3) 0.5386(3) 0.0773(15) Uani 1.0 4 d . . .
C24 C 1.4587(7) 0.3979(3) 0.7458(3) 0.0776(15) Uani 1.0 4 d . . .
C25 C 1.0840(7) 0.7220(3) 0.9239(2) 0.0756(15) Uani 1.0 4 d . . .
C26 C 1.0443(7) 0.4284(3) 0.8595(2) 0.0712(14) Uani 1.0 4 d . . .
C27 C 1.2665(6) 0.6616(3) 0.7430(2) 0.0684(14) Uani 1.0 4 d . . .
C28 C 1.2081(8) 0.4976(4) 0.5912(3) 0.0826(17) Uani 1.0 4 d . . .
H29 H 1.2651 0.2948 0.7301 0.0875 Uiso 1.0 4 calc R . .
H30 H 0.9783 0.8093 0.8316 0.0745 Uiso 1.0 4 calc R . .
H4 H 0.8041 0.6072 0.7194 0.0696 Uiso 1.0 4 calc R . .
H6A H 1.4257 0.7304 0.8409 0.0874 Uiso 1.0 4 calc R . .
H6B H 1.3428 0.6573 0.8665 0.0874 Uiso 1.0 4 calc R . .
H7 H 1.1903 0.7598 0.7837 0.0680 Uiso 1.0 4 calc R . .
H8 H 0.6723 0.6976 0.6610 0.0756 Uiso 1.0 4 calc R . .
H9A H 0.8261 0.4854 0.7842 0.0703 Uiso 1.0 4 calc R . .
H9B H 0.9838 0.5248 0.7590 0.0703 Uiso 1.0 4 calc R . .
H11 H 0.9801 0.3690 0.7803 0.0659 Uiso 1.0 4 calc R . .
H12 H 0.7276 0.4588 0.5816 0.0760 Uiso 1.0 4 calc R . .
H16A H 1.4064 0.3455 0.8667 0.0791 Uiso 1.0 4 calc R . .
H16B H 1.3758 0.4320 0.8614 0.0791 Uiso 1.0 4 calc R . .
H17 H 0.5934 0.5473 0.5236 0.0908 Uiso 1.0 4 calc R . .
H18 H 1.0016 0.5993 0.4933 0.0891 Uiso 1.0 4 calc R . .
H19 H 1.0362 0.6865 0.5722 0.0816 Uiso 1.0 4 calc R . .
H20 H 1.2897 0.5374 0.6739 0.0814 Uiso 1.0 4 calc R . .
H21A H 1.1835 0.3830 0.9302 0.0904 Uiso 1.0 4 calc R . .
H21B H 1.1297 0.3234 0.8799 0.0904 Uiso 1.0 4 calc R . .
H22A H 1.2429 0.8043 0.8960 0.0973 Uiso 1.0 4 calc R . .
H22B H 1.3225 0.7479 0.9438 0.0973 Uiso 1.0 4 calc R . .
H25A H 1.0320 0.7556 0.9537 0.0907 Uiso 1.0 4 calc R . .
H25B H 1.0956 0.6736 0.9441 0.0907 Uiso 1.0 4 calc R . .
H26A H 0.9395 0.4200 0.8796 0.0855 Uiso 1.0 4 calc R . .
H26B H 1.0783 0.4793 0.8686 0.0855 Uiso 1.0 4 calc R . .
H27A H 1.2503 0.6092 0.7529 0.0820 Uiso 1.0 4 calc R . .
H27B H 1.3828 0.6697 0.7374 0.0820 Uiso 1.0 4 calc R . .
H28 H 1.2510 0.4497 0.5956 0.0991 Uiso 1.0 4 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear-SM Auto 2.0 r15 (Rigaku, 2011)'
_computing_cell_refinement       'CrystalClear-SM Auto 2.0 r15'
_computing_data_reduction        'CrystalClear-SM Auto 2.0 r15'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Br1 C5 1.897(5) yes . .
Br2 C23 1.902(6) yes . .
F2 C24 1.340(7) yes . .
F4 C14 1.322(7) yes . .
F5 C24 1.341(7) yes . .
F32 C24 1.335(7) yes . .
F33 C14 1.335(7) yes . .
F34 C14 1.333(7) yes . .
O1 C7 1.450(6) yes . .
O1 C13 1.401(5) yes . .
O4 C3 1.209(6) yes . .
O6 C2 1.215(6) yes . .
O29 C15 1.393(6) yes . .
O30 C13 1.413(6) yes . .
O31 C11 1.445(5) yes . .
O31 C15 1.407(6) yes . .
C1 C2 1.487(7) yes . .
C1 C19 1.401(7) yes . .
C1 C20 1.384(7) yes . .
C2 C27 1.511(7) yes . .
C3 C9 1.507(7) yes . .
C3 C10 1.491(7) yes . .
C4 C8 1.375(7) yes . .
C4 C10 1.392(7) yes . .
C5 C8 1.374(7) yes . .
C5 C17 1.385(7) yes . .
C6 C7 1.501(7) yes . .
C6 C22 1.505(8) yes . .
C7 C27 1.510(7) yes . .
C9 C11 1.517(7) yes . .
C10 C12 1.385(7) yes . .
C11 C26 1.510(7) yes . .
C12 C17 1.358(7) yes . .
C13 C14 1.539(8) yes . .
C13 C25 1.518(7) yes . .
C15 C16 1.516(7) yes . .
C15 C24 1.519(8) yes . .
C16 C21 1.506(7) yes . .
C18 C19 1.372(7) yes . .
C18 C23 1.380(8) yes . .
C20 C28 1.376(8) yes . .
C21 C26 1.511(8) yes . .
C22 C25 1.509(8) yes . .
C23 C28 1.362(9) yes . .
O29 H29 0.820 no . .
O30 H30 0.820 no . .
C4 H4 0.930 no . .
C6 H6A 0.970 no . .
C6 H6B 0.970 no . .
C7 H7 0.980 no . .
C8 H8 0.930 no . .
C9 H9A 0.970 no . .
C9 H9B 0.970 no . .
C11 H11 0.980 no . .
C12 H12 0.930 no . .
C16 H16A 0.970 no . .
C16 H16B 0.970 no . .
C17 H17 0.930 no . .
C18 H18 0.930 no . .
C19 H19 0.930 no . .
C20 H20 0.930 no . .
C21 H21A 0.970 no . .
C21 H21B 0.970 no . .
C22 H22A 0.970 no . .
C22 H22B 0.970 no . .
C25 H25A 0.970 no . .
C25 H25B 0.970 no . .
C26 H26A 0.970 no . .
C26 H26B 0.970 no . .
C27 H27A 0.970 no . .
C27 H27B 0.970 no . .
C28 H28 0.930 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C7 O1 C13 114.0(4) yes . . .
C11 O31 C15 115.0(4) yes . . .
C2 C1 C19 118.2(5) yes . . .
C2 C1 C20 123.3(5) yes . . .
C19 C1 C20 118.4(5) yes . . .
O6 C2 C1 119.7(5) yes . . .
O6 C2 C27 120.3(5) yes . . .
C1 C2 C27 120.0(4) yes . . .
O4 C3 C9 121.5(4) yes . . .
O4 C3 C10 119.6(4) yes . . .
C9 C3 C10 118.9(4) yes . . .
C8 C4 C10 121.0(5) yes . . .
Br1 C5 C8 118.7(4) yes . . .
Br1 C5 C17 119.7(4) yes . . .
C8 C5 C17 121.5(5) yes . . .
C7 C6 C22 110.9(5) yes . . .
O1 C7 C6 109.3(4) yes . . .
O1 C7 C27 105.5(4) yes . . .
C6 C7 C27 114.0(4) yes . . .
C4 C8 C5 118.8(5) yes . . .
C3 C9 C11 116.1(4) yes . . .
C3 C10 C4 122.8(4) yes . . .
C3 C10 C12 119.0(4) yes . . .
C4 C10 C12 118.2(5) yes . . .
O31 C11 C9 104.9(4) yes . . .
O31 C11 C26 110.8(4) yes . . .
C9 C11 C26 112.9(4) yes . . .
C10 C12 C17 121.9(5) yes . . .
O1 C13 O30 111.9(4) yes . . .
O1 C13 C14 103.9(4) yes . . .
O1 C13 C25 112.7(4) yes . . .
O30 C13 C14 102.3(4) yes . . .
O30 C13 C25 113.4(4) yes . . .
C14 C13 C25 111.7(4) yes . . .
F4 C14 F33 107.3(5) yes . . .
F4 C14 F34 107.4(5) yes . . .
F4 C14 C13 112.9(5) yes . . .
F33 C14 F34 107.1(5) yes . . .
F33 C14 C13 110.9(5) yes . . .
F34 C14 C13 110.9(5) yes . . .
O29 C15 O31 112.5(4) yes . . .
O29 C15 C16 108.3(4) yes . . .
O29 C15 C24 108.8(4) yes . . .
O31 C15 C16 112.3(4) yes . . .
O31 C15 C24 104.0(4) yes . . .
C16 C15 C24 110.9(5) yes . . .
C15 C16 C21 109.7(4) yes . . .
C5 C17 C12 118.6(5) yes . . .
C19 C18 C23 118.2(5) yes . . .
C1 C19 C18 121.2(5) yes . . .
C1 C20 C28 120.6(5) yes . . .
C16 C21 C26 110.6(4) yes . . .
C6 C22 C25 110.1(5) yes . . .
Br2 C23 C18 118.1(4) yes . . .
Br2 C23 C28 119.8(4) yes . . .
C18 C23 C28 122.1(5) yes . . .
F2 C24 F5 106.5(5) yes . . .
F2 C24 F32 106.6(5) yes . . .
F2 C24 C15 112.2(5) yes . . .
F5 C24 F32 107.0(5) yes . . .
F5 C24 C15 112.2(5) yes . . .
F32 C24 C15 111.8(5) yes . . .
C13 C25 C22 112.1(4) yes . . .
C11 C26 C21 110.1(4) yes . . .
C2 C27 C7 113.4(4) yes . . .
C20 C28 C23 119.4(6) yes . . .
C15 O29 H29 109.474 no . . .
C13 O30 H30 109.473 no . . .
C8 C4 H4 119.503 no . . .
C10 C4 H4 119.506 no . . .
C7 C6 H6A 109.456 no . . .
C7 C6 H6B 109.460 no . . .
C22 C6 H6A 109.450 no . . .
C22 C6 H6B 109.451 no . . .
H6A C6 H6B 108.039 no . . .
O1 C7 H7 109.303 no . . .
C6 C7 H7 109.306 no . . .
C27 C7 H7 109.307 no . . .
C4 C8 H8 120.600 no . . .
C5 C8 H8 120.601 no . . .
C3 C9 H9A 108.269 no . . .
C3 C9 H9B 108.277 no . . .
C11 C9 H9A 108.267 no . . .
C11 C9 H9B 108.263 no . . .
H9A C9 H9B 107.387 no . . .
O31 C11 H11 109.397 no . . .
C9 C11 H11 109.404 no . . .
C26 C11 H11 109.383 no . . .
C10 C12 H12 119.058 no . . .
C17 C12 H12 119.052 no . . .
C15 C16 H16A 109.745 no . . .
C15 C16 H16B 109.730 no . . .
C21 C16 H16A 109.720 no . . .
C21 C16 H16B 109.728 no . . .
H16A C16 H16B 108.203 no . . .
C5 C17 H17 120.708 no . . .
C12 C17 H17 120.717 no . . .
C19 C18 H18 120.901 no . . .
C23 C18 H18 120.915 no . . .
C1 C19 H19 119.384 no . . .
C18 C19 H19 119.396 no . . .
C1 C20 H20 119.681 no . . .
C28 C20 H20 119.671 no . . .
C16 C21 H21A 109.538 no . . .
C16 C21 H21B 109.535 no . . .
C26 C21 H21A 109.542 no . . .
C26 C21 H21B 109.534 no . . .
H21A C21 H21B 108.086 no . . .
C6 C22 H22A 109.633 no . . .
C6 C22 H22B 109.639 no . . .
C25 C22 H22A 109.646 no . . .
C25 C22 H22B 109.648 no . . .
H22A C22 H22B 108.151 no . . .
C13 C25 H25A 109.187 no . . .
C13 C25 H25B 109.183 no . . .
C22 C25 H25A 109.181 no . . .
C22 C25 H25B 109.187 no . . .
H25A C25 H25B 107.892 no . . .
C11 C26 H26A 109.645 no . . .
C11 C26 H26B 109.636 no . . .
C21 C26 H26A 109.638 no . . .
C21 C26 H26B 109.638 no . . .
H26A C26 H26B 108.150 no . . .
C2 C27 H27A 108.890 no . . .
C2 C27 H27B 108.879 no . . .
C7 C27 H27A 108.892 no . . .
C7 C27 H27B 108.881 no . . .
H27A C27 H27B 107.733 no . . .
C20 C28 H28 120.276 no . . .
C23 C28 H28 120.293 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C7 O1 C13 O30 74.3(4) no . . . .
C7 O1 C13 C14 -176.0(3) no . . . .
C7 O1 C13 C25 -54.9(4) no . . . .
C13 O1 C7 C6 59.4(5) no . . . .
C13 O1 C7 C27 -177.6(3) no . . . .
C11 O31 C15 O29 67.3(5) no . . . .
C11 O31 C15 C16 -55.1(5) no . . . .
C11 O31 C15 C24 -175.1(3) no . . . .
C15 O31 C11 C9 177.3(3) no . . . .
C15 O31 C11 C26 55.2(5) no . . . .
C2 C1 C19 C18 -177.4(4) no . . . .
C19 C1 C2 O6 -3.6(7) no . . . .
C19 C1 C2 C27 177.4(4) no . . . .
C2 C1 C20 C28 176.7(4) no . . . .
C20 C1 C2 O6 179.3(5) no . . . .
C20 C1 C2 C27 0.3(7) no . . . .
C19 C1 C20 C28 -0.4(7) no . . . .
C20 C1 C19 C18 -0.2(7) no . . . .
O6 C2 C27 C7 27.0(7) no . . . .
C1 C2 C27 C7 -154.0(4) no . . . .
O4 C3 C9 C11 6.7(6) no . . . .
O4 C3 C10 C4 -172.6(4) no . . . .
O4 C3 C10 C12 6.3(7) no . . . .
C9 C3 C10 C4 7.8(6) no . . . .
C9 C3 C10 C12 -173.3(4) no . . . .
C10 C3 C9 C11 -173.8(4) no . . . .
C8 C4 C10 C3 178.2(4) no . . . .
C8 C4 C10 C12 -0.8(7) no . . . .
C10 C4 C8 C5 -0.4(7) no . . . .
Br1 C5 C8 C4 -178.7(3) no . . . .
Br1 C5 C17 C12 178.3(4) no . . . .
C8 C5 C17 C12 -2.6(8) no . . . .
C17 C5 C8 C4 2.1(8) no . . . .
C7 C6 C22 C25 54.7(6) no . . . .
C22 C6 C7 O1 -58.6(6) no . . . .
C22 C6 C7 C27 -176.4(4) no . . . .
O1 C7 C27 C2 77.1(5) no . . . .
C6 C7 C27 C2 -163.0(4) no . . . .
C3 C9 C11 O31 72.3(5) no . . . .
C3 C9 C11 C26 -167.0(4) no . . . .
C3 C10 C12 C17 -178.7(4) no . . . .
C4 C10 C12 C17 0.3(7) no . . . .
O31 C11 C26 C21 -54.4(5) no . . . .
C9 C11 C26 C21 -171.6(4) no . . . .
C10 C12 C17 C5 1.3(8) no . . . .
O1 C13 C14 F4 -59.3(5) no . . . .
O1 C13 C14 F33 61.3(5) no . . . .
O1 C13 C14 F34 -179.9(4) no . . . .
O1 C13 C25 C22 49.5(5) no . . . .
O30 C13 C14 F4 57.3(5) no . . . .
O30 C13 C14 F33 177.8(4) no . . . .
O30 C13 C14 F34 -63.3(5) no . . . .
O30 C13 C25 C22 -79.1(5) no . . . .
C14 C13 C25 C22 166.0(4) no . . . .
C25 C13 C14 F4 179.0(4) no . . . .
C25 C13 C14 F33 -60.5(6) no . . . .
C25 C13 C14 F34 58.3(6) no . . . .
O29 C15 C16 C21 -70.8(5) no . . . .
O29 C15 C24 F2 177.5(4) no . . . .
O29 C15 C24 F5 57.5(5) no . . . .
O29 C15 C24 F32 -62.8(6) no . . . .
O31 C15 C16 C21 53.9(5) no . . . .
O31 C15 C24 F2 57.4(5) no . . . .
O31 C15 C24 F5 -62.5(5) no . . . .
O31 C15 C24 F32 177.2(4) no . . . .
C16 C15 C24 F2 -63.5(6) no . . . .
C16 C15 C24 F5 176.5(4) no . . . .
C16 C15 C24 F32 56.2(6) no . . . .
C24 C15 C16 C21 169.8(4) no . . . .
C15 C16 C21 C26 -54.9(5) no . . . .
C19 C18 C23 Br2 176.6(4) no . . . .
C19 C18 C23 C28 -1.4(8) no . . . .
C23 C18 C19 C1 1.1(8) no . . . .
C1 C20 C28 C23 0.1(8) no . . . .
C16 C21 C26 C11 56.0(5) no . . . .
C6 C22 C25 C13 -49.2(6) no . . . .
Br2 C23 C28 C20 -177.2(4) no . . . .
C18 C23 C28 C20 0.8(9) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
F2 O29 3.560(5) no . .
F2 O31 2.679(5) no . .
F2 C16 2.928(6) no . .
F4 O1 2.712(5) no . .
F4 O30 2.667(5) no . .
F5 O29 2.766(5) no . .
F5 O31 2.729(5) no . .
F32 O29 2.802(5) no . .
F32 O31 3.511(4) no . .
F32 C16 2.851(6) no . .
F33 O1 2.703(5) no . .
F33 O30 3.502(5) no . .
F33 C25 2.907(7) no . .
F34 O1 3.510(5) no . .
F34 O30 2.696(5) no . .
F34 C25 2.886(7) no . .
O1 O6 3.309(5) no . .
O1 C2 3.041(6) no . .
O1 C22 2.860(7) no . .
O4 O31 3.088(5) no . .
O4 C11 2.829(6) no . .
O4 C12 2.769(6) no . .
O6 C7 2.800(6) no . .
O6 C19 2.758(6) no . .
O29 C11 2.929(6) no . .
O29 C21 2.929(6) no . .
O29 C26 3.519(6) no . .
O30 C7 2.979(6) no . .
O30 C22 3.156(7) no . .
O31 C3 3.023(6) no . .
O31 C21 2.840(6) no . .
C1 C23 2.750(7) no . .
C4 C9 2.981(7) no . .
C4 C17 2.761(7) no . .
C5 C10 2.753(7) no . .
C6 C13 2.850(7) no . .
C7 C25 2.868(7) no . .
C8 C12 2.754(7) no . .
C11 C16 2.883(7) no . .
C15 C26 2.864(7) no . .
C18 C20 2.771(7) no . .
C19 C28 2.752(8) no . .
C20 C27 3.006(7) no . .
F2 C3 3.331(6) no . 1_655
F2 C4 3.502(6) no . 1_655
F2 C9 3.497(6) no . 1_655
F2 C10 3.259(6) no . 1_655
F2 C20 3.580(7) no . .
F4 O29 3.289(5) no . 3_756
F4 C4 3.415(6) no . .
F4 C6 3.447(6) no . 1_455
F5 O30 3.482(5) no . 3_746
F5 C12 3.587(6) no . 1_655
F5 C20 3.522(7) no . .
F5 C28 3.377(7) no . .
F32 O4 3.356(5) no . 1_655
F32 O6 3.431(5) no . 3_846
F32 C3 3.338(6) no . 1_655
F32 C7 3.426(6) no . 3_846
F32 C9 3.474(6) no . 1_655
F33 C26 3.456(6) no . .
O4 F32 3.356(5) no . 1_455
O4 O30 2.726(5) no . 3_746
O4 C22 3.358(7) no . 3_746
O4 C28 3.449(7) no . .
O6 F32 3.431(5) no . 3_856
O6 C11 3.493(6) no . 3_756
O6 C21 3.590(7) no . 3_756
O29 F4 3.289(5) no . 3_746
O29 O30 2.840(5) no . 3_746
O29 C8 3.289(6) no . 3_746
O30 F5 3.482(5) no . 3_756
O30 O4 2.726(5) no . 3_756
O30 O29 2.840(5) no . 3_756
O30 O31 3.448(4) no . 3_756
O31 O30 3.448(4) no . 3_746
O31 C20 3.426(6) no . .
C1 C4 3.492(7) no . .
C3 F2 3.331(6) no . 1_455
C3 F32 3.338(6) no . 1_455
C3 C20 3.530(7) no . .
C3 C28 3.548(8) no . .
C4 F2 3.502(6) no . 1_455
C4 F4 3.415(6) no . .
C4 C1 3.492(7) no . .
C4 C19 3.477(7) no . .
C6 F4 3.447(6) no . 1_655
C7 F32 3.426(6) no . 3_856
C8 O29 3.289(6) no . 3_756
C8 C19 3.547(8) no . .
C9 F2 3.497(6) no . 1_455
C9 F32 3.474(6) no . 1_455
C10 F2 3.259(6) no . 1_455
C11 O6 3.493(6) no . 3_746
C12 F5 3.587(6) no . 1_455
C12 C18 3.452(8) no . .
C12 C23 3.549(8) no . .
C17 C18 3.541(8) no . .
C18 C12 3.452(8) no . .
C18 C17 3.541(8) no . .
C19 C4 3.477(7) no . .
C19 C8 3.547(8) no . .
C20 F2 3.580(7) no . .
C20 F5 3.522(7) no . .
C20 O31 3.426(6) no . .
C20 C3 3.530(7) no . .
C21 O6 3.590(7) no . 3_746
C22 O4 3.358(7) no . 3_756
C23 C12 3.549(8) no . .
C26 F33 3.456(6) no . .
C28 F5 3.377(7) no . .
C28 O4 3.449(7) no . .
C28 C3 3.548(8) no . .
Br1 H8 2.8907 no . .
Br1 H17 2.9266 no . .
Br2 H18 2.8910 no . .
Br2 H28 2.9036 no . .
F2 H16A 3.3485 no . .
F2 H16B 2.5714 no . .
F4 H30 3.3861 no . .
F5 H29 2.4205 no . .
F32 H29 2.9740 no . .
F32 H16A 2.6444 no . .
F32 H16B 2.9990 no . .
F33 H25A 3.3525 no . .
F33 H25B 2.5182 no . .
F34 H30 3.4799 no . .
F34 H25A 2.7069 no . .
F34 H25B 2.9917 no . .
O1 H30 2.4828 no . .
O1 H6A 3.2427 no . .
O1 H6B 2.6167 no . .
O1 H22A 3.2434 no . .
O1 H25A 3.2412 no . .
O1 H25B 2.7247 no . .
O1 H27A 2.4195 no . .
O1 H27B 3.1811 no . .
O4 H9A 2.9480 no . .
O4 H9B 3.0109 no . .
O4 H11 2.5892 no . .
O4 H12 2.4669 no . .
O6 H7 2.4358 no . .
O6 H19 2.4517 no . .
O6 H27A 3.0854 no . .
O6 H27B 2.8335 no . .
O29 H11 2.6854 no . .
O29 H16A 2.4942 no . .
O29 H16B 3.1853 no . .
O29 H21B 2.6633 no . .
O30 H7 2.7004 no . .
O30 H22A 2.9786 no . .
O30 H25A 2.5519 no . .
O30 H25B 3.2410 no . .
O31 H29 2.4802 no . .
O31 H9A 3.1779 no . .
O31 H9B 2.4369 no . .
O31 H16A 3.2478 no . .
O31 H16B 2.6907 no . .
O31 H21B 3.1765 no . .
O31 H26A 3.2612 no . .
O31 H26B 2.6806 no . .
C1 H18 3.2587 no . .
C1 H27A 2.6652 no . .
C1 H27B 2.9783 no . .
C1 H28 3.2367 no . .
C2 H7 2.5980 no . .
C2 H19 2.6081 no . .
C2 H20 2.6966 no . .
C3 H4 2.6945 no . .
C3 H11 2.6817 no . .
C3 H12 2.6076 no . .
C4 H9A 3.0055 no . .
C4 H9B 2.7717 no . .
C4 H12 3.2219 no . .
C5 H4 3.2054 no . .
C5 H12 3.1984 no . .
C6 H30 3.3739 no . .
C6 H25A 3.2992 no . .
C6 H25B 2.7443 no . .
C6 H27A 2.8317 no . .
C6 H27B 2.6006 no . .
C7 H30 2.7027 no . .
C7 H22A 2.7129 no . .
C7 H22B 3.3096 no . .
C7 H25B 3.2920 no . .
C8 H17 3.2449 no . .
C9 H4 2.6360 no . .
C9 H26A 2.7755 no . .
C9 H26B 2.6578 no . .
C10 H8 3.2481 no . .
C10 H9A 2.8140 no . .
C10 H9B 2.7339 no . .
C10 H17 3.2378 no . .
C11 H29 3.1978 no . .
C11 H16B 3.2463 no . .
C11 H21A 3.3133 no . .
C11 H21B 2.6995 no . .
C12 H4 3.2235 no . .
C13 H6B 3.1695 no . .
C13 H7 2.6089 no . .
C13 H22A 2.7912 no . .
C13 H22B 3.3369 no . .
C14 H30 3.0338 no . .
C14 H25A 2.8104 no . .
C14 H25B 2.6103 no . .
C15 H11 2.6647 no . .
C15 H21A 3.3098 no . .
C15 H21B 2.6999 no . .
C15 H26B 3.2127 no . .
C16 H29 3.0776 no . .
C16 H11 3.2525 no . .
C16 H26A 3.3154 no . .
C16 H26B 2.7058 no . .
C17 H8 3.2458 no . .
C18 H28 3.2350 no . .
C19 H20 3.2353 no . .
C20 H19 3.2310 no . .
C20 H27A 2.6632 no . .
C20 H27B 3.2517 no . .
C21 H11 2.7126 no . .
C22 H30 2.9360 no . .
C22 H7 2.6737 no . .
C23 H19 3.2033 no . .
C23 H20 3.2024 no . .
C24 H29 2.4532 no . .
C24 H16A 2.7639 no . .
C24 H16B 2.6168 no . .
C25 H30 2.6469 no . .
C25 H6A 3.3064 no . .
C25 H6B 2.7023 no . .
C25 H7 3.1688 no . .
C26 H9A 2.6028 no . .
C26 H9B 2.7843 no . .
C26 H16A 3.3165 no . .
C26 H16B 2.7135 no . .
C27 H6A 2.7428 no . .
C27 H6B 2.6929 no . .
C27 H20 2.6681 no . .
C28 H18 3.2363 no . .
H29 H11 2.8873 no . .
H29 H16A 3.2484 no . .
H29 H21B 3.4039 no . .
H30 H7 2.1958 no . .
H30 H22A 2.5610 no . .
H30 H25A 2.7947 no . .
H30 H25B 3.5336 no . .
H4 H8 2.3060 no . .
H4 H9A 2.5805 no . .
H4 H9B 2.2441 no . .
H6A H7 2.3359 no . .
H6A H22A 2.3125 no . .
H6A H22B 2.3600 no . .
H6A H27A 3.2004 no . .
H6A H27B 2.4748 no . .
H6B H7 2.8277 no . .
H6B H22A 2.8229 no . .
H6B H22B 2.3107 no . .
H6B H25B 2.6232 no . .
H6B H27A 2.6667 no . .
H6B H27B 2.7664 no . .
H7 H22A 2.5471 no . .
H7 H22B 3.5689 no . .
H7 H27A 2.8150 no . .
H7 H27B 2.4588 no . .
H9A H11 2.4349 no . .
H9A H26A 2.5155 no . .
H9A H26B 2.7335 no . .
H9B H11 2.8231 no . .
H9B H26A 3.1916 no . .
H9B H26B 2.5802 no . .
H11 H21A 3.5955 no . .
H11 H21B 2.5734 no . .
H11 H26A 2.3188 no . .
H11 H26B 2.8349 no . .
H12 H17 2.2851 no . .
H16A H21A 2.3631 no . .
H16A H21B 2.3149 no . .
H16A H26B 3.5960 no . .
H16B H21A 2.3169 no . .
H16B H21B 2.8253 no . .
H16B H26A 3.5972 no . .
H16B H26B 2.5814 no . .
H18 H19 2.3066 no . .
H20 H27A 2.1355 no . .
H20 H27B 2.8266 no . .
H20 H28 2.3048 no . .
H21A H26A 2.3605 no . .
H21A H26B 2.3261 no . .
H21B H26A 2.3249 no . .
H21B H26B 2.8294 no . .
H22A H25A 2.2863 no . .
H22A H25B 2.8189 no . .
H22B H25A 2.3900 no . .
H22B H25B 2.2822 no . .
Br1 H16A 3.2555 no . 3_756
Br1 H18 3.5361 no . 2_466
Br1 H19 3.0182 no . 2_466
Br1 H21A 3.2569 no . 4_664
Br2 H6B 2.9930 no . 4_764
Br2 H16B 3.3098 no . 4_764
Br2 H22B 3.5704 no . 4_764
Br2 H25B 3.4359 no . 4_764
F2 H4 3.5913 no . 1_655
F2 H9A 2.7876 no . 1_655
F2 H20 2.6814 no . .
F2 H27A 3.1983 no . .
F4 H29 2.7457 no . 3_756
F4 H4 2.6200 no . .
F4 H6A 2.7707 no . 1_455
F4 H6B 3.2219 no . 1_455
F4 H9A 3.3663 no . .
F4 H9B 3.5455 no . .
F4 H27B 3.4380 no . 1_455
F5 H6A 3.0508 no . 3_846
F5 H12 3.4192 no . 1_655
F5 H20 2.9682 no . .
F5 H22A 3.4115 no . 3_846
F5 H28 2.6803 no . .
F32 H6A 3.2025 no . 3_846
F32 H7 2.7254 no . 3_846
F32 H9A 3.0150 no . 1_655
F32 H11 3.2241 no . 1_655
F32 H27B 3.3873 no . 3_846
F33 H9A 3.1560 no . .
F33 H9B 3.3651 no . .
F33 H26A 3.2539 no . .
F33 H26B 2.8077 no . .
F34 H6A 3.1835 no . 1_455
F34 H6B 3.5301 no . 1_455
F34 H22B 3.5255 no . 1_455
F34 H22B 3.0055 no . 2_467
F34 H25A 3.1550 no . 2_467
O1 H29 3.5037 no . 3_756
O1 H4 3.1474 no . .
O1 H9B 3.0189 no . .
O4 H30 1.9819 no . 3_746
O4 H7 2.8714 no . 3_746
O4 H22A 2.4904 no . 3_746
O4 H28 3.3744 no . .
O6 H11 2.6317 no . 3_756
O6 H21B 2.7721 no . 3_756
O6 H26A 3.4288 no . 3_756
O29 H30 2.9442 no . 3_746
O29 H4 3.5251 no . 3_746
O29 H8 2.4211 no . 3_746
O30 H29 2.1462 no . 3_756
O30 H11 3.2295 no . 3_756
O30 H28 3.4902 no . 3_756
O31 H30 3.1054 no . 3_746
O31 H20 2.8375 no . .
O31 H27A 3.3544 no . .
O31 H28 3.5237 no . .
C1 H4 3.5124 no . .
C1 H9B 3.5367 no . .
C2 H4 3.4274 no . .
C2 H9B 3.5890 no . .
C3 H30 3.0625 no . 3_746
C3 H22A 3.5193 no . 3_746
C4 H19 3.5856 no . .
C4 H27B 3.5951 no . 1_455
C5 H19 3.5156 no . .
C8 H16A 3.5915 no . 3_756
C8 H19 3.3299 no . .
C8 H21B 3.5010 no . 3_756
C8 H27B 3.1717 no . 1_455
C9 H27A 3.5594 no . .
C11 H30 3.2176 no . 3_746
C13 H29 3.1824 no . 3_756
C14 H29 3.3563 no . 3_756
C14 H4 3.5709 no . .
C14 H6A 3.5486 no . 1_455
C15 H30 3.5408 no . 3_746
C15 H8 3.4092 no . 3_746
C16 H8 3.3303 no . 3_746
C16 H18 3.3107 no . 4_765
C17 H18 3.3949 no . .
C18 H21A 3.0380 no . 4_764
C20 H9B 3.2996 no . .
C21 H8 3.5529 no . 3_746
C21 H18 3.5670 no . 4_765
C23 H12 3.5079 no . .
C23 H21A 3.3237 no . 4_764
C24 H9A 3.4857 no . 1_655
C24 H20 3.2345 no . .
C25 H22B 3.5688 no . 2_467
C27 H9B 3.3842 no . .
C28 H17 3.5754 no . 1_655
H29 F4 2.7457 no . 3_746
H29 O1 3.5037 no . 3_746
H29 O30 2.1462 no . 3_746
H29 C13 3.1824 no . 3_746
H29 C14 3.3563 no . 3_746
H29 H30 2.3966 no . 3_746
H29 H4 3.5677 no . 3_746
H29 H6A 3.1604 no . 3_846
H29 H8 2.9358 no . 3_746
H30 O4 1.9819 no . 3_756
H30 O29 2.9442 no . 3_756
H30 O31 3.1054 no . 3_756
H30 C3 3.0625 no . 3_756
H30 C11 3.2176 no . 3_756
H30 C15 3.5408 no . 3_756
H30 H29 2.3966 no . 3_756
H30 H11 2.6252 no . 3_756
H30 H28 3.4949 no . 3_756
H4 F2 3.5913 no . 1_455
H4 F4 2.6200 no . .
H4 O1 3.1474 no . .
H4 O29 3.5251 no . 3_756
H4 C1 3.5124 no . .
H4 C2 3.4274 no . .
H4 C14 3.5709 no . .
H4 H29 3.5677 no . 3_756
H6A F4 2.7707 no . 1_655
H6A F5 3.0508 no . 3_856
H6A F32 3.2025 no . 3_856
H6A F34 3.1835 no . 1_655
H6A C14 3.5486 no . 1_655
H6A H29 3.1604 no . 3_856
H6B Br2 2.9930 no . 4_765
H6B F4 3.2219 no . 1_655
H6B F34 3.5301 no . 1_655
H7 F32 2.7254 no . 3_856
H7 O4 2.8714 no . 3_756
H7 H11 2.7573 no . 3_756
H8 O29 2.4211 no . 3_756
H8 C15 3.4092 no . 3_756
H8 C16 3.3303 no . 3_756
H8 C21 3.5529 no . 3_756
H8 H29 2.9358 no . 3_756
H8 H16A 2.7837 no . 3_756
H8 H19 3.5275 no . .
H8 H21B 2.9047 no . 3_756
H8 H27B 2.9119 no . 1_455
H9A F2 2.7876 no . 1_455
H9A F4 3.3663 no . .
H9A F32 3.0150 no . 1_455
H9A F33 3.1560 no . .
H9A C24 3.4857 no . 1_455
H9B F4 3.5455 no . .
H9B F33 3.3651 no . .
H9B O1 3.0189 no . .
H9B C1 3.5367 no . .
H9B C2 3.5890 no . .
H9B C20 3.2996 no . .
H9B C27 3.3842 no . .
H9B H20 3.0943 no . .
H9B H27A 2.6551 no . .
H11 F32 3.2241 no . 1_455
H11 O6 2.6317 no . 3_746
H11 O30 3.2295 no . 3_746
H11 H30 2.6252 no . 3_746
H11 H7 2.7573 no . 3_746
H12 F5 3.4192 no . 1_455
H12 C23 3.5079 no . .
H12 H22A 2.8154 no . 3_746
H16A Br1 3.2555 no . 3_746
H16A C8 3.5915 no . 3_746
H16A H8 2.7837 no . 3_746
H16A H18 2.9569 no . 4_765
H16B Br2 3.3098 no . 4_765
H16B H18 3.0220 no . 4_765
H17 C28 3.5754 no . 1_455
H17 H18 3.5256 no . .
H17 H21A 3.2575 no . 4_664
H17 H26A 3.1198 no . 4_664
H18 Br1 3.5361 no . 2_566
H18 C16 3.3107 no . 4_764
H18 C17 3.3949 no . .
H18 C21 3.5670 no . 4_764
H18 H16A 2.9569 no . 4_764
H18 H16B 3.0220 no . 4_764
H18 H17 3.5256 no . .
H18 H21A 2.9199 no . 4_764
H19 Br1 3.0182 no . 2_566
H19 C4 3.5856 no . .
H19 C5 3.5156 no . .
H19 C8 3.3299 no . .
H19 H8 3.5275 no . .
H19 H21B 2.9768 no . 3_756
H20 F2 2.6814 no . .
H20 F5 2.9682 no . .
H20 O31 2.8375 no . .
H20 C24 3.2345 no . .
H20 H9B 3.0943 no . .
H21A Br1 3.2569 no . 4_665
H21A C18 3.0380 no . 4_765
H21A C23 3.3237 no . 4_765
H21A H17 3.2575 no . 4_665
H21A H18 2.9199 no . 4_765
H21B O6 2.7721 no . 3_746
H21B C8 3.5010 no . 3_746
H21B H8 2.9047 no . 3_746
H21B H19 2.9768 no . 3_746
H22A F5 3.4115 no . 3_856
H22A O4 2.4904 no . 3_756
H22A C3 3.5193 no . 3_756
H22A H12 2.8154 no . 3_756
H22B Br2 3.5704 no . 4_765
H22B F34 3.5255 no . 1_655
H22B F34 3.0055 no . 2_567
H22B C25 3.5688 no . 2_567
H22B H25A 2.7686 no . 2_567
H22B H25B 3.5513 no . 2_567
H25A F34 3.1550 no . 2_567
H25A H22B 2.7686 no . 2_467
H25B Br2 3.4359 no . 4_765
H25B H22B 3.5513 no . 2_467
H26A F33 3.2539 no . .
H26A O6 3.4288 no . 3_746
H26A H17 3.1198 no . 4_665
H26B F33 2.8077 no . .
H27A F2 3.1983 no . .
H27A O31 3.3544 no . .
H27A C9 3.5594 no . .
H27A H9B 2.6551 no . .
H27B F4 3.4380 no . 1_655
H27B F32 3.3873 no . 3_856
H27B C4 3.5951 no . 1_655
H27B C8 3.1717 no . 1_655
H27B H8 2.9119 no . 1_655
H28 F5 2.6803 no . .
H28 O4 3.3744 no . .
H28 O30 3.4902 no . 3_746
H28 O31 3.5237 no . .
H28 H30 3.4949 no . 3_746

#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O29 H29 F5 . . . 2.766(5) 0.820 2.420 106.4 no
O29 H29 O30 . . 3_746 2.840(5) 0.820 2.146 142.4 no
O30 H30 O4 . . 3_756 2.726(5) 0.820 1.982 150.5 no

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# 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_2019_08_01_3
_database_code_depnum_ccdc_archive 'CCDC 2022132'
loop_
_audit_author_name
_audit_author_address
'Keisuke Asano'
;Kyoto University
Japan
;
_audit_update_record             
;
2020-08-07 deposited with the CCDC.	2020-08-31 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C14 H12 Br F3 O2'
_chemical_formula_moiety         'C14 H12 Br F3 O2'
_chemical_formula_weight         349.15
_chemical_melting_point          ?
_chemical_absolute_configuration ad

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_Int_Tables_number      19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2+X,1/2-Y,-Z
3 -X,1/2+Y,1/2-Z
4 1/2-X,-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   6.382(5)
_cell_length_b                   14.0024(10)
_cell_length_c                   15.777(10)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     1409.9(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3019
_cell_measurement_theta_min      3.20
_cell_measurement_theta_max      27.50
_cell_measurement_temperature    293
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.160
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             696.00
_exptl_absorpt_coefficient_mu    2.956
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_absorpt_correction_T_min  0.444
_exptl_absorpt_correction_T_max  0.623

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      293
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB mini'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 6.827
_diffrn_reflns_number            14951
_diffrn_reflns_av_R_equivalents  0.0549
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_full        27.53
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             3235
_reflns_number_gt                2232
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0390
_refine_ls_wR_factor_ref         0.0842
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         3235
_refine_ls_number_parameters     181
_refine_ls_goodness_of_fit_ref   0.953
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0339P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.210
_refine_diff_density_min         -0.270
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  1356 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.024(11)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
Br Br -0.2901 2.4595
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br -0.07869(8) 0.30281(3) 0.38803(3) 0.08692(18) Uani 1.0 4 d . . .
F5 F 0.2549(5) 1.09553(17) 0.41365(17) 0.0943(8) Uani 1.0 4 d . . .
F9 F 0.2727(5) 1.10068(18) 0.28020(18) 0.0996(9) Uani 1.0 4 d . . .
F12 F 0.4955(4) 1.17630(15) 0.35367(18) 0.0915(8) Uani 1.0 4 d . . .
O14 O 0.4096(4) 0.92913(14) 0.35470(14) 0.0541(6) Uani 1.0 4 d . . .
O19 O 0.6167(5) 0.66851(17) 0.45155(17) 0.0742(8) Uani 1.0 4 d . . .
C2 C 0.0839(6) 0.4158(3) 0.3963(3) 0.0552(8) Uani 1.0 4 d . . .
C4 C 0.1146(6) 0.5837(3) 0.3750(3) 0.0566(9) Uani 1.0 4 d . . .
C6 C 0.5270(5) 0.8440(2) 0.3792(3) 0.0462(8) Uani 1.0 4 d . . .
C7 C 0.7357(6) 1.0118(3) 0.3460(3) 0.0581(10) Uani 1.0 4 d . . .
C8 C 0.4491(6) 0.6708(3) 0.4119(2) 0.0493(8) Uani 1.0 4 d . . .
C10 C 0.3751(5) 0.7616(2) 0.3710(2) 0.0495(8) Uani 1.0 4 d . . .
C11 C 0.4045(7) 0.4951(3) 0.4313(2) 0.0562(9) Uani 1.0 4 d . . .
C13 C 0.3921(6) 1.0956(3) 0.3488(3) 0.0598(9) Uani 1.0 4 d . . .
C15 C 0.5291(6) 1.0096(3) 0.3502(2) 0.0486(9) Uani 1.0 4 d . . .
C16 C 0.2864(7) 0.4121(3) 0.4264(3) 0.0629(10) Uani 1.0 4 d . . .
C17 C 0.7233(6) 0.8373(3) 0.3260(3) 0.0551(9) Uani 1.0 4 d . . .
C18 C 0.3198(5) 0.5822(3) 0.4046(2) 0.0441(8) Uani 1.0 4 d . . .
C21 C 0.8650(6) 0.9231(3) 0.3424(3) 0.0595(10) Uani 1.0 4 d . . .
C24 C -0.0041(6) 0.5007(3) 0.3708(3) 0.0602(10) Uani 1.0 4 d . . .
H4 H 0.0559 0.6412 0.3576 0.0679 Uiso 1.0 4 calc R . .
H6 H 0.5677 0.8502 0.4389 0.0554 Uiso 1.0 4 calc R . .
H7 H 0.8030 1.0708 0.3453 0.0697 Uiso 1.0 4 calc R . .
H10A H 0.2425 0.7800 0.3962 0.0594 Uiso 1.0 4 calc R . .
H10B H 0.3503 0.7495 0.3113 0.0594 Uiso 1.0 4 calc R . .
H11 H 0.5405 0.4929 0.4523 0.0674 Uiso 1.0 4 calc R . .
H16 H 0.3438 0.3541 0.4434 0.0755 Uiso 1.0 4 calc R . .
H17A H 0.6857 0.8352 0.2664 0.0661 Uiso 1.0 4 calc R . .
H17B H 0.7978 0.7789 0.3396 0.0661 Uiso 1.0 4 calc R . .
H21A H 0.9388 0.9145 0.3956 0.0715 Uiso 1.0 4 calc R . .
H21B H 0.9680 0.9284 0.2975 0.0715 Uiso 1.0 4 calc R . .
H24 H -0.1413 0.5025 0.3511 0.0722 Uiso 1.0 4 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r15'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r15'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Br1 C2 1.896(4) yes . .
F5 C13 1.347(5) yes . .
F9 C13 1.326(5) yes . .
F12 C13 1.311(5) yes . .
O14 C6 1.460(4) yes . .
O14 C15 1.362(4) yes . .
O19 C8 1.239(5) yes . .
C2 C16 1.378(6) yes . .
C2 C24 1.375(5) yes . .
C4 C18 1.391(5) yes . .
C4 C24 1.389(5) yes . .
C6 C10 1.513(5) yes . .
C6 C17 1.512(5) yes . .
C7 C15 1.321(6) yes . .
C7 C21 1.493(6) yes . .
C8 C10 1.503(5) yes . .
C8 C18 1.495(5) yes . .
C11 C16 1.388(6) yes . .
C11 C18 1.399(5) yes . .
C13 C15 1.488(5) yes . .
C17 C21 1.525(5) yes . .
C4 H4 0.930 no . .
C6 H6 0.980 no . .
C7 H7 0.930 no . .
C10 H10A 0.970 no . .
C10 H10B 0.970 no . .
C11 H11 0.930 no . .
C16 H16 0.930 no . .
C17 H17A 0.970 no . .
C17 H17B 0.970 no . .
C21 H21A 0.970 no . .
C21 H21B 0.970 no . .
C24 H24 0.930 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C6 O14 C15 113.7(3) yes . . .
Br1 C2 C16 120.4(3) yes . . .
Br1 C2 C24 118.5(3) yes . . .
C16 C2 C24 121.1(4) yes . . .
C18 C4 C24 121.1(4) yes . . .
O14 C6 C10 105.7(3) yes . . .
O14 C6 C17 109.2(3) yes . . .
C10 C6 C17 115.8(3) yes . . .
C15 C7 C21 122.2(4) yes . . .
O19 C8 C10 120.7(3) yes . . .
O19 C8 C18 119.6(3) yes . . .
C10 C8 C18 119.7(3) yes . . .
C6 C10 C8 114.0(3) yes . . .
C16 C11 C18 120.3(4) yes . . .
F5 C13 F9 104.3(4) yes . . .
F5 C13 F12 106.4(3) yes . . .
F5 C13 C15 111.7(3) yes . . .
F9 C13 F12 106.9(3) yes . . .
F9 C13 C15 113.2(4) yes . . .
F12 C13 C15 113.7(4) yes . . .
O14 C15 C7 125.5(3) yes . . .
O14 C15 C13 110.0(3) yes . . .
C7 C15 C13 124.5(4) yes . . .
C2 C16 C11 119.8(4) yes . . .
C6 C17 C21 110.3(3) yes . . .
C4 C18 C8 122.2(3) yes . . .
C4 C18 C11 118.6(3) yes . . .
C8 C18 C11 119.2(3) yes . . .
C7 C21 C17 109.6(3) yes . . .
C2 C24 C4 119.2(4) yes . . .
C18 C4 H4 119.448 no . . .
C24 C4 H4 119.443 no . . .
O14 C6 H6 108.627 no . . .
C10 C6 H6 108.626 no . . .
C17 C6 H6 108.628 no . . .
C15 C7 H7 118.873 no . . .
C21 C7 H7 118.882 no . . .
C6 C10 H10A 108.748 no . . .
C6 C10 H10B 108.753 no . . .
C8 C10 H10A 108.742 no . . .
C8 C10 H10B 108.747 no . . .
H10A C10 H10B 107.652 no . . .
C16 C11 H11 119.866 no . . .
C18 C11 H11 119.851 no . . .
C2 C16 H16 120.113 no . . .
C11 C16 H16 120.111 no . . .
C6 C17 H17A 109.588 no . . .
C6 C17 H17B 109.586 no . . .
C21 C17 H17A 109.590 no . . .
C21 C17 H17B 109.584 no . . .
H17A C17 H17B 108.127 no . . .
C7 C21 H21A 109.760 no . . .
C7 C21 H21B 109.752 no . . .
C17 C21 H21A 109.770 no . . .
C17 C21 H21B 109.762 no . . .
H21A C21 H21B 108.224 no . . .
C2 C24 H24 120.418 no . . .
C4 C24 H24 120.419 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C6 O14 C15 C7 16.9(5) no . . . .
C6 O14 C15 C13 -164.4(3) no . . . .
C15 O14 C6 C10 -173.7(3) no . . . .
C15 O14 C6 C17 -48.5(4) no . . . .
Br1 C2 C16 C11 179.3(3) no . . . .
Br1 C2 C24 C4 -178.7(3) no . . . .
C16 C2 C24 C4 0.5(6) no . . . .
C24 C2 C16 C11 0.0(6) no . . . .
C18 C4 C24 C2 -0.2(6) no . . . .
C24 C4 C18 C8 -178.3(3) no . . . .
C24 C4 C18 C11 -0.6(5) no . . . .
O14 C6 C10 C8 -166.8(3) no . . . .
O14 C6 C17 C21 62.6(4) no . . . .
C10 C6 C17 C21 -178.2(3) no . . . .
C17 C6 C10 C8 72.2(4) no . . . .
C15 C7 C21 C17 11.7(5) no . . . .
C21 C7 C15 O14 2.3(6) no . . . .
C21 C7 C15 C13 -176.2(3) no . . . .
O19 C8 C10 C6 3.1(5) no . . . .
O19 C8 C18 C4 168.0(3) no . . . .
O19 C8 C18 C11 -9.7(5) no . . . .
C10 C8 C18 C4 -12.2(5) no . . . .
C10 C8 C18 C11 170.1(3) no . . . .
C18 C8 C10 C6 -176.8(3) no . . . .
C16 C11 C18 C4 1.2(5) no . . . .
C16 C11 C18 C8 179.0(3) no . . . .
C18 C11 C16 C2 -0.9(5) no . . . .
F5 C13 C15 O14 52.6(4) no . . . .
F5 C13 C15 C7 -128.6(4) no . . . .
F9 C13 C15 O14 -64.7(4) no . . . .
F9 C13 C15 C7 114.1(4) no . . . .
F12 C13 C15 O14 173.1(3) no . . . .
F12 C13 C15 C7 -8.2(5) no . . . .
C6 C17 C21 C7 -42.9(4) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
F5 O14 2.696(4) no . .
F5 C7 3.454(6) no . .
F9 O14 2.813(4) no . .
F9 C7 3.370(6) no . .
F12 O14 3.504(3) no . .
F12 C7 2.769(5) no . .
O14 C21 2.914(5) no . .
O19 C6 2.770(4) no . .
O19 C11 2.798(5) no . .
O19 C17 3.159(5) no . .
C2 C18 2.778(5) no . .
C4 C10 2.996(5) no . .
C4 C16 2.764(5) no . .
C6 C7 2.751(5) no . .
C8 C17 3.215(5) no . .
C11 C24 2.777(6) no . .
C15 C17 2.739(5) no . .
Br1 F5 3.598(4) no . 2_466
Br1 F12 3.289(3) no . 1_445
F5 Br1 3.598(4) no . 2_566
F5 C11 3.550(5) no . 2_466
F9 C4 3.487(5) no . 3_555
F9 C24 3.252(5) no . 3_555
F12 Br1 3.289(3) no . 1_665
O14 C21 3.482(5) no . 1_455
O19 C10 3.394(5) no . 2_566
C4 F9 3.487(5) no . 3_545
C10 O19 3.394(5) no . 2_466
C11 F5 3.550(5) no . 2_566
C21 O14 3.482(5) no . 1_655
C24 F9 3.252(5) no . 3_545
Br1 H16 2.9237 no . .
Br1 H24 2.8844 no . .
F9 H7 3.5619 no . .
F12 H7 2.4606 no . .
O14 H7 3.2031 no . .
O14 H10A 2.4348 no . .
O14 H10B 2.6338 no . .
O14 H17A 2.6029 no . .
O14 H17B 3.2587 no . .
O14 H21A 3.4446 no . .
O19 H6 2.5704 no . .
O19 H10A 2.9829 no . .
O19 H10B 3.0127 no . .
O19 H11 2.5071 no . .
O19 H17B 2.6164 no . .
C2 H4 3.2208 no . .
C2 H11 3.2305 no . .
C4 H10A 2.8866 no . .
C4 H10B 2.9437 no . .
C4 H11 3.2398 no . .
C6 H21A 2.8191 no . .
C6 H21B 3.3137 no . .
C7 H6 2.9019 no . .
C7 H17A 2.7920 no . .
C7 H17B 3.2870 no . .
C8 H4 2.6844 no . .
C8 H6 2.6570 no . .
C8 H11 2.6372 no . .
C8 H17A 3.5847 no . .
C8 H17B 2.9231 no . .
C10 H4 2.6527 no . .
C10 H17A 2.7770 no . .
C10 H17B 2.7532 no . .
C11 H4 3.2384 no . .
C13 H7 2.6459 no . .
C15 H6 2.6457 no . .
C15 H17A 2.9513 no . .
C15 H21A 3.0204 no . .
C15 H21B 3.1358 no . .
C16 H24 3.2355 no . .
C17 H7 3.3221 no . .
C17 H10A 3.3599 no . .
C17 H10B 2.6892 no . .
C18 H10A 2.8158 no . .
C18 H10B 2.7746 no . .
C18 H16 3.2560 no . .
C18 H24 3.2586 no . .
C21 H6 2.6373 no . .
C24 H16 3.2333 no . .
H4 H10A 2.3590 no . .
H4 H10B 2.5227 no . .
H4 H24 2.3167 no . .
H6 H10A 2.3927 no . .
H6 H10B 2.8220 no . .
H6 H17A 2.8308 no . .
H6 H17B 2.3670 no . .
H6 H21A 2.6241 no . .
H6 H21B 3.5641 no . .
H7 H21A 2.4835 no . .
H7 H21B 2.3770 no . .
H10A H17A 3.5768 no . .
H10B H17A 2.5539 no . .
H10B H17B 2.9200 no . .
H11 H16 2.3178 no . .
H17A H21A 2.8278 no . .
H17A H21B 2.2777 no . .
H17B H21A 2.2791 no . .
H17B H21B 2.4501 no . .
Br1 H7 3.4035 no . 1_445
Br1 H16 3.4847 no . 2_456
Br1 H17A 3.5260 no . 3_645
Br1 H21B 3.4865 no . 3_645
F5 H7 3.0987 no . 1_455
F5 H11 2.8065 no . 2_466
F5 H16 3.5312 no . 2_466
F5 H21A 3.2522 no . 1_455
F5 H21B 3.4915 no . 1_455
F9 H4 3.0730 no . 3_555
F9 H7 3.1956 no . 1_455
F9 H10B 3.4953 no . 3_655
F9 H17A 3.3759 no . 3_655
F9 H17B 3.1630 no . 3_655
F9 H21B 3.1103 no . 1_455
F9 H24 2.6231 no . 3_555
F12 H10B 2.9649 no . 3_655
F12 H16 3.0230 no . 1_565
F12 H17A 3.1430 no . 3_655
O14 H21A 3.0800 no . 1_455
O14 H21B 2.9594 no . 1_455
O19 H4 3.1941 no . 1_655
O19 H6 3.3682 no . 2_566
O19 H10A 2.6330 no . 2_566
O19 H21A 2.9077 no . 2_466
O19 H24 3.2097 no . 1_655
C2 H17A 3.1666 no . 3_645
C2 H21B 3.0807 no . 3_645
C4 H6 3.0945 no . 2_466
C4 H7 3.5185 no . 3_645
C4 H17B 3.4454 no . 1_455
C4 H21B 3.5222 no . 3_645
C8 H6 3.3991 no . 2_466
C8 H21A 3.2637 no . 2_466
C10 H21A 3.5338 no . 1_455
C11 H21A 3.0182 no . 2_466
C11 H24 3.1647 no . 1_655
C16 H17A 3.2318 no . 3_645
C17 H4 3.5059 no . 1_655
C17 H10A 3.5854 no . 1_655
C18 H6 3.0955 no . 2_466
C18 H21A 3.2422 no . 2_466
C21 H10A 3.2469 no . 1_655
C24 H11 3.1801 no . 1_455
C24 H21B 2.8509 no . 3_645
H4 F9 3.0730 no . 3_545
H4 O19 3.1941 no . 1_455
H4 C17 3.5059 no . 1_455
H4 H6 3.2149 no . 2_466
H4 H7 3.4677 no . 3_645
H4 H17B 2.5514 no . 1_455
H6 O19 3.3682 no . 2_466
H6 C4 3.0945 no . 2_566
H6 C8 3.3991 no . 2_566
H6 C18 3.0955 no . 2_566
H6 H4 3.2149 no . 2_566
H6 H10A 3.3665 no . 2_566
H7 Br1 3.4035 no . 1_665
H7 F5 3.0987 no . 1_655
H7 F9 3.1956 no . 1_655
H7 C4 3.5185 no . 3_655
H7 H4 3.4677 no . 3_655
H7 H16 3.5060 no . 2_566
H10A O19 2.6330 no . 2_466
H10A C17 3.5854 no . 1_455
H10A C21 3.2469 no . 1_455
H10A H6 3.3665 no . 2_466
H10A H17B 2.9756 no . 1_455
H10A H21A 2.7031 no . 1_455
H10A H21B 3.1334 no . 1_455
H10B F9 3.4953 no . 3_645
H10B F12 2.9649 no . 3_645
H10B H17B 3.5780 no . 1_455
H10B H21B 3.5032 no . 1_455
H11 F5 2.8065 no . 2_566
H11 C24 3.1801 no . 1_655
H11 H21A 2.8035 no . 2_466
H11 H24 2.5874 no . 1_655
H16 Br1 3.4847 no . 2_556
H16 F5 3.5312 no . 2_566
H16 F12 3.0230 no . 1_545
H16 H7 3.5060 no . 2_466
H16 H17A 3.3262 no . 3_645
H17A Br1 3.5260 no . 3_655
H17A F9 3.3759 no . 3_645
H17A F12 3.1430 no . 3_645
H17A C2 3.1666 no . 3_655
H17A C16 3.2318 no . 3_655
H17A H16 3.3262 no . 3_655
H17B F9 3.1630 no . 3_645
H17B C4 3.4454 no . 1_655
H17B H4 2.5514 no . 1_655
H17B H10A 2.9756 no . 1_655
H17B H10B 3.5780 no . 1_655
H21A F5 3.2522 no . 1_655
H21A O14 3.0800 no . 1_655
H21A O19 2.9077 no . 2_566
H21A C8 3.2637 no . 2_566
H21A C10 3.5338 no . 1_655
H21A C11 3.0182 no . 2_566
H21A C18 3.2422 no . 2_566
H21A H10A 2.7031 no . 1_655
H21A H11 2.8035 no . 2_566
H21B Br1 3.4865 no . 3_655
H21B F5 3.4915 no . 1_655
H21B F9 3.1103 no . 1_655
H21B O14 2.9594 no . 1_655
H21B C2 3.0807 no . 3_655
H21B C4 3.5222 no . 3_655
H21B C24 2.8509 no . 3_655
H21B H10A 3.1334 no . 1_655
H21B H10B 3.5032 no . 1_655
H21B H24 2.7912 no . 3_655
H24 F9 2.6231 no . 3_545
H24 O19 3.2097 no . 1_455
H24 C11 3.1647 no . 1_455
H24 H11 2.5874 no . 1_455
H24 H21B 2.7912 no . 3_645

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
