# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_171216KondoOCF31
_database_code_depnum_ccdc_archive 'CCDC 1822029'
_audit_update_record             
;
2018-02-03 deposited with the CCDC.
2018-05-03 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C20 H15 Br F3 N O4'
_chemical_formula_moiety         'C20 H15 Br F3 N O4'
_chemical_formula_weight         470.24
_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                   7.0842(3)
_cell_length_b                   14.2629(4)
_cell_length_c                   18.9648(5)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     1916.23(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16161
_cell_measurement_theta_min      2.58
_cell_measurement_theta_max      27.45
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             944.00
_exptl_absorpt_coefficient_mu    2.207
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.500
_exptl_absorpt_correction_T_max  0.802

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

_diffrn_ambient_temperature      173
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            18340
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_full        27.46
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       24
_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             4372
_reflns_number_gt                3767
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0310
_refine_ls_wR_factor_ref         0.0701
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         4372
_refine_ls_number_parameters     263
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0351P)²+0.4744P] 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         0.430
_refine_diff_density_min         -0.480
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  1865 Friedel Pairs'
_refine_ls_abs_structure_Flack   -0.012(10)

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)
;
N N 0.0061 0.0033
;
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 0.46443(6) 0.09412(3) 0.94370(2) 0.05774(14) Uani 1.0 4 d . . .
F1 F -0.7972(3) 0.4125(2) 1.18958(12) 0.0614(6) Uani 1.0 4 d . . .
F2 F -0.5303(4) 0.46904(17) 1.15946(13) 0.0716(7) Uani 1.0 4 d . . .
F3 F -0.6249(4) 0.48321(15) 1.26546(12) 0.0545(6) Uani 1.0 4 d . . .
O1 O -0.6435(4) 0.32460(19) 1.36201(13) 0.0462(6) Uani 1.0 4 d . . .
O2 O -0.5470(4) 0.34091(16) 1.22456(12) 0.0398(5) Uani 1.0 4 d . . .
O3 O -0.5181(5) 0.3446(2) 1.61314(14) 0.0604(8) Uani 1.0 4 d . . .
O4 O -0.2422(5) 0.38121(19) 1.65235(13) 0.0602(8) Uani 1.0 4 d . . .
N1 N -0.3519(5) 0.3630(2) 1.60464(16) 0.0455(8) Uani 1.0 4 d . . .
C1 C -0.4772(5) 0.3362(2) 1.35059(16) 0.0327(7) Uani 1.0 4 d . . .
C2 C -0.3956(5) 0.3296(3) 1.27575(17) 0.0315(7) Uani 1.0 4 d . . .
C3 C -0.2343(5) 0.3990(3) 1.26568(15) 0.0324(7) Uani 1.0 4 d . . .
C4 C -0.0778(4) 0.3823(3) 1.31979(16) 0.0334(7) Uani 1.0 4 d . . .
C5 C -0.1509(5) 0.3759(2) 1.39434(16) 0.0300(7) Uani 1.0 4 d . . .
C6 C -0.3395(5) 0.3534(2) 1.40809(16) 0.0303(7) Uani 1.0 4 d . . .
C7 C -0.4044(5) 0.3484(2) 1.47775(16) 0.0338(7) Uani 1.0 4 d . . .
C8 C -0.2797(5) 0.3647(3) 1.53156(16) 0.0365(8) Uani 1.0 4 d . . .
C9 C -0.0927(5) 0.3864(2) 1.51966(16) 0.0381(8) Uani 1.0 4 d . . .
C10 C -0.0286(5) 0.3918(2) 1.45111(16) 0.0359(7) Uani 1.0 4 d . . .
C11 C -0.3355(5) 0.2265(3) 1.26496(17) 0.0362(7) Uani 1.0 4 d . . .
C12 C -0.2302(5) 0.2100(3) 1.19738(17) 0.0355(7) Uani 1.0 4 d . . .
C13 C -0.0617(5) 0.1717(2) 1.19536(16) 0.0371(8) Uani 1.0 4 d . . .
C14 C 0.0575(5) 0.1524(2) 1.13312(16) 0.0345(7) Uani 1.0 4 d . . .
C15 C -0.0081(6) 0.1548(3) 1.06348(17) 0.0432(8) Uani 1.0 4 d . . .
C16 C 0.1111(6) 0.1375(3) 1.00759(18) 0.0465(9) Uani 1.0 4 d . . .
C17 C 0.2980(6) 0.1171(2) 1.02034(19) 0.0432(9) Uani 1.0 4 d . . .
C18 C 0.3676(6) 0.1130(3) 1.08812(19) 0.0455(9) Uani 1.0 4 d . . .
C19 C 0.2476(6) 0.1311(3) 1.14398(18) 0.0396(8) Uani 1.0 4 d . . .
C20 C -0.6217(5) 0.4240(3) 1.21076(18) 0.0440(9) Uani 1.0 4 d . . .
H3A H -0.2829 0.4637 1.2707 0.0388 Uiso 1.0 4 calc R . .
H3B H -0.1821 0.3922 1.2175 0.0388 Uiso 1.0 4 calc R . .
H4A H -0.0110 0.3234 1.3079 0.0401 Uiso 1.0 4 calc R . .
H4B H 0.0147 0.4342 1.3168 0.0401 Uiso 1.0 4 calc R . .
H7 H -0.5326 0.3338 1.4875 0.0406 Uiso 1.0 4 calc R . .
H9 H -0.0094 0.3974 1.5580 0.0457 Uiso 1.0 4 calc R . .
H10 H 0.1000 0.4064 1.4423 0.0431 Uiso 1.0 4 calc R . .
H11A H -0.2547 0.2071 1.3050 0.0434 Uiso 1.0 4 calc R . .
H11B H -0.4496 0.1864 1.2654 0.0434 Uiso 1.0 4 calc R . .
H12 H -0.2879 0.2280 1.1543 0.0426 Uiso 1.0 4 calc R . .
H13 H -0.0098 0.1542 1.2396 0.0445 Uiso 1.0 4 calc R . .
H15 H -0.1371 0.1686 1.0546 0.0519 Uiso 1.0 4 calc R . .
H16 H 0.0647 0.1396 0.9606 0.0558 Uiso 1.0 4 calc R . .
H18 H 0.4964 0.0979 1.0964 0.0546 Uiso 1.0 4 calc R . .
H19 H 0.2956 0.1290 1.1907 0.0476 Uiso 1.0 4 calc R . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_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 C17 1.900(4) yes . .
F1 C20 1.317(4) yes . .
F2 C20 1.334(5) yes . .
F3 C20 1.338(5) yes . .
O1 C1 1.209(4) yes . .
O2 C2 1.456(4) yes . .
O2 C20 1.324(5) yes . .
O3 N1 1.217(5) yes . .
O4 N1 1.221(5) yes . .
N1 C8 1.478(5) yes . .
C1 C2 1.536(5) yes . .
C1 C6 1.484(5) yes . .
C2 C3 1.523(5) yes . .
C2 C11 1.545(5) yes . .
C3 C4 1.530(5) yes . .
C4 C5 1.509(5) yes . .
C5 C6 1.398(5) yes . .
C5 C10 1.400(5) yes . .
C6 C7 1.401(5) yes . .
C7 C8 1.370(5) yes . .
C8 C9 1.379(5) yes . .
C9 C10 1.379(5) yes . .
C11 C12 1.502(5) yes . .
C12 C13 1.313(5) yes . .
C13 C14 1.477(5) yes . .
C14 C15 1.401(5) yes . .
C14 C19 1.396(6) yes . .
C15 C16 1.377(5) yes . .
C16 C17 1.377(6) yes . .
C17 C18 1.378(6) yes . .
C18 C19 1.383(6) yes . .
C3 H3A 0.990 no . .
C3 H3B 0.990 no . .
C4 H4A 0.990 no . .
C4 H4B 0.990 no . .
C7 H7 0.950 no . .
C9 H9 0.950 no . .
C10 H10 0.950 no . .
C11 H11A 0.990 no . .
C11 H11B 0.990 no . .
C12 H12 0.950 no . .
C13 H13 0.950 no . .
C15 H15 0.950 no . .
C16 H16 0.950 no . .
C18 H18 0.950 no . .
C19 H19 0.950 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
C2 O2 C20 121.7(3) yes . . .
O3 N1 O4 124.3(4) yes . . .
O3 N1 C8 117.6(3) yes . . .
O4 N1 C8 118.1(4) yes . . .
O1 C1 C2 121.6(3) yes . . .
O1 C1 C6 122.1(3) yes . . .
C2 C1 C6 116.2(3) yes . . .
O2 C2 C1 109.4(3) yes . . .
O2 C2 C3 113.4(3) yes . . .
O2 C2 C11 102.7(3) yes . . .
C1 C2 C3 111.0(3) yes . . .
C1 C2 C11 106.5(3) yes . . .
C3 C2 C11 113.3(3) yes . . .
C2 C3 C4 111.0(3) yes . . .
C3 C4 C5 112.9(3) yes . . .
C4 C5 C6 121.1(3) yes . . .
C4 C5 C10 119.9(3) yes . . .
C6 C5 C10 119.0(3) yes . . .
C1 C6 C5 122.0(3) yes . . .
C1 C6 C7 117.9(3) yes . . .
C5 C6 C7 120.1(3) yes . . .
C6 C7 C8 118.8(3) yes . . .
N1 C8 C7 118.2(3) yes . . .
N1 C8 C9 119.3(3) yes . . .
C7 C8 C9 122.4(3) yes . . .
C8 C9 C10 118.9(3) yes . . .
C5 C10 C9 120.8(3) yes . . .
C2 C11 C12 113.5(3) yes . . .
C11 C12 C13 122.8(3) yes . . .
C12 C13 C14 128.4(3) yes . . .
C13 C14 C15 124.0(4) yes . . .
C13 C14 C19 118.3(3) yes . . .
C15 C14 C19 117.7(3) yes . . .
C14 C15 C16 121.2(4) yes . . .
C15 C16 C17 119.5(4) yes . . .
Br1 C17 C16 119.9(3) yes . . .
Br1 C17 C18 119.0(3) yes . . .
C16 C17 C18 121.1(4) yes . . .
C17 C18 C19 119.1(4) yes . . .
C14 C19 C18 121.4(4) yes . . .
F1 C20 F2 107.2(3) yes . . .
F1 C20 F3 107.4(3) yes . . .
F1 C20 O2 109.1(4) yes . . .
F2 C20 F3 105.6(3) yes . . .
F2 C20 O2 112.4(3) yes . . .
F3 C20 O2 114.8(3) yes . . .
C2 C3 H3A 109.429 no . . .
C2 C3 H3B 109.427 no . . .
C4 C3 H3A 109.431 no . . .
C4 C3 H3B 109.425 no . . .
H3A C3 H3B 108.032 no . . .
C3 C4 H4A 109.014 no . . .
C3 C4 H4B 109.005 no . . .
C5 C4 H4A 109.004 no . . .
C5 C4 H4B 108.992 no . . .
H4A C4 H4B 107.795 no . . .
C6 C7 H7 120.591 no . . .
C8 C7 H7 120.596 no . . .
C8 C9 H9 120.552 no . . .
C10 C9 H9 120.557 no . . .
C5 C10 H10 119.603 no . . .
C9 C10 H10 119.590 no . . .
C2 C11 H11A 108.866 no . . .
C2 C11 H11B 108.864 no . . .
C12 C11 H11A 108.865 no . . .
C12 C11 H11B 108.849 no . . .
H11A C11 H11B 107.711 no . . .
C11 C12 H12 118.595 no . . .
C13 C12 H12 118.601 no . . .
C12 C13 H13 115.827 no . . .
C14 C13 H13 115.815 no . . .
C14 C15 H15 119.399 no . . .
C16 C15 H15 119.413 no . . .
C15 C16 H16 120.262 no . . .
C17 C16 H16 120.259 no . . .
C17 C18 H18 120.446 no . . .
C19 C18 H18 120.420 no . . .
C14 C19 H19 119.307 no . . .
C18 C19 H19 119.309 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
C2 O2 C20 F1 -152.6(3) no . . . .
C2 O2 C20 F2 88.7(4) no . . . .
C2 O2 C20 F3 -32.1(5) no . . . .
C20 O2 C2 C1 75.8(4) no . . . .
C20 O2 C2 C3 -48.8(4) no . . . .
C20 O2 C2 C11 -171.4(3) no . . . .
O3 N1 C8 C7 1.9(5) no . . . .
O3 N1 C8 C9 179.3(3) no . . . .
O4 N1 C8 C7 -177.2(3) no . . . .
O4 N1 C8 C9 0.2(5) no . . . .
O1 C1 C2 O2 19.4(4) no . . . .
O1 C1 C2 C3 145.4(3) no . . . .
O1 C1 C2 C11 -90.9(4) no . . . .
O1 C1 C6 C5 -173.6(3) no . . . .
O1 C1 C6 C7 5.2(5) no . . . .
C2 C1 C6 C5 8.9(4) no . . . .
C2 C1 C6 C7 -172.2(3) no . . . .
C6 C1 C2 O2 -163.1(3) no . . . .
C6 C1 C2 C3 -37.2(4) no . . . .
C6 C1 C2 C11 86.6(3) no . . . .
O2 C2 C3 C4 -178.7(2) no . . . .
O2 C2 C11 C12 72.2(3) no . . . .
C1 C2 C3 C4 57.6(3) no . . . .
C1 C2 C11 C12 -172.9(3) no . . . .
C3 C2 C11 C12 -50.5(4) no . . . .
C11 C2 C3 C4 -62.2(3) no . . . .
C2 C3 C4 C5 -49.9(4) no . . . .
C3 C4 C5 C6 21.6(4) no . . . .
C3 C4 C5 C10 -158.9(3) no . . . .
C4 C5 C6 C1 -0.9(5) no . . . .
C4 C5 C6 C7 -179.7(3) no . . . .
C4 C5 C10 C9 179.9(3) no . . . .
C6 C5 C10 C9 -0.6(4) no . . . .
C10 C5 C6 C1 179.7(3) no . . . .
C10 C5 C6 C7 0.9(4) no . . . .
C1 C6 C7 C8 -179.5(3) no . . . .
C5 C6 C7 C8 -0.7(5) no . . . .
C6 C7 C8 N1 177.5(3) no . . . .
C6 C7 C8 C9 0.2(5) no . . . .
N1 C8 C9 C10 -177.3(3) no . . . .
C7 C8 C9 C10 0.0(5) no . . . .
C8 C9 C10 C5 0.2(5) no . . . .
C2 C11 C12 C13 124.2(3) no . . . .
C11 C12 C13 C14 -179.4(3) no . . . .
C12 C13 C14 C15 -13.8(5) no . . . .
C12 C13 C14 C19 165.7(3) no . . . .
C13 C14 C15 C16 179.0(3) no . . . .
C13 C14 C19 C18 -179.5(3) no . . . .
C15 C14 C19 C18 0.0(5) no . . . .
C19 C14 C15 C16 -0.5(5) no . . . .
C14 C15 C16 C17 0.3(5) no . . . .
C15 C16 C17 Br1 -179.5(3) no . . . .
C15 C16 C17 C18 0.5(5) no . . . .
Br1 C17 C18 C19 179.0(2) no . . . .
C16 C17 C18 C19 -1.0(5) no . . . .
C17 C18 C19 C14 0.7(5) 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
F1 C2 3.487(4) no . .
F2 C2 3.119(4) no . .
F2 C3 3.075(4) no . .
F3 O1 2.913(4) no . .
F3 C1 2.846(4) no . .
F3 C2 2.734(4) no . .
F3 C3 3.017(4) no . .
O1 O2 2.705(4) no . .
O1 C3 3.587(4) no . .
O1 C7 2.793(4) no . .
O1 C11 3.179(5) no . .
O1 C20 3.203(5) no . .
O2 C12 2.965(4) no . .
O3 C7 2.692(4) no . .
O3 C9 3.547(5) no . .
O4 C7 3.536(4) no . .
O4 C9 2.731(4) no . .
C1 C4 2.964(5) no . .
C1 C20 3.106(5) no . .
C2 C5 2.915(5) no . .
C3 C6 2.876(5) no . .
C3 C12 2.991(5) no . .
C3 C20 2.957(5) no . .
C4 C11 3.059(5) no . .
C4 C12 3.549(5) no . .
C5 C8 2.762(5) no . .
C5 C11 3.503(5) no . .
C6 C9 2.784(5) no . .
C6 C11 3.263(5) no . .
C7 C10 2.779(5) no . .
C12 C15 3.089(5) no . .
C14 C17 2.780(5) no . .
C15 C18 2.767(6) no . .
C16 C19 2.763(5) no . .
Br1 F1 3.041(3) no . 2_657
Br1 N1 3.514(3) no . 3_547
Br1 C8 3.555(4) no . 3_547
Br1 C15 3.589(4) no . 2_557
F1 Br1 3.041(3) no . 2_357
F1 C3 3.422(4) no . 1_455
F1 C4 3.199(4) no . 1_455
F2 O4 2.882(4) no . 4_464
F2 C9 3.470(4) no . 4_464
F3 C11 3.528(4) no . 3_457
F3 C12 3.466(4) no . 3_457
F3 C13 3.565(4) no . 3_457
O1 O4 3.030(4) no . 2_458
O1 N1 3.120(4) no . 2_458
O1 C4 3.283(4) no . 1_455
O1 C8 3.507(4) no . 2_458
O1 C10 3.349(4) no . 1_455
O3 C4 3.502(5) no . 2_458
O3 C5 3.285(5) no . 2_458
O3 C10 3.585(5) no . 2_458
O3 C11 3.380(5) no . 2_458
O4 F2 2.882(4) no . 4_465
O4 O1 3.030(4) no . 2_558
N1 Br1 3.514(3) no . 3_557
N1 O1 3.120(4) no . 2_558
C3 F1 3.422(4) no . 1_655
C4 F1 3.199(4) no . 1_655
C4 O1 3.283(4) no . 1_655
C4 O3 3.502(5) no . 2_558
C5 O3 3.285(5) no . 2_558
C8 Br1 3.555(4) no . 3_557
C8 O1 3.507(4) no . 2_558
C9 F2 3.470(4) no . 4_465
C10 O1 3.349(4) no . 1_655
C10 O3 3.585(5) no . 2_558
C11 F3 3.528(4) no . 3_447
C11 O3 3.380(5) no . 2_558
C12 F3 3.466(4) no . 3_447
C13 F3 3.565(4) no . 3_447
C15 Br1 3.589(4) no . 2_457
Br1 H16 2.9230 no . .
Br1 H18 2.9047 no . .
F2 H3A 2.7434 no . .
F2 H3B 2.9155 no . .
F3 H3A 2.4407 no . .
F3 H3B 3.5148 no . .
O1 H7 2.5097 no . .
O1 H11A 3.4010 no . .
O1 H11B 3.0210 no . .
O2 H3A 2.7076 no . .
O2 H3B 2.6897 no . .
O2 H11A 3.2025 no . .
O2 H11B 2.4357 no . .
O2 H12 2.7823 no . .
O3 H7 2.3899 no . .
O4 H9 2.4438 no . .
N1 H7 2.5976 no . .
N1 H9 2.6283 no . .
C1 H3A 2.7383 no . .
C1 H3B 3.3730 no . .
C1 H4A 3.4055 no . .
C1 H7 2.6262 no . .
C1 H11A 2.5737 no . .
C1 H11B 2.6852 no . .
C2 H4A 2.7934 no . .
C2 H4B 3.3584 no . .
C2 H12 2.8274 no . .
C3 H11A 2.8395 no . .
C3 H11B 3.3935 no . .
C3 H12 3.2493 no . .
C4 H10 2.6653 no . .
C4 H11A 2.8095 no . .
C5 H3A 2.8183 no . .
C5 H3B 3.3685 no . .
C5 H7 3.2857 no . .
C5 H9 3.2766 no . .
C5 H11A 3.0344 no . .
C6 H3A 3.0698 no . .
C6 H4A 3.0344 no . .
C6 H4B 3.2584 no . .
C6 H10 3.2691 no . .
C6 H11A 2.9226 no . .
C7 H9 3.2614 no . .
C8 H10 3.2334 no . .
C9 H7 3.2628 no . .
C10 H4A 2.8878 no . .
C10 H4B 2.6353 no . .
C11 H3A 3.4056 no . .
C11 H3B 2.7523 no . .
C11 H4A 2.8036 no . .
C11 H13 2.5725 no . .
C12 H3B 2.6487 no . .
C12 H4A 3.0700 no . .
C12 H15 2.8478 no . .
C13 H3B 3.2847 no . .
C13 H4A 3.0607 no . .
C13 H11A 2.5388 no . .
C13 H11B 3.0597 no . .
C13 H15 2.7220 no . .
C13 H19 2.6048 no . .
C14 H12 2.7038 no . .
C14 H16 3.2769 no . .
C14 H18 3.2795 no . .
C15 H12 2.8251 no . .
C15 H13 3.3405 no . .
C15 H19 3.2538 no . .
C16 H18 3.2564 no . .
C17 H15 3.2352 no . .
C17 H19 3.2359 no . .
C18 H16 3.2553 no . .
C19 H13 2.5930 no . .
C19 H15 3.2537 no . .
C20 H3A 2.7152 no . .
C20 H3B 3.1498 no . .
H3A H4A 2.8658 no . .
H3A H4B 2.3212 no . .
H3B H4A 2.3173 no . .
H3B H4B 2.4187 no . .
H3B H11A 3.1593 no . .
H3B H12 2.7363 no . .
H4A H10 2.9182 no . .
H4A H11A 2.3948 no . .
H4A H13 2.7392 no . .
H4B H10 2.4868 no . .
H9 H10 2.3313 no . .
H11A H12 2.8836 no . .
H11A H13 2.2618 no . .
H11B H12 2.4718 no . .
H11B H13 3.1874 no . .
H12 H13 2.7588 no . .
H12 H15 2.3293 no . .
H13 H19 2.3807 no . .
H15 H16 2.3226 no . .
H18 H19 2.3287 no . .
Br1 H3B 3.2350 no . 2_557
Br1 H15 3.4595 no . 2_557
F1 H3B 2.7930 no . 1_455
F1 H4A 2.9912 no . 1_455
F1 H4B 2.7744 no . 1_455
F2 H9 2.7221 no . 4_464
F2 H11B 3.4148 no . 3_457
F2 H16 2.8354 no . 2_457
F3 H4B 2.8207 no . 1_455
F3 H11A 3.5652 no . 3_457
F3 H11B 3.0036 no . 3_457
F3 H13 3.5574 no . 3_457
F3 H18 3.2203 no . 3_557
F3 H19 3.2338 no . 3_557
O1 H4A 2.7978 no . 1_455
O1 H4B 3.0066 no . 1_455
O1 H10 2.6424 no . 1_455
O2 H19 3.2850 no . 1_455
O3 H4A 2.8253 no . 2_458
O3 H11A 2.4006 no . 2_458
O3 H13 2.7931 no . 2_458
O4 H3A 3.1562 no . 4_465
O4 H3B 3.5020 no . 4_465
O4 H4A 3.5650 no . 2_458
O4 H11B 2.7674 no . 2_558
O4 H13 2.8363 no . 2_458
O4 H19 2.9915 no . 2_458
N1 H4A 3.3296 no . 2_458
N1 H11A 3.4755 no . 2_458
N1 H13 3.1677 no . 2_458
C3 H19 3.4114 no . 3_557
C8 H7 3.3487 no . 2_558
C9 H7 3.1722 no . 2_558
C10 H7 3.4218 no . 2_558
C11 H19 3.2781 no . 1_455
C12 H18 3.1590 no . 1_455
C12 H19 3.5549 no . 1_455
C13 H4B 3.4118 no . 3_547
C14 H4B 3.2936 no . 3_547
C16 H15 3.4958 no . 2_557
C17 H15 3.4019 no . 2_557
C18 H3A 3.4734 no . 3_547
C18 H12 3.1965 no . 1_655
C19 H3A 2.8953 no . 3_547
C19 H4B 3.4483 no . 3_547
C19 H11B 3.2448 no . 1_655
C19 H12 3.5739 no . 1_655
C20 H4B 3.2717 no . 1_455
H3A O4 3.1562 no . 4_464
H3A C18 3.4734 no . 3_557
H3A C19 2.8953 no . 3_557
H3A H13 3.4235 no . 3_557
H3A H18 3.5081 no . 3_557
H3A H19 2.4704 no . 3_557
H3B Br1 3.2350 no . 2_457
H3B F1 2.7930 no . 1_655
H3B O4 3.5020 no . 4_464
H4A F1 2.9912 no . 1_655
H4A O1 2.7978 no . 1_655
H4A O3 2.8253 no . 2_558
H4A O4 3.5650 no . 2_558
H4A N1 3.3296 no . 2_558
H4B F1 2.7744 no . 1_655
H4B F3 2.8207 no . 1_655
H4B O1 3.0066 no . 1_655
H4B C13 3.4118 no . 3_557
H4B C14 3.2936 no . 3_557
H4B C19 3.4483 no . 3_557
H4B C20 3.2717 no . 1_655
H4B H13 3.3155 no . 3_557
H4B H19 3.5455 no . 3_557
H7 C8 3.3487 no . 2_458
H7 C9 3.1722 no . 2_458
H7 C10 3.4218 no . 2_458
H7 H9 3.4125 no . 2_458
H7 H10 2.9290 no . 1_455
H9 F2 2.7221 no . 4_465
H9 H7 3.4125 no . 2_558
H9 H11A 3.4965 no . 2_558
H9 H11B 3.5797 no . 2_558
H9 H16 3.4951 no . 3_557
H10 O1 2.6424 no . 1_655
H10 H7 2.9290 no . 1_655
H11A F3 3.5652 no . 3_447
H11A O3 2.4006 no . 2_558
H11A N1 3.4755 no . 2_558
H11A H9 3.4965 no . 2_458
H11B F2 3.4148 no . 3_447
H11B F3 3.0036 no . 3_447
H11B O4 2.7674 no . 2_458
H11B C19 3.2448 no . 1_455
H11B H9 3.5797 no . 2_458
H11B H18 3.4673 no . 1_455
H11B H19 2.4365 no . 1_455
H12 C18 3.1965 no . 1_455
H12 C19 3.5739 no . 1_455
H12 H16 3.0667 no . 2_457
H12 H18 2.6426 no . 1_455
H12 H19 3.3432 no . 1_455
H13 F3 3.5574 no . 3_447
H13 O3 2.7931 no . 2_558
H13 O4 2.8363 no . 2_558
H13 N1 3.1677 no . 2_558
H13 H3A 3.4235 no . 3_547
H13 H4B 3.3155 no . 3_547
H15 Br1 3.4595 no . 2_457
H15 C16 3.4958 no . 2_457
H15 C17 3.4019 no . 2_457
H15 H16 3.4680 no . 2_457
H15 H18 2.8961 no . 1_455
H16 F2 2.8354 no . 2_557
H16 H9 3.4951 no . 3_547
H16 H12 3.0667 no . 2_557
H16 H15 3.4680 no . 2_557
H18 F3 3.2203 no . 3_547
H18 C12 3.1590 no . 1_655
H18 H3A 3.5081 no . 3_547
H18 H11B 3.4673 no . 1_655
H18 H12 2.6426 no . 1_655
H18 H15 2.8961 no . 1_655
H19 F3 3.2338 no . 3_547
H19 O2 3.2850 no . 1_655
H19 O4 2.9915 no . 2_558
H19 C3 3.4114 no . 3_547
H19 C11 3.2781 no . 1_655
H19 C12 3.5549 no . 1_655
H19 H3A 2.4704 no . 3_547
H19 H4B 3.5455 no . 3_547
H19 H11B 2.4365 no . 1_655
H19 H12 3.3432 no . 1_655

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

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