# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# 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_zt-20210122
_database_code_depnum_ccdc_archive 'CCDC 2152974'
loop_
_audit_author_name
_audit_author_address
'Bo Zhu'
;henan normal university
China
;
_audit_update_record             
;
2022-02-18 deposited with the CCDC.	2022-04-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H9 F3 O3'
_chemical_formula_weight         258.19

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.2802(3)
_cell_length_b                   7.2349(2)
_cell_length_c                   12.8681(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.150(2)
_cell_angle_gamma                90
_cell_volume                     1138.66(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3028
_cell_measurement_theta_min      4.7720
_cell_measurement_theta_max      71.2310

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_F_000             528
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_absorpt_coefficient_mu    1.226
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.48567
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'four-circle diffractometer'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4516
_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_av_R_equivalents  0.0174
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         4.769
_diffrn_reflns_theta_max         71.377
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2167
_reflns_number_gt                1971
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0963P)²+0.1811P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2167
_refine_ls_number_parameters     165
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0574
_refine_ls_wR_factor_ref         0.1496
_refine_ls_wR_factor_gt          0.1453
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_restrained_S_all      1.101
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
F001 F 0.11056(11) 0.79498(17) 0.41723(10) 0.0635(4) Uani 1 1 d . . . . .
F002 F 0.12840(12) 0.60858(18) 0.54590(9) 0.0659(4) Uani 1 1 d . . . . .
O003 O 0.09812(9) 0.43796(19) 0.35384(10) 0.0433(3) Uani 1 1 d . . . . .
H003 H 0.1068 0.3364 0.3275 0.065 Uiso 1 1 calc R U . . .
F004 F 0.26882(11) 0.7510(2) 0.49769(12) 0.0712(4) Uani 1 1 d . . . . .
O005 O 0.24649(10) 0.60177(17) 0.30437(10) 0.0427(3) Uani 1 1 d . . . . .
O006 O 0.40922(11) 0.5997(2) 0.23983(11) 0.0513(4) Uani 1 1 d . . . . .
C007 C 0.28454(13) 0.3742(2) 0.43330(12) 0.0317(4) Uani 1 1 d . . . . .
C008 C 0.27075(13) 0.2592(2) 0.52533(12) 0.0331(4) Uani 1 1 d . . . . .
C009 C 0.37032(13) 0.3860(2) 0.37597(13) 0.0355(4) Uani 1 1 d . . . . .
C00A C 0.19744(13) 0.5101(2) 0.38891(12) 0.0342(4) Uani 1 1 d . . . . .
C00B C 0.34895(13) 0.5350(2) 0.29928(13) 0.0384(4) Uani 1 1 d . . . . .
C00C C 0.36170(14) 0.2186(3) 0.59502(14) 0.0415(4) Uani 1 1 d . . . . .
H00C H 0.4302 0.2629 0.5818 0.050 Uiso 1 1 calc R U . . .
C00D C 0.16921(15) 0.1916(3) 0.54812(14) 0.0422(4) Uani 1 1 d . . . . .
H00D H 0.1074 0.2181 0.5035 0.051 Uiso 1 1 calc R U . . .
C00E C 0.17565(15) 0.6682(3) 0.46375(14) 0.0430(4) Uani 1 1 d . . . . .
C00F C 0.35110(17) 0.1134(3) 0.68323(15) 0.0497(5) Uani 1 1 d . . . . .
H00F H 0.4123 0.0874 0.7288 0.060 Uiso 1 1 calc R U . . .
C00G C 0.15932(17) 0.0857(3) 0.63629(16) 0.0498(5) Uani 1 1 d . . . . .
H00G H 0.0912 0.0405 0.6501 0.060 Uiso 1 1 calc R U . . .
C00H C 0.47331(16) 0.2767(3) 0.37660(18) 0.0548(5) Uani 1 1 d . . . . .
H00A H 0.5313 0.3411 0.4165 0.082 Uiso 1 1 calc R U . . .
H00B H 0.4920 0.2607 0.3063 0.082 Uiso 1 1 calc R U . . .
H00E H 0.4630 0.1579 0.4074 0.082 Uiso 1 1 calc R U . . .
C00I C 0.25023(17) 0.0469(3) 0.70386(14) 0.0502(5) Uani 1 1 d . . . . .
H00I H 0.2433 -0.0239 0.7632 0.060 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F001 C00E 1.324(2) . ?
F002 C00E 1.323(2) . ?
O003 C00A 1.3656(19) . ?
F004 C00E 1.330(2) . ?
O005 C00B 1.355(2) . ?
O005 C00A 1.450(2) . ?
O006 C00B 1.206(2) . ?
C007 C009 1.342(2) . ?
C007 C008 1.470(2) . ?
C007 C00A 1.525(2) . ?
C008 C00D 1.395(2) . ?
C008 C00C 1.399(2) . ?
C009 C00B 1.469(2) . ?
C009 C00H 1.491(2) . ?
C00A C00E 1.534(2) . ?
C00C C00F 1.382(3) . ?
C00D C00G 1.383(3) . ?
C00F C00I 1.377(3) . ?
C00G C00I 1.381(3) . ?

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
C00B O005 C00A 108.85(12) . . ?
C009 C007 C008 129.17(14) . . ?
C009 C007 C00A 108.18(14) . . ?
C008 C007 C00A 122.62(13) . . ?
C00D C008 C00C 117.96(16) . . ?
C00D C008 C007 122.53(14) . . ?
C00C C008 C007 119.49(15) . . ?
C007 C009 C00B 108.29(14) . . ?
C007 C009 C00H 132.14(16) . . ?
C00B C009 C00H 119.55(16) . . ?
O003 C00A O005 110.22(13) . . ?
O003 C00A C007 116.94(14) . . ?
O005 C00A C007 104.54(12) . . ?
O003 C00A C00E 106.94(13) . . ?
O005 C00A C00E 103.74(14) . . ?
C007 C00A C00E 113.66(13) . . ?
O006 C00B O005 121.17(16) . . ?
O006 C00B C009 128.93(16) . . ?
O005 C00B C009 109.88(14) . . ?
C00F C00C C008 120.88(17) . . ?
C00G C00D C008 120.83(17) . . ?
F002 C00E F001 107.27(15) . . ?
F002 C00E F004 108.09(16) . . ?
F001 C00E F004 107.63(16) . . ?
F002 C00E C00A 111.87(16) . . ?
F001 C00E C00A 111.41(14) . . ?
F004 C00E C00A 110.40(15) . . ?
C00I C00F C00C 120.21(17) . . ?
C00I C00G C00D 120.23(18) . . ?
C00F C00I C00G 119.88(17) . . ?

_refine_diff_density_max         0.368
_refine_diff_density_min         -0.493
_refine_diff_density_rms         0.125

_shelxl_version_number           2013-2

####################################################################### 
# 
# 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_zt-20210906
_database_code_depnum_ccdc_archive 'CCDC 2152975'
loop_
_audit_author_name
_audit_author_address
'Bo Zhu'
;henan normal university
China
;
_audit_update_record             
;
2022-02-18 deposited with the CCDC.	2022-04-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C13 H11 F3 O3'
_chemical_formula_weight         272.22

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 Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   5.8616(13)
_cell_length_b                   11.130(2)
_cell_length_c                   18.752(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1223.3(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1592
_cell_measurement_theta_min      4.0610
_cell_measurement_theta_max      28.4480

_exptl_crystal_description       block
_exptl_crystal_colour            clearless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_F_000             560
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.134
_shelx_estimated_absorpt_T_min   0.989
_shelx_estimated_absorpt_T_max   0.997
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.28004
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'four-circle diffractometer'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6061
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.642
_diffrn_reflns_theta_max         29.122
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.818
_diffrn_measured_fraction_theta_full 0.941
_diffrn_reflns_Laue_measured_fraction_max 0.818
_diffrn_reflns_Laue_measured_fraction_full 0.941
_diffrn_reflns_point_group_measured_fraction_max 0.818
_diffrn_reflns_point_group_measured_fraction_full 0.941
_reflns_number_total             2679
_reflns_number_gt                1655
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0487P)²+0.3115P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2679
_refine_ls_number_parameters     174
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0934
_refine_ls_R_factor_gt           0.0525
_refine_ls_wR_factor_ref         0.1410
_refine_ls_wR_factor_gt          0.1182
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
O001 O 0.8179(3) 0.44648(13) 0.76853(9) 0.0561(5) Uani 1 1 d . . . . .
O002 O 0.7328(3) 0.60872(13) 0.70522(9) 0.0577(5) Uani 1 1 d . . . . .
F003 F 0.8711(3) 0.75205(15) 0.59739(10) 0.0854(6) Uani 1 1 d . . . . .
F004 F 0.5774(3) 0.71082(15) 0.53284(9) 0.0859(5) Uani 1 1 d . . . . .
F005 F 0.8085(3) 0.57103(14) 0.56310(9) 0.0862(6) Uani 1 1 d . . . . .
O006 O 0.4615(3) 0.75113(15) 0.67407(11) 0.0646(5) Uani 1 1 d . . . . .
H006 H 0.5563 0.7993 0.6887 0.097 Uiso 1 1 calc R U . . .
C007 C 0.2520(4) 0.26446(18) 0.65837(11) 0.0410(5) Uani 1 1 d . . . . .
C008 C 0.4911(4) 0.44694(18) 0.68771(11) 0.0430(5) Uani 1 1 d . . . . .
C009 C 0.4339(4) 0.33137(18) 0.69391(11) 0.0440(5) Uani 1 1 d . . . . .
H009 H 0.5227 0.2869 0.7254 0.053 Uiso 1 1 calc R U . . .
C00A C 0.6910(4) 0.4934(2) 0.72611(12) 0.0472(5) Uani 1 1 d . . . . .
C00B C -0.0835(4) 0.1237(2) 0.58959(12) 0.0472(5) Uani 1 1 d . . . . .
C00C C 0.2553(4) 0.13969(19) 0.66270(12) 0.0468(5) Uani 1 1 d . . . . .
H00C H 0.3696 0.1019 0.6888 0.056 Uiso 1 1 calc R U . . .
C00D C 0.5686(4) 0.6487(2) 0.65272(13) 0.0515(6) Uani 1 1 d . . . . .
C00E C 0.0914(4) 0.0708(2) 0.62875(13) 0.0513(6) Uani 1 1 d . . . . .
H00E H 0.0983 -0.0125 0.6322 0.062 Uiso 1 1 calc R U . . .
C00F C 0.0746(4) 0.3172(2) 0.61988(13) 0.0518(6) Uani 1 1 d . . . . .
H00F H 0.0662 0.4005 0.6165 0.062 Uiso 1 1 calc R U . . .
C00G C -0.0888(4) 0.2473(2) 0.58670(13) 0.0533(6) Uani 1 1 d . . . . .
H00G H -0.2058 0.2848 0.5617 0.064 Uiso 1 1 calc R U . . .
C00H C 0.3953(4) 0.54680(19) 0.64324(14) 0.0547(6) Uani 1 1 d . . . . .
H00A H 0.2457 0.5706 0.6602 0.066 Uiso 1 1 calc R U . . .
H00B H 0.3837 0.5231 0.5936 0.066 Uiso 1 1 calc R U . . .
C00I C 0.7069(5) 0.6713(2) 0.58644(15) 0.0623(7) Uani 1 1 d . . . . .
C00J C -0.2628(4) 0.0493(2) 0.55207(15) 0.0653(7) Uani 1 1 d . . . . .
H00D H -0.1920 -0.0192 0.5301 0.098 Uiso 1 1 calc R U . . .
H00H H -0.3361 0.0972 0.5162 0.098 Uiso 1 1 calc R U . . .
H00I H -0.3742 0.0226 0.5861 0.098 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O001 C00A 1.208(3) . ?
O002 C00A 1.364(3) . ?
O002 C00D 1.447(3) . ?
F003 C00I 1.333(3) . ?
F004 C00I 1.334(3) . ?
F005 C00I 1.338(3) . ?
O006 C00D 1.362(3) . ?
O006 H006 0.8200 . ?
C007 C00C 1.391(3) . ?
C007 C00F 1.395(3) . ?
C007 C009 1.461(3) . ?
C008 C009 1.334(3) . ?
C008 C00A 1.469(3) . ?
C008 C00H 1.499(3) . ?
C009 H009 0.9300 . ?
C00B C00G 1.377(3) . ?
C00B C00E 1.392(3) . ?
C00B C00J 1.512(3) . ?
C00C C00E 1.384(3) . ?
C00C H00C 0.9300 . ?
C00D C00I 1.505(4) . ?
C00D C00H 1.533(3) . ?
C00E H00E 0.9300 . ?
C00F C00G 1.382(3) . ?
C00F H00F 0.9300 . ?
C00G H00G 0.9300 . ?
C00H H00A 0.9700 . ?
C00H H00B 0.9700 . ?
C00J H00D 0.9600 . ?
C00J H00H 0.9600 . ?
C00J H00I 0.9600 . ?

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
C00A O002 C00D 111.44(16) . . ?
C00D O006 H006 109.5 . . ?
C00C C007 C00F 117.42(19) . . ?
C00C C007 C009 118.16(19) . . ?
C00F C007 C009 124.43(19) . . ?
C009 C008 C00A 119.82(19) . . ?
C009 C008 C00H 132.0(2) . . ?
C00A C008 C00H 108.08(18) . . ?
C008 C009 C007 129.4(2) . . ?
C008 C009 H009 115.3 . . ?
C007 C009 H009 115.3 . . ?
O001 C00A O002 119.0(2) . . ?
O001 C00A C008 131.4(2) . . ?
O002 C00A C008 109.49(18) . . ?
C00G C00B C00E 117.4(2) . . ?
C00G C00B C00J 120.9(2) . . ?
C00E C00B C00J 121.7(2) . . ?
C00E C00C C007 121.1(2) . . ?
C00E C00C H00C 119.4 . . ?
C007 C00C H00C 119.4 . . ?
O006 C00D O002 111.36(19) . . ?
O006 C00D C00I 110.6(2) . . ?
O002 C00D C00I 104.8(2) . . ?
O006 C00D C00H 110.4(2) . . ?
O002 C00D C00H 106.97(17) . . ?
C00I C00D C00H 112.6(2) . . ?
C00C C00E C00B 121.3(2) . . ?
C00C C00E H00E 119.3 . . ?
C00B C00E H00E 119.3 . . ?
C00G C00F C007 120.8(2) . . ?
C00G C00F H00F 119.6 . . ?
C007 C00F H00F 119.6 . . ?
C00B C00G C00F 121.9(2) . . ?
C00B C00G H00G 119.0 . . ?
C00F C00G H00G 119.0 . . ?
C008 C00H C00D 103.64(18) . . ?
C008 C00H H00A 111.0 . . ?
C00D C00H H00A 111.0 . . ?
C008 C00H H00B 111.0 . . ?
C00D C00H H00B 111.0 . . ?
H00A C00H H00B 109.0 . . ?
F003 C00I F004 107.7(2) . . ?
F003 C00I F005 106.9(2) . . ?
F004 C00I F005 106.4(2) . . ?
F003 C00I C00D 112.0(2) . . ?
F004 C00I C00D 111.8(2) . . ?
F005 C00I C00D 111.8(2) . . ?
C00B C00J H00D 109.5 . . ?
C00B C00J H00H 109.5 . . ?
H00D C00J H00H 109.5 . . ?
C00B C00J H00I 109.5 . . ?
H00D C00J H00I 109.5 . . ?
H00H C00J H00I 109.5 . . ?

_refine_diff_density_max         0.199
_refine_diff_density_min         -0.224
_refine_diff_density_rms         0.043

_shelxl_version_number           2013-2

