# Supplementary Information (SI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_flu_so4_mo_298k
_database_code_depnum_ccdc_archive 'CCDC 2116663'
loop_
_audit_author_name
_audit_author_address
'Paulo Carvalho Jr'
;Federal University of Mato Grosso do Sul
Brazil
;
_audit_update_record             
;
2024-04-25 deposited with the CCDC.	2024-08-05 downloaded from the CCDC.
;
_audit_creation_date             2021-10-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        'Fluoxetine sulfate'
_chemical_formula_moiety         '2(O2 S0.5), 2(C17 H19 F3 N O)'
_chemical_formula_sum            'C34 H38 F6 N2 O6 S'
_chemical_formula_weight         716.72
_chemical_absolute_configuration ad
_chemical_melting_point          ?
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'
N N 0.0061 0.0033 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 1 2 1'
_space_group_name_Hall           'C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   37.617(3)
_cell_length_b                   10.0630(7)
_cell_length_c                   10.2534(7)
_cell_angle_alpha                90
_cell_angle_beta                 105.192(3)
_cell_angle_gamma                90
_cell_volume                     3745.7(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    25.297
_cell_measurement_temperature    298.0(2)
_cell_measurement_theta_max      25.297
_cell_measurement_theta_min      2.070
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.159
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6183
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1312 before and 0.0603 after correction.
The Ratio of minimum to maximum transmission is 0.8297.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          0.281
_exptl_crystal_size_mid          0.248
_exptl_crystal_size_min          0.126
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_unetI/netI     0.0601
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            13009
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.297
_diffrn_reflns_theta_min         2.070
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.879
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.967
_reflns_number_gt                4251
_reflns_number_total             6542
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.651
_refine_diff_density_min         -0.259
_refine_diff_density_rms         0.069
_refine_ls_abs_structure_details 
;
 Flack x determined using 1487 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.09(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     464
_refine_ls_number_reflns         6542
_refine_ls_number_restraints     73
_refine_ls_R_factor_all          0.1179
_refine_ls_R_factor_gt           0.0828
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1786P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2323
_refine_ls_wR_factor_ref         0.2670
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.97307
 0.02693
2. Rigid body (RIGU) restrains
 O5B, O4B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O5, O4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C3, C2, C1, C6, C5, C4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C6', C1', C2', C3', C4', C5'
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Fixed Sof: O4(0.55) O5(0.55) O5B(0.45) O4B(0.45)
4.a Ternary CH refined with riding coordinates:
 C7S(H7S), C7R(H7R)
4.b Secondary CH2 refined with riding coordinates:
 N004(H00A,H00B), N007(H00C,H00D), C9'(H9'A,H9'B), C8(H8A,H8B), C9(H9A,H9B),
 C8'(H8'A,H8'B)
4.c Aromatic/amide H refined with riding coordinates:
 C12(H12), C5(H5), C13'(H13'), C16'(H16'), C12'(H12'), C5'(H5'), C15(H15),
 C4'(H4'), C1(H1), C3'(H3'), C13(H13), C2(H2), C2'(H2'), C16(H16), C15'(H15'),
 C3(H3), C1'(H1'), C4(H4)
4.d Idealised Me refined as rotating group:
 C10'(H10A,H10B,H10C), C10(H10D,H10E,H10F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.5000 0.6628(3) 0.5000 0.0586(7) Uani 1 2 d S T P . .
S2 S 0.5000 0.3659(3) 0.0000 0.0715(9) Uani 1 2 d S T P . .
O1' O 0.61819(16) 0.3062(6) 0.5064(6) 0.0769(16) Uani 1 1 d . . . . .
N004 N 0.54214(19) 0.6353(8) 0.2290(6) 0.0705(19) Uani 1 1 d . . . . .
H00A H 0.5296 0.6331 0.2915 0.085 Uiso 1 1 calc R U . . .
H00B H 0.5321 0.5762 0.1655 0.085 Uiso 1 1 calc R U . . .
O1 O 0.36383(17) 0.6384(8) 0.2021(6) 0.0867(19) Uani 1 1 d . . . . .
O3 O 0.4688(2) 0.7405(9) 0.5104(7) 0.098(2) Uani 1 1 d . . . . .
N007 N 0.44953(19) 0.3809(8) 0.2512(7) 0.0701(19) Uani 1 1 d . . . . .
H00C H 0.4620 0.3680 0.1895 0.084 Uiso 1 1 calc R U . . .
H00D H 0.4594 0.4510 0.3004 0.084 Uiso 1 1 calc R U . . .
C11 C 0.3509(3) 0.7133(10) 0.2924(9) 0.075(2) Uani 1 1 d . . . . .
O2 O 0.4898(2) 0.5862(10) 0.3765(8) 0.120(3) Uani 1 1 d . . . . .
C11' C 0.6465(2) 0.2622(10) 0.6104(9) 0.071(2) Uani 1 1 d . . . . .
F2' F 0.7195(3) 0.1148(19) 1.0551(8) 0.269(10) Uani 1 1 d . . . . .
C7S C 0.4007(2) 0.6597(10) 0.1902(8) 0.074(2) Uani 1 1 d . . . . .
H7S H 0.4179 0.6560 0.2802 0.089 Uiso 1 1 calc R U . . .
C14 C 0.3173(3) 0.8483(11) 0.4648(9) 0.084(3) Uani 1 1 d . . . . .
C9' C 0.5806(2) 0.5970(10) 0.2916(8) 0.068(2) Uani 1 1 d . . . . .
H9'A H 0.5928 0.6670 0.3519 0.081 Uiso 1 1 calc R U . . .
H9'B H 0.5935 0.5859 0.2219 0.081 Uiso 1 1 calc R U . . .
C12 C 0.3713(3) 0.7910(10) 0.3939(8) 0.075(2) Uani 1 1 d . . . . .
H12 H 0.3965 0.7996 0.4049 0.090 Uiso 1 1 calc R U . . .
F1' F 0.7353(3) -0.0184(12) 0.9247(11) 0.183(5) Uani 1 1 d . . . . .
C6' C 0.6452(2) 0.4154(9) 0.3428(9) 0.068(2) Uani 1 1 d . U . . .
C7R C 0.6223(2) 0.4297(9) 0.4394(8) 0.068(2) Uani 1 1 d . . . . .
H7R H 0.6333 0.4966 0.5074 0.081 Uiso 1 1 calc R U . . .
C8 C 0.4075(3) 0.5425(11) 0.1076(9) 0.083(3) Uani 1 1 d . . . . .
H8A H 0.3874 0.5365 0.0261 0.100 Uiso 1 1 calc R U . . .
H8B H 0.4300 0.5584 0.0803 0.100 Uiso 1 1 calc R U . . .
C6 C 0.4052(3) 0.7900(10) 0.1247(8) 0.075(2) Uani 1 1 d . U . . .
C5 C 0.3778(3) 0.8359(14) 0.0132(10) 0.104(3) Uani 1 1 d . U . . .
H5 H 0.3556 0.7907 -0.0150 0.125 Uiso 1 1 calc R U . . .
C13' C 0.7061(3) 0.2692(15) 0.7644(12) 0.101(3) Uani 1 1 d . . . . .
H13' H 0.7290 0.3095 0.7959 0.121 Uiso 1 1 calc R U . . .
C16' C 0.6385(3) 0.1465(10) 0.6731(9) 0.076(2) Uani 1 1 d . . . . .
H16' H 0.6160 0.1039 0.6409 0.091 Uiso 1 1 calc R U . . .
C9 C 0.4109(3) 0.4129(11) 0.1805(11) 0.084(3) Uani 1 1 d . . . . .
H9A H 0.3964 0.4161 0.2459 0.100 Uiso 1 1 calc R U . . .
H9B H 0.4010 0.3429 0.1164 0.100 Uiso 1 1 calc R U . . .
C14' C 0.6982(3) 0.1558(13) 0.8285(9) 0.086(3) Uani 1 1 d . . . . .
C17' C 0.7240(4) 0.0973(16) 0.9422(12) 0.113(4) Uani 1 1 d . . . . .
C12' C 0.6805(3) 0.3244(11) 0.6537(10) 0.086(3) Uani 1 1 d . . . . .
H12' H 0.6860 0.4000 0.6107 0.103 Uiso 1 1 calc R U . . .
C8' C 0.5823(2) 0.4701(9) 0.3691(9) 0.069(2) Uani 1 1 d . . . . .
H8'A H 0.5706 0.3999 0.3079 0.083 Uiso 1 1 calc R U . . .
H8'B H 0.5686 0.4807 0.4366 0.083 Uiso 1 1 calc R U . . .
C10' C 0.5386(3) 0.7715(12) 0.1665(10) 0.097(3) Uani 1 1 d . . . . .
H10A H 0.5506 0.7728 0.0946 0.146 Uiso 1 1 calc R U . . .
H10B H 0.5500 0.8356 0.2339 0.146 Uiso 1 1 calc R U . . .
H10C H 0.5130 0.7929 0.1312 0.146 Uiso 1 1 calc R U . . .
C10 C 0.4548(3) 0.2637(11) 0.3404(10) 0.088(3) Uani 1 1 d . . . . .
H10D H 0.4437 0.1875 0.2894 0.132 Uiso 1 1 calc R U . . .
H10E H 0.4434 0.2793 0.4125 0.132 Uiso 1 1 calc R U . . .
H10F H 0.4806 0.2481 0.3773 0.132 Uiso 1 1 calc R U . . .
C17 C 0.2990(4) 0.9218(19) 0.5517(16) 0.121(5) Uani 1 1 d . . . . .
C5' C 0.6701(3) 0.5128(12) 0.3315(11) 0.087(3) Uani 1 1 d . U . . .
H5' H 0.6739 0.5852 0.3899 0.105 Uiso 1 1 calc R U . . .
C15 C 0.2969(3) 0.7690(14) 0.3610(12) 0.099(3) Uani 1 1 d . . . . .
H15 H 0.2716 0.7627 0.3490 0.119 Uiso 1 1 calc R U . . .
C4' C 0.6895(3) 0.5032(15) 0.2334(14) 0.114(4) Uani 1 1 d . U . . .
H4' H 0.7062 0.5697 0.2276 0.137 Uiso 1 1 calc R U . . .
C1 C 0.4361(3) 0.8640(11) 0.1709(9) 0.084(2) Uani 1 1 d . U . . .
H1 H 0.4538 0.8379 0.2484 0.101 Uiso 1 1 calc R U . . .
C3' C 0.6848(3) 0.4009(14) 0.1473(14) 0.108(4) Uani 1 1 d . U . . .
H3' H 0.6982 0.3956 0.0830 0.130 Uiso 1 1 calc R U . . .
C13 C 0.3548(3) 0.8566(11) 0.4799(9) 0.082(2) Uani 1 1 d . . . . .
H13 H 0.3692 0.9077 0.5496 0.098 Uiso 1 1 calc R U . . .
F3' F 0.7607(3) 0.1532(18) 0.9635(11) 0.211(6) Uani 1 1 d . . . . .
C2 C 0.4416(3) 0.9807(11) 0.1015(11) 0.092(3) Uani 1 1 d . U . . .
H2 H 0.4635 1.0282 0.1317 0.111 Uiso 1 1 calc R U . . .
C2' C 0.6597(3) 0.3039(12) 0.1557(12) 0.096(3) Uani 1 1 d . U . . .
H2' H 0.6559 0.2333 0.0951 0.115 Uiso 1 1 calc R U . . .
C16 C 0.3127(3) 0.7001(15) 0.2763(10) 0.097(3) Uani 1 1 d . . . . .
H16 H 0.2986 0.6455 0.2093 0.116 Uiso 1 1 calc R U . . .
C15' C 0.6645(3) 0.0962(11) 0.7835(10) 0.083(3) Uani 1 1 d . . . . .
H15' H 0.6590 0.0213 0.8275 0.100 Uiso 1 1 calc R U . . .
C3 C 0.4159(4) 1.0242(13) -0.0074(12) 0.110(3) Uani 1 1 d . U . . .
H3 H 0.4193 1.1031 -0.0499 0.133 Uiso 1 1 calc R U . . .
C1' C 0.6403(3) 0.3091(11) 0.2516(11) 0.083(2) Uani 1 1 d . U . . .
H1' H 0.6237 0.2417 0.2561 0.100 Uiso 1 1 calc R U . . .
O4 O 0.4919(6) 0.336(3) -0.1427(16) 0.140(8) Uani 0.55 1 d . . P A 1
C4 C 0.3841(4) 0.9492(15) -0.0552(12) 0.118(4) Uani 1 1 d . U . . .
H4 H 0.3668 0.9751 -0.1338 0.142 Uiso 1 1 calc R U . . .
F2 F 0.3186(4) 1.0217(17) 0.6197(17) 0.219(6) Uani 1 1 d . . . . .
F3 F 0.2697(4) 0.967(3) 0.5061(17) 0.327(14) Uani 1 1 d . . . . .
F1 F 0.2967(6) 0.8589(16) 0.6558(19) 0.270(9) Uani 1 1 d . . . . .
O5 O 0.5418(4) 0.365(2) 0.0405(18) 0.127(5) Uani 0.55 1 d . . P A 1
O5B O 0.5085(6) 0.5025(13) -0.029(2) 0.115(7) Uani 0.45 1 d . . P A 2
O4B O 0.5128(7) 0.2740(14) -0.076(2) 0.102(7) Uani 0.45 1 d . . P A 2


_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
S1 O3 1.437(7) 2_656 ?
S1 O3 1.437(7) . ?
S1 O2 1.446(7) . ?
S1 O2 1.446(7) 2_656 ?
S2 O4 1.447(15) 2_655 ?
S2 O4 1.447(15) . ?
S2 O5 1.516(15) 2_655 ?
S2 O5 1.516(15) . ?
S2 O5B 1.458(13) 2_655 ?
S2 O5B 1.458(13) . ?
S2 O4B 1.375(13) . ?
S2 O4B 1.375(13) 2_655 ?
O1' C11' 1.367(11) . ?
O1' C7R 1.447(11) . ?
N004 H00A 0.8900 . ?
N004 H00B 0.8900 . ?
N004 C9' 1.473(11) . ?
N004 C10' 1.504(13) . ?
O1 C11 1.377(11) . ?
O1 C7S 1.438(11) . ?
N007 H00C 0.8900 . ?
N007 H00D 0.8900 . ?
N007 C9 1.479(12) . ?
N007 C10 1.473(12) . ?
C11 C12 1.366(14) . ?
C11 C16 1.409(14) . ?
C11' C16' 1.400(14) . ?
C11' C12' 1.388(13) . ?
F2' C17' 1.227(15) . ?
C7S H7S 0.9800 . ?
C7S C8 1.514(14) . ?
C7S C6 1.503(14) . ?
C14 C17 1.463(18) . ?
C14 C15 1.389(16) . ?
C14 C13 1.380(14) . ?
C9' H9'A 0.9700 . ?
C9' H9'B 0.9700 . ?
C9' C8' 1.497(13) . ?
C12 H12 0.9300 . ?
C12 C13 1.371(14) . ?
F1' C17' 1.267(16) . ?
C6' C7R 1.481(12) . ?
C6' C5' 1.381(13) . ?
C6' C1' 1.400(13) . ?
C7R H7R 0.9800 . ?
C7R C8' 1.543(12) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.492(15) . ?
C6 C5 1.401(14) . ?
C6 C1 1.358(15) . ?
C5 H5 0.9300 . ?
C5 C4 1.39(2) . ?
C13' H13' 0.9300 . ?
C13' C14' 1.386(17) . ?
C13' C12' 1.397(16) . ?
C16' H16' 0.9300 . ?
C16' C15' 1.382(14) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C14' C17' 1.434(16) . ?
C14' C15' 1.370(16) . ?
C17' F3' 1.453(19) . ?
C12' H12' 0.9300 . ?
C8' H8'A 0.9700 . ?
C8' H8'B 0.9700 . ?
C10' H10A 0.9600 . ?
C10' H10B 0.9600 . ?
C10' H10C 0.9600 . ?
C10 H10D 0.9600 . ?
C10 H10E 0.9600 . ?
C10 H10F 0.9600 . ?
C17 F2 1.33(2) . ?
C17 F3 1.171(17) . ?
C17 F1 1.26(2) . ?
C5' H5' 0.9300 . ?
C5' C4' 1.392(14) . ?
C15 H15 0.9300 . ?
C15 C16 1.364(16) . ?
C4' H4' 0.9300 . ?
C4' C3' 1.337(17) . ?
C1 H1 0.9300 . ?
C1 C2 1.417(15) . ?
C3' H3' 0.9300 . ?
C3' C2' 1.375(16) . ?
C13 H13 0.9300 . ?
C2 H2 0.9300 . ?
C2 C3 1.345(17) . ?
C2' H2' 0.9300 . ?
C2' C1' 1.373(14) . ?
C16 H16 0.9300 . ?
C15' H15' 0.9300 . ?
C3 H3 0.9300 . ?
C3 C4 1.39(2) . ?
C1' H1' 0.9300 . ?
C4 H4 0.9300 . ?
O5B O5B 0.97(3) 2_655 ?

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
O3 S1 O3 114.1(7) 2_656 . ?
O3 S1 O2 105.1(4) 2_656 . ?
O3 S1 O2 105.1(4) . 2_656 ?
O3 S1 O2 108.7(5) 2_656 2_656 ?
O3 S1 O2 108.7(5) . . ?
O2 S1 O2 115.6(9) . 2_656 ?
O4 S2 O4 156(2) 2_655 . ?
O4 S2 O5 78.1(10) . 2_655 ?
O4 S2 O5 101.7(11) . . ?
O4 S2 O5 78.1(10) 2_655 . ?
O4 S2 O5 101.7(11) 2_655 2_655 ?
O5 S2 O5 179.2(17) . 2_655 ?
O5B S2 O5B 38.9(11) 2_655 . ?
O4B S2 O5B 151.1(8) 2_655 . ?
O4B S2 O5B 113.2(8) 2_655 2_655 ?
O4B S2 O5B 113.2(8) . . ?
O4B S2 O5B 151.1(8) . 2_655 ?
O4B S2 O4B 95.4(12) . 2_655 ?
C11' O1' C7R 119.3(7) . . ?
H00A N004 H00B 107.8 . . ?
C9' N004 H00A 109.0 . . ?
C9' N004 H00B 109.0 . . ?
C9' N004 C10' 113.0(8) . . ?
C10' N004 H00A 109.0 . . ?
C10' N004 H00B 109.0 . . ?
C11 O1 C7S 119.5(7) . . ?
H00C N007 H00D 107.4 . . ?
C9 N007 H00C 108.4 . . ?
C9 N007 H00D 108.4 . . ?
C10 N007 H00C 108.4 . . ?
C10 N007 H00D 108.4 . . ?
C10 N007 C9 115.7(7) . . ?
O1 C11 C16 113.5(8) . . ?
C12 C11 O1 126.8(8) . . ?
C12 C11 C16 119.6(9) . . ?
O1' C11' C16' 114.3(8) . . ?
O1' C11' C12' 124.5(9) . . ?
C12' C11' C16' 121.2(9) . . ?
O1 C7S H7S 109.2 . . ?
O1 C7S C8 103.9(8) . . ?
O1 C7S C6 113.1(8) . . ?
C8 C7S H7S 109.2 . . ?
C6 C7S H7S 109.2 . . ?
C6 C7S C8 111.9(7) . . ?
C15 C14 C17 120.2(11) . . ?
C13 C14 C17 122.2(11) . . ?
C13 C14 C15 117.6(10) . . ?
N004 C9' H9'A 109.5 . . ?
N004 C9' H9'B 109.5 . . ?
N004 C9' C8' 110.7(7) . . ?
H9'A C9' H9'B 108.1 . . ?
C8' C9' H9'A 109.5 . . ?
C8' C9' H9'B 109.5 . . ?
C11 C12 H12 119.7 . . ?
C11 C12 C13 120.6(9) . . ?
C13 C12 H12 119.7 . . ?
C5' C6' C7R 120.9(8) . . ?
C5' C6' C1' 117.5(8) . . ?
C1' C6' C7R 121.4(8) . . ?
O1' C7R C6' 112.8(7) . . ?
O1' C7R H7R 109.3 . . ?
O1' C7R C8' 103.7(7) . . ?
C6' C7R H7R 109.3 . . ?
C6' C7R C8' 112.3(7) . . ?
C8' C7R H7R 109.3 . . ?
C7S C8 H8A 108.8 . . ?
C7S C8 H8B 108.8 . . ?
H8A C8 H8B 107.7 . . ?
C9 C8 C7S 113.9(8) . . ?
C9 C8 H8A 108.8 . . ?
C9 C8 H8B 108.8 . . ?
C5 C6 C7S 120.5(10) . . ?
C1 C6 C7S 120.6(8) . . ?
C1 C6 C5 118.9(10) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 C6 119.8(13) . . ?
C4 C5 H5 120.1 . . ?
C14' C13' H13' 119.1 . . ?
C14' C13' C12' 121.7(10) . . ?
C12' C13' H13' 119.1 . . ?
C11' C16' H16' 120.3 . . ?
C15' C16' C11' 119.4(10) . . ?
C15' C16' H16' 120.3 . . ?
N007 C9 C8 112.4(8) . . ?
N007 C9 H9A 109.1 . . ?
N007 C9 H9B 109.1 . . ?
C8 C9 H9A 109.1 . . ?
C8 C9 H9B 109.1 . . ?
H9A C9 H9B 107.9 . . ?
C13' C14' C17' 122.7(12) . . ?
C15' C14' C13' 119.6(9) . . ?
C15' C14' C17' 117.7(13) . . ?
F2' C17' F1' 113.6(15) . . ?
F2' C17' C14' 118.4(11) . . ?
F2' C17' F3' 99.5(13) . . ?
F1' C17' C14' 116.2(11) . . ?
F1' C17' F3' 92.2(12) . . ?
C14' C17' F3' 112.2(13) . . ?
C11' C12' C13' 117.5(10) . . ?
C11' C12' H12' 121.3 . . ?
C13' C12' H12' 121.3 . . ?
C9' C8' C7R 111.9(7) . . ?
C9' C8' H8'A 109.2 . . ?
C9' C8' H8'B 109.2 . . ?
C7R C8' H8'A 109.2 . . ?
C7R C8' H8'B 109.2 . . ?
H8'A C8' H8'B 107.9 . . ?
N004 C10' H10A 109.5 . . ?
N004 C10' H10B 109.5 . . ?
N004 C10' H10C 109.5 . . ?
H10A C10' H10B 109.5 . . ?
H10A C10' H10C 109.5 . . ?
H10B C10' H10C 109.5 . . ?
N007 C10 H10D 109.5 . . ?
N007 C10 H10E 109.5 . . ?
N007 C10 H10F 109.5 . . ?
H10D C10 H10E 109.5 . . ?
H10D C10 H10F 109.5 . . ?
H10E C10 H10F 109.5 . . ?
F2 C17 C14 114.5(12) . . ?
F3 C17 C14 119.9(15) . . ?
F3 C17 F2 104.4(19) . . ?
F3 C17 F1 105.5(17) . . ?
F1 C17 C14 114.2(15) . . ?
F1 C17 F2 95.0(17) . . ?
C6' C5' H5' 119.8 . . ?
C6' C5' C4' 120.4(10) . . ?
C4' C5' H5' 119.8 . . ?
C14 C15 H15 118.8 . . ?
C16 C15 C14 122.3(10) . . ?
C16 C15 H15 118.8 . . ?
C5' C4' H4' 119.1 . . ?
C3' C4' C5' 121.8(11) . . ?
C3' C4' H4' 119.1 . . ?
C6 C1 H1 119.9 . . ?
C6 C1 C2 120.3(10) . . ?
C2 C1 H1 119.9 . . ?
C4' C3' H3' 120.7 . . ?
C4' C3' C2' 118.7(9) . . ?
C2' C3' H3' 120.7 . . ?
C14 C13 H13 119.4 . . ?
C12 C13 C14 121.2(10) . . ?
C12 C13 H13 119.4 . . ?
C1 C2 H2 119.4 . . ?
C3 C2 C1 121.2(12) . . ?
C3 C2 H2 119.4 . . ?
C3' C2' H2' 119.3 . . ?
C1' C2' C3' 121.4(10) . . ?
C1' C2' H2' 119.3 . . ?
C11 C16 H16 120.7 . . ?
C15 C16 C11 118.6(10) . . ?
C15 C16 H16 120.7 . . ?
C16' C15' H15' 119.7 . . ?
C14' C15' C16' 120.6(10) . . ?
C14' C15' H15' 119.7 . . ?
C2 C3 H3 120.6 . . ?
C2 C3 C4 118.8(12) . . ?
C4 C3 H3 120.6 . . ?
C6' C1' H1' 119.9 . . ?
C2' C1' C6' 120.3(10) . . ?
C2' C1' H1' 119.9 . . ?
C5 C4 C3 120.7(12) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
O5B O5B S2 70.5(5) 2_655 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1' C11' C16' C15' -177.1(8) . . . . ?
O1' C11' C12' C13' 178.0(9) . . . . ?
O1' C7R C8' C9' -179.3(7) . . . . ?
N004 C9' C8' C7R -178.3(7) . . . . ?
O1 C11 C12 C13 -177.5(9) . . . . ?
O1 C11 C16 C15 179.5(10) . . . . ?
O1 C7S C8 C9 -69.4(10) . . . . ?
O1 C7S C6 C5 -41.0(11) . . . . ?
O1 C7S C6 C1 140.3(8) . . . . ?
C11 O1 C7S C8 168.1(8) . . . . ?
C11 O1 C7S C6 -70.3(9) . . . . ?
C11 C12 C13 C14 -1.3(15) . . . . ?
C11' O1' C7R C6' 77.8(9) . . . . ?
C11' O1' C7R C8' -160.4(7) . . . . ?
C11' C16' C15' C14' -2.4(14) . . . . ?
C7S O1 C11 C12 -13.7(14) . . . . ?
C7S O1 C11 C16 168.9(8) . . . . ?
C7S C8 C9 N007 -92.1(10) . . . . ?
C7S C6 C5 C4 -173.2(10) . . . . ?
C7S C6 C1 C2 174.5(8) . . . . ?
C14 C15 C16 C11 -2.0(18) . . . . ?
C12 C11 C16 C15 1.9(15) . . . . ?
C6' C7R C8' C9' -57.3(10) . . . . ?
C6' C5' C4' C3' 0(2) . . . . ?
C7R O1' C11' C16' 176.1(7) . . . . ?
C7R O1' C11' C12' -3.6(12) . . . . ?
C7R C6' C5' C4' -175.1(11) . . . . ?
C7R C6' C1' C2' 174.6(10) . . . . ?
C8 C7S C6 C5 76.0(11) . . . . ?
C8 C7S C6 C1 -102.7(10) . . . . ?
C6 C7S C8 C9 168.2(9) . . . . ?
C6 C5 C4 C3 -5.6(18) . . . . ?
C6 C1 C2 C3 3.0(15) . . . . ?
C5 C6 C1 C2 -4.3(14) . . . . ?
C13' C14' C17' F2' 103.4(19) . . . . ?
C13' C14' C17' F1' -115.9(16) . . . . ?
C13' C14' C17' F3' -11.6(16) . . . . ?
C13' C14' C15' C16' 1.3(14) . . . . ?
C16' C11' C12' C13' -1.6(14) . . . . ?
C14' C13' C12' C11' 0.6(16) . . . . ?
C17' C14' C15' C16' -179.1(9) . . . . ?
C12' C11' C16' C15' 2.5(13) . . . . ?
C12' C13' C14' C17' -180.0(11) . . . . ?
C12' C13' C14' C15' -0.5(16) . . . . ?
C10' N004 C9' C8' 171.8(8) . . . . ?
C10 N007 C9 C8 172.2(8) . . . . ?
C17 C14 C15 C16 179.1(12) . . . . ?
C17 C14 C13 C12 -177.4(12) . . . . ?
C5' C6' C7R O1' -140.3(9) . . . . ?
C5' C6' C7R C8' 103.0(11) . . . . ?
C5' C6' C1' C2' 0.1(15) . . . . ?
C5' C4' C3' C2' 1(2) . . . . ?
C15 C14 C17 F2 -161.4(14) . . . . ?
C15 C14 C17 F3 -36(3) . . . . ?
C15 C14 C17 F1 90.5(19) . . . . ?
C15 C14 C13 C12 1.2(15) . . . . ?
C4' C3' C2' C1' -1(2) . . . . ?
C1 C6 C5 C4 5.6(15) . . . . ?
C1 C2 C3 C4 -2.9(17) . . . . ?
C3' C2' C1' C6' 0.8(18) . . . . ?
C13 C14 C17 F2 17(2) . . . . ?
C13 C14 C17 F3 143(2) . . . . ?
C13 C14 C17 F1 -90.9(19) . . . . ?
C13 C14 C15 C16 0.4(17) . . . . ?
C2 C3 C4 C5 4.2(19) . . . . ?
C16 C11 C12 C13 -0.3(14) . . . . ?
C15' C14' C17' F2' -76(2) . . . . ?
C15' C14' C17' F1' 64.6(17) . . . . ?
C15' C14' C17' F3' 168.8(11) . . . . ?
C1' C6' C7R O1' 45.3(11) . . . . ?
C1' C6' C7R C8' -71.4(11) . . . . ?
C1' C6' C5' C4' -0.5(17) . . . . ?
O4B S2 O5B O5B 170(3) . . . 2_655 ?
O4B S2 O5B O5B -19(5) 2_655 . . 2_655 ?


# end Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.97307
2 0.02693

# start Validation Reply Form
_vrf_PLAT340_flu_so4_mo_298k     
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01562 Ang.
RESPONSE:This alert is due to poor quality 
of the crystals. Sereval unsuccefully 
attempts were made to obtain better 
diffracting crystals. The reported one iffracted at the 
limited at d= 0.83. Furthermore, 
the structure has showed to be 
twinned crystals. 
;
_vrf_PLAT601_flu_so4_mo_298k     
;
PROBLEM: Unit Cell Contains Solvent Accessible VOIDS of .        120 Ang**3.
RESPONSE:From the final difference map, 
the The maximum density peak 
equals 0.7 
e/A3 
and no atoms associated to 
solvent structure 
were assigned.
;
####################################################################### 
# 
# 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_flx-so4-h
_database_code_depnum_ccdc_archive 'CCDC 2351125'
loop_
_audit_author_name
_audit_author_address
'Paulo Carvalho Jr'
;Federal University of Mato Grosso do Sul
Brazil
;
_audit_update_record             
;
2024-04-25 deposited with the CCDC.	2024-08-05 downloaded from the CCDC.
;
_audit_creation_date             2024-01-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        'Fluoxetine sulfate hydrate'
_chemical_formula_moiety         '0.494(O4 S), C17 H19 F3 N O, H2 O'
_chemical_formula_sum            'C17 H21 F3 N O3.97 S0.50'
_chemical_formula_weight         375.98
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'
N N 0.0061 0.0033 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 1 2 1'
_space_group_name_Hall           'C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   36.047(7)
_cell_length_b                   10.1156(17)
_cell_length_c                   10.3307(16)
_cell_angle_alpha                90
_cell_angle_beta                 106.070(11)
_cell_angle_gamma                90
_cell_volume                     3619.8(11)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9172
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      26.39
_cell_measurement_theta_min      2.66
_shelx_estimated_absorpt_T_max   0.971
_shelx_estimated_absorpt_T_min   0.966
_exptl_absorpt_coefficient_mu    0.172
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1574
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.17
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0873
_diffrn_reflns_av_unetI/netI     0.0418
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            62222
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.023
_diffrn_reflns_theta_max         25.023
_diffrn_reflns_theta_min         2.051
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.883
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.976
_reflns_number_gt                5860
_reflns_number_total             6370
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.890
_refine_diff_density_min         -0.981
_refine_diff_density_rms         0.147
_refine_ls_abs_structure_details 
;
 Flack x determined using 2347 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.11(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         6370
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1398
_refine_ls_R_factor_gt           0.1315
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+100.6538P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2832
_refine_ls_wR_factor_ref         0.2879
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.957(3)
 0.043(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(O01G) = Uanis(O008)
Uanis(C017) = Uanis(C01B) = Uanis(C01D) = Uanis(C018) = Uanis(C01A) =
Uanis(C014)
Uanis(C00B) = Uanis(C012)
Uanis(O1) = Uanis(O011)
Uanis(O01F) = Uanis(O1) = Uanis(O011)
Uanis(O0) = Uanis(O2)
Uanis(C00V) = Uanis(C012)
Uanis(C00O) = Uanis(C00G) = Uanis(C00N) = Uanis(C00U) = Uanis(C00H) =
Uanis(C00M)
Uanis(C00J) = Uanis(C013) = Uanis(C00W) = Uanis(C00Y) = Uanis(C00R) =
Uanis(C00E)
Uanis(C00F) = Uanis(C010) = Uanis(C00P) = Uanis(C00K) = Uanis(C015) =
Uanis(C00Q)
Uanis(O00C) = Uanis(O0) = Uanis(O2)
4. Others
 Fixed Sof: O0(0.5) H0A(0.5) H0B(0.5) O01F(0.5) O1(0.45) O2(0.5) H2A(0.5)
 H2B(0.5)
5.a Free rotating group:
 O00C(H00M,H00N), O0(H0A,H0B), O2(H2A,H2B)
5.b Ternary CH refined with riding coordinates:
 C00V(H00V), C00X(H00X)
5.c Secondary CH2 refined with riding coordinates:
 N00A(H00F,H00I), C00B(H00A,H00B), N00D(H00C,H00D), C012(H01A,H01B), C016(H01F,
 H01G), C019(H01H,H01I)
5.d Aromatic/amide H refined with riding coordinates:
 C00E(H00E), C00G(H00G), C00H(H00H), C00O(H00O), C00P(H00P), C00Q(H00Q),
 C00R(H00R), C00U(H00U), C00W(H00W), C00Y(H00Y), C010(H010), C013(H013),
 C014(H014), C015(H015), C018(H018), C01A(H01J), C01B(H01K), C01D(H01L)
5.e Idealised Me refined as rotating group:
 C00T(H00J,H00K,H00L), C01E(H01C,H01D,H01E)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S001 S 0.5000 0.8645(4) 0.0000 0.0234(10) Uani 1 2 d S T P . .
S002 S 0.5000 0.1468(6) 0.5000 0.081(3) Uani 1 2 d S T P . .
F003 F 0.7150(3) 0.4241(11) 1.5549(8) 0.046(3) Uani 1 1 d . . . . .
F004 F 0.7286(3) 0.5763(9) 1.4272(9) 0.044(2) Uani 1 1 d . . . . .
O005 O 0.6155(3) 0.2180(10) 0.9976(9) 0.029(2) Uani 1 1 d . . . . .
F006 F 0.7621(2) 0.3939(10) 1.4646(8) 0.040(2) Uani 1 1 d . . . . .
O007 O 0.6440(3) 0.8945(10) 0.2930(10) 0.031(2) Uani 1 1 d . . . . .
O008 O 0.4669(4) 0.7857(15) 0.0112(15) 0.069(3) Uani 1 1 d . . . . .
F009 F 0.6822(3) 0.4979(10) -0.1247(11) 0.056(3) Uani 1 1 d . . . . .
N00A N 0.5525(4) 1.1405(11) 0.2565(11) 0.027(3) Uani 1 1 d . . . . .
H00F H 0.5394 1.1515 0.3195 0.032 Uiso 1 1 calc R U . . .
H00I H 0.5432 1.0666 0.2082 0.032 Uiso 1 1 calc R U . . .
C00B C 0.5826(4) -0.0778(12) 0.7841(13) 0.0205(16) Uani 1 1 d . . . . .
H00A H 0.5950 -0.0601 0.7113 0.025 Uiso 1 1 calc R U . . .
H00B H 0.5981 -0.1452 0.8450 0.025 Uiso 1 1 calc R U . . .
O00C O 0.4614(4) 0.5094(10) 0.0117(14) 0.047(3) Uani 1 1 d G . . . .
H00M H 0.4833 0.5113 -0.0080 0.070 Uiso 1 1 d G U . . .
H00N H 0.4556 0.5922 0.0186 0.070 Uiso 1 1 d G U . . .
N00D N 0.5418(4) -0.1283(16) 0.7243(12) 0.042(3) Uani 1 1 d . . . . .
H00C H 0.5294 -0.1333 0.7900 0.050 Uiso 1 1 calc R U . . .
H00D H 0.5285 -0.0707 0.6604 0.050 Uiso 1 1 calc R U . . .
C00E C 0.6740(4) 0.0176(14) 0.8351(14) 0.0290(13) Uani 1 1 d . . . . .
H00E H 0.6787 -0.0533 0.8978 0.035 Uiso 1 1 calc R U . . .
C00F C 0.6561(4) 0.8183(15) 0.1997(14) 0.0294(13) Uani 1 1 d . . . . .
C00G C 0.6354(4) 0.3855(13) 1.1584(13) 0.0254(12) Uani 1 1 d . . . . .
H00G H 0.6110 0.4265 1.1222 0.030 Uiso 1 1 calc R U . . .
C00H C 0.7083(4) 0.2637(13) 1.2637(13) 0.0254(12) Uani 1 1 d . . . . .
H00H H 0.7328 0.2231 1.2997 0.030 Uiso 1 1 calc R U . . .
F00I F 0.7023(4) 0.6778(14) -0.1842(12) 0.080(4) Uani 1 1 d . . . . .
C00J C 0.6466(4) 0.1084(14) 0.8379(15) 0.0290(13) Uani 1 1 d . . . . .
C00K C 0.6856(4) 0.6770(15) 0.0220(13) 0.0294(13) Uani 1 1 d . . . . .
F00L F 0.7391(4) 0.5742(19) -0.0242(14) 0.117(7) Uani 1 1 d . . . . .
C00M C 0.6974(4) 0.3806(14) 1.3208(13) 0.0254(12) Uani 1 1 d . . . . .
C00N C 0.6453(4) 0.2687(13) 1.1025(14) 0.0254(12) Uani 1 1 d . . . . .
C00O C 0.6620(4) 0.4377(13) 1.2662(13) 0.0254(12) Uani 1 1 d . . . . .
H00O H 0.6558 0.5167 1.3053 0.030 Uiso 1 1 calc R U . . .
C00P C 0.6468(4) 0.6658(15) 0.0139(14) 0.0294(13) Uani 1 1 d . . . . .
H00P H 0.6307 0.6094 -0.0515 0.035 Uiso 1 1 calc R U . . .
C00Q C 0.6945(4) 0.8313(14) 0.2104(14) 0.0294(13) Uani 1 1 d . . . . .
H00Q H 0.7105 0.8869 0.2770 0.035 Uiso 1 1 calc R U . . .
C00R C 0.6954(4) 0.0268(14) 0.7411(15) 0.0290(13) Uani 1 1 d . . . . .
H00R H 0.7141 -0.0386 0.7392 0.035 Uiso 1 1 calc R U . . .
C00S C 0.7261(4) 0.4420(14) 1.4386(14) 0.029(3) Uani 1 1 d . . . . .
C00T C 0.5453(5) 1.2588(13) 0.1632(15) 0.034(4) Uani 1 1 d . . . . .
H00J H 0.5565 1.2422 0.0882 0.051 Uiso 1 1 calc R U . . .
H00K H 0.5574 1.3372 0.2130 0.051 Uiso 1 1 calc R U . . .
H00L H 0.5175 1.2735 0.1280 0.051 Uiso 1 1 calc R U . . .
C00U C 0.6807(4) 0.2117(13) 1.1507(13) 0.0254(12) Uani 1 1 d . . . . .
H00U H 0.6869 0.1354 1.1072 0.030 Uiso 1 1 calc R U . . .
C00V C 0.6220(4) 0.0934(12) 0.9338(13) 0.0205(16) Uani 1 1 d . . . . .
H00V H 0.6342 0.0276 1.0050 0.025 Uiso 1 1 calc R U . . .
C00W C 0.6618(4) 0.2304(14) 0.6515(15) 0.0290(13) Uani 1 1 d . . . . .
H00W H 0.6577 0.3033 0.5912 0.035 Uiso 1 1 calc R U . . .
C00X C 0.6051(4) 0.8741(15) 0.3070(14) 0.030(3) Uani 1 1 d . . . . .
H00X H 0.5857 0.8796 0.2167 0.037 Uiso 1 1 calc R U . . .
C00Y C 0.6891(4) 0.1325(14) 0.6498(15) 0.0290(13) Uani 1 1 d . . . . .
H00Y H 0.7036 0.1377 0.5859 0.035 Uiso 1 1 calc R U . . .
C00Z C 0.7039(5) 0.600(2) -0.070(2) 0.054(5) Uani 1 1 d . . . . .
C010 C 0.6315(4) 0.7376(14) 0.1019(13) 0.0294(13) Uani 1 1 d . . . . .
H010 H 0.6048 0.7321 0.0960 0.035 Uiso 1 1 calc R U . . .
O011 O 0.4976(4) 0.2156(16) 0.3849(12) 0.065(4) Uani 1 1 d . . . . .
C012 C 0.5811(4) 0.0503(12) 0.8630(13) 0.0205(16) Uani 1 1 d . . . . .
H01A H 0.5677 0.1204 0.8005 0.025 Uiso 1 1 calc R U . . .
H01B H 0.5666 0.0347 0.9301 0.025 Uiso 1 1 calc R U . . .
C013 C 0.6399(4) 0.2157(14) 0.7497(14) 0.0290(13) Uani 1 1 d . . . . .
H013 H 0.6209 0.2795 0.7538 0.035 Uiso 1 1 calc R U . . .
C014 C 0.5677(5) 0.6684(16) 0.3258(15) 0.0390(16) Uani 1 1 d . . . . .
H014 H 0.5485 0.6985 0.2483 0.047 Uiso 1 1 calc R U . . .
C015 C 0.7095(4) 0.7610(14) 0.1210(13) 0.0294(13) Uani 1 1 d . . . . .
H015 H 0.7361 0.7691 0.1261 0.035 Uiso 1 1 calc R U . . .
C016 C 0.5991(5) 0.9859(17) 0.3950(15) 0.043(4) Uani 1 1 d . . . . .
H01F H 0.6214 0.9894 0.4763 0.051 Uiso 1 1 calc R U . . .
H01G H 0.5758 0.9674 0.4248 0.051 Uiso 1 1 calc R U . . .
C017 C 0.6015(5) 0.7411(16) 0.3732(15) 0.0390(16) Uani 1 1 d . . . . .
C018 C 0.5916(5) 0.5131(17) 0.5066(15) 0.0390(16) Uani 1 1 d . . . . .
H018 H 0.5880 0.4358 0.5541 0.047 Uiso 1 1 calc R U . . .
C019 C 0.5944(5) 1.1221(18) 0.3256(18) 0.046(5) Uani 1 1 d . . . . .
H01H H 0.6037 1.1927 0.3932 0.056 Uiso 1 1 calc R U . . .
H01I H 0.6096 1.1258 0.2593 0.056 Uiso 1 1 calc R U . . .
C01A C 0.5611(5) 0.5510(16) 0.3899(15) 0.0390(16) Uani 1 1 d . . . . .
H01J H 0.5381 0.5005 0.3583 0.047 Uiso 1 1 calc R U . . .
C01B C 0.6310(5) 0.6992(16) 0.4874(14) 0.0390(16) Uani 1 1 d . . . . .
H01K H 0.6542 0.7479 0.5201 0.047 Uiso 1 1 calc R U . . .
O0 O 0.4446(8) 0.385(2) 0.210(3) 0.047(3) Uani 0.5 1 d G . P A 2
H0A H 0.4278 0.3300 0.1624 0.070 Uiso 0.5 1 d G U P A 2
H0B H 0.4521 0.4318 0.1516 0.070 Uiso 0.5 1 d G U P A 2
C01D C 0.6239(5) 0.5790(16) 0.5512(15) 0.0390(16) Uani 1 1 d . . . . .
H01L H 0.6431 0.5467 0.6274 0.047 Uiso 1 1 calc R U . . .
C01E C 0.5422(5) -0.2607(17) 0.6629(16) 0.041(4) Uani 1 1 d . . . . .
H01C H 0.5529 -0.2535 0.5858 0.061 Uiso 1 1 calc R U . . .
H01D H 0.5158 -0.2950 0.6324 0.061 Uiso 1 1 calc R U . . .
H01E H 0.5581 -0.3210 0.7298 0.061 Uiso 1 1 calc R U . . .
O01F O 0.4932(8) 0.008(3) 0.545(2) 0.065(4) Uani 0.5 1 d . . P B .
O01G O 0.5121(4) 0.9395(15) 0.1235(15) 0.069(3) Uani 1 1 d . . . . .
O1 O 0.5517(9) 0.145(4) 0.547(3) 0.065(4) Uani 0.45 1 d . . P B 1
O2 O 0.4515(8) 0.422(2) 0.282(3) 0.047(3) Uani 0.5 1 d G . P C 1
H2A H 0.4682 0.3746 0.3406 0.070 Uiso 0.5 1 d G U P C 1
H2B H 0.4643 0.4916 0.2703 0.070 Uiso 0.5 1 d G U P C 1


_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
S001 O008 1.467(13) 2_655 ?
S001 O008 1.467(13) . ?
S001 O01G 1.444(12) . ?
S001 O01G 1.444(12) 2_655 ?
S002 O011 1.360(13) . ?
S002 O011 1.360(13) 2_656 ?
S002 O01F 1.52(3) 2_656 ?
S002 O01F 1.52(3) . ?
S002 O1 1.79(3) . ?
S002 O1 1.79(3) 2_656 ?
F003 C00S 1.379(17) . ?
F004 C00S 1.369(17) . ?
O005 C00N 1.395(16) . ?
O005 C00V 1.471(16) . ?
F006 C00S 1.343(17) . ?
O007 C00F 1.396(18) . ?
O007 C00X 1.464(17) . ?
F009 C00Z 1.33(2) . ?
N00A H00F 0.9100 . ?
N00A H00I 0.9100 . ?
N00A C00T 1.513(18) . ?
N00A C019 1.49(2) . ?
C00B H00A 0.9900 . ?
C00B H00B 0.9900 . ?
C00B N00D 1.519(17) . ?
C00B C012 1.539(17) . ?
O00C H00M 0.8688 . ?
O00C H00N 0.8702 . ?
N00D H00C 0.9100 . ?
N00D H00D 0.9100 . ?
N00D C01E 1.48(2) . ?
C00E H00E 0.9500 . ?
C00E C00J 1.35(2) . ?
C00E C00R 1.40(2) . ?
C00F C00Q 1.36(2) . ?
C00F C010 1.41(2) . ?
C00G H00G 0.9500 . ?
C00G C00N 1.404(19) . ?
C00G C00O 1.360(19) . ?
C00H H00H 0.9500 . ?
C00H C00M 1.425(19) . ?
C00H C00U 1.410(19) . ?
F00I C00Z 1.40(2) . ?
C00J C00V 1.508(19) . ?
C00J C013 1.394(19) . ?
C00K C00P 1.38(2) . ?
C00K C00Z 1.51(2) . ?
C00K C015 1.42(2) . ?
F00L C00Z 1.25(2) . ?
C00M C00O 1.372(19) . ?
C00M C00S 1.496(19) . ?
C00N C00U 1.363(19) . ?
C00O H00O 0.9500 . ?
C00P H00P 0.9500 . ?
C00P C010 1.39(2) . ?
C00Q H00Q 0.9500 . ?
C00Q C015 1.39(2) . ?
C00R H00R 0.9500 . ?
C00R C00Y 1.402(19) . ?
C00T H00J 0.9800 . ?
C00T H00K 0.9800 . ?
C00T H00L 0.9800 . ?
C00U H00U 0.9500 . ?
C00V H00V 1.0000 . ?
C00V C012 1.518(18) . ?
C00W H00W 0.9500 . ?
C00W C00Y 1.40(2) . ?
C00W C013 1.46(2) . ?
C00X H00X 1.0000 . ?
C00X C016 1.50(2) . ?
C00X C017 1.53(2) . ?
C00Y H00Y 0.9500 . ?
C010 H010 0.9500 . ?
C012 H01A 0.9900 . ?
C012 H01B 0.9900 . ?
C013 H013 0.9500 . ?
C014 H014 0.9500 . ?
C014 C017 1.39(2) . ?
C014 C01A 1.41(2) . ?
C015 H015 0.9500 . ?
C016 H01F 0.9900 . ?
C016 H01G 0.9900 . ?
C016 C019 1.54(2) . ?
C017 C01B 1.42(2) . ?
C018 H018 0.9500 . ?
C018 C01A 1.44(2) . ?
C018 C01D 1.31(2) . ?
C019 H01H 0.9900 . ?
C019 H01I 0.9900 . ?
C01A H01J 0.9500 . ?
C01B H01K 0.9500 . ?
C01B C01D 1.44(2) . ?
O0 H0A 0.8702 . ?
O0 H0B 0.8702 . ?
C01D H01L 0.9500 . ?
C01E H01C 0.9800 . ?
C01E H01D 0.9800 . ?
C01E H01E 0.9800 . ?
O01F O01F 1.17(5) 2_656 ?
O2 H2A 0.8683 . ?
O2 H2B 0.8683 . ?

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
O008 S001 O008 114.2(13) . 2_655 ?
O01G S001 O008 105.6(7) . . ?
O01G S001 O008 107.6(10) 2_655 . ?
O01G S001 O008 107.6(10) . 2_655 ?
O01G S001 O008 105.6(7) 2_655 2_655 ?
O01G S001 O01G 116.7(14) . 2_655 ?
O011 S002 O011 118.4(14) 2_656 . ?
O011 S002 O01F 139.9(13) . . ?
O011 S002 O01F 100.4(12) . 2_656 ?
O011 S002 O01F 100.4(12) 2_656 . ?
O011 S002 O01F 139.9(12) 2_656 2_656 ?
O011 S002 O1 92.8(11) 2_656 2_656 ?
O011 S002 O1 87.7(11) . 2_656 ?
O011 S002 O1 87.7(11) 2_656 . ?
O011 S002 O1 92.8(11) . . ?
O01F S002 O01F 45.3(18) 2_656 . ?
O01F S002 O1 98.8(16) . . ?
O01F S002 O1 98.8(16) 2_656 2_656 ?
O01F S002 O1 80.2(16) . 2_656 ?
O01F S002 O1 80.2(16) 2_656 . ?
O1 S002 O1 179(2) 2_656 . ?
C00N O005 C00V 118.6(10) . . ?
C00F O007 C00X 118.8(11) . . ?
H00F N00A H00I 107.9 . . ?
C00T N00A H00F 109.2 . . ?
C00T N00A H00I 109.2 . . ?
C019 N00A H00F 109.2 . . ?
C019 N00A H00I 109.2 . . ?
C019 N00A C00T 112.0(12) . . ?
H00A C00B H00B 108.3 . . ?
N00D C00B H00A 109.9 . . ?
N00D C00B H00B 109.9 . . ?
N00D C00B C012 109.0(11) . . ?
C012 C00B H00A 109.9 . . ?
C012 C00B H00B 109.9 . . ?
H00M O00C H00N 104.6 . . ?
C00B N00D H00C 109.5 . . ?
C00B N00D H00D 109.5 . . ?
H00C N00D H00D 108.1 . . ?
C01E N00D C00B 110.8(12) . . ?
C01E N00D H00C 109.5 . . ?
C01E N00D H00D 109.5 . . ?
C00J C00E H00E 119.5 . . ?
C00J C00E C00R 120.9(13) . . ?
C00R C00E H00E 119.5 . . ?
O007 C00F C010 124.1(14) . . ?
C00Q C00F O007 113.3(13) . . ?
C00Q C00F C010 122.6(15) . . ?
C00N C00G H00G 121.3 . . ?
C00O C00G H00G 121.3 . . ?
C00O C00G C00N 117.5(13) . . ?
C00M C00H H00H 121.9 . . ?
C00U C00H H00H 121.9 . . ?
C00U C00H C00M 116.1(12) . . ?
C00E C00J C00V 120.7(12) . . ?
C00E C00J C013 120.7(14) . . ?
C013 C00J C00V 118.6(13) . . ?
C00P C00K C00Z 122.0(14) . . ?
C00P C00K C015 119.6(14) . . ?
C015 C00K C00Z 118.4(14) . . ?
C00H C00M C00S 118.3(12) . . ?
C00O C00M C00H 120.7(12) . . ?
C00O C00M C00S 121.0(13) . . ?
O005 C00N C00G 113.6(12) . . ?
C00U C00N O005 124.8(12) . . ?
C00U C00N C00G 121.6(13) . . ?
C00G C00O C00M 122.6(13) . . ?
C00G C00O H00O 118.7 . . ?
C00M C00O H00O 118.7 . . ?
C00K C00P H00P 120.1 . . ?
C00K C00P C010 119.7(14) . . ?
C010 C00P H00P 120.1 . . ?
C00F C00Q H00Q 121.0 . . ?
C00F C00Q C015 118.1(14) . . ?
C015 C00Q H00Q 121.0 . . ?
C00E C00R H00R 120.0 . . ?
C00E C00R C00Y 120.0(14) . . ?
C00Y C00R H00R 120.0 . . ?
F003 C00S C00M 110.7(12) . . ?
F004 C00S F003 104.3(12) . . ?
F004 C00S C00M 112.9(11) . . ?
F006 C00S F003 105.9(11) . . ?
F006 C00S F004 107.0(12) . . ?
F006 C00S C00M 115.1(12) . . ?
N00A C00T H00J 109.5 . . ?
N00A C00T H00K 109.5 . . ?
N00A C00T H00L 109.5 . . ?
H00J C00T H00K 109.5 . . ?
H00J C00T H00L 109.5 . . ?
H00K C00T H00L 109.5 . . ?
C00H C00U H00U 119.3 . . ?
C00N C00U C00H 121.3(13) . . ?
C00N C00U H00U 119.3 . . ?
O005 C00V C00J 113.9(10) . . ?
O005 C00V H00V 109.4 . . ?
O005 C00V C012 101.9(10) . . ?
C00J C00V H00V 109.4 . . ?
C00J C00V C012 112.4(11) . . ?
C012 C00V H00V 109.4 . . ?
C00Y C00W H00W 121.4 . . ?
C00Y C00W C013 117.1(13) . . ?
C013 C00W H00W 121.4 . . ?
O007 C00X H00X 110.0 . . ?
O007 C00X C016 104.8(11) . . ?
O007 C00X C017 111.7(13) . . ?
C016 C00X H00X 110.0 . . ?
C016 C00X C017 110.3(12) . . ?
C017 C00X H00X 110.0 . . ?
C00R C00Y H00Y 119.6 . . ?
C00W C00Y C00R 120.9(14) . . ?
C00W C00Y H00Y 119.6 . . ?
F009 C00Z F00I 101.3(14) . . ?
F009 C00Z C00K 111.2(16) . . ?
F00I C00Z C00K 108.6(14) . . ?
F00L C00Z F009 114.2(17) . . ?
F00L C00Z F00I 104(2) . . ?
F00L C00Z C00K 116.3(15) . . ?
C00F C010 H010 120.5 . . ?
C00P C010 C00F 119.1(14) . . ?
C00P C010 H010 120.5 . . ?
C00B C012 H01A 109.9 . . ?
C00B C012 H01B 109.9 . . ?
C00V C012 C00B 108.9(11) . . ?
C00V C012 H01A 109.9 . . ?
C00V C012 H01B 109.9 . . ?
H01A C012 H01B 108.3 . . ?
C00J C013 C00W 120.3(14) . . ?
C00J C013 H013 119.8 . . ?
C00W C013 H013 119.8 . . ?
C017 C014 H014 119.2 . . ?
C017 C014 C01A 121.6(15) . . ?
C01A C014 H014 119.2 . . ?
C00K C015 H015 119.5 . . ?
C00Q C015 C00K 120.9(14) . . ?
C00Q C015 H015 119.5 . . ?
C00X C016 H01F 108.7 . . ?
C00X C016 H01G 108.7 . . ?
C00X C016 C019 114.0(13) . . ?
H01F C016 H01G 107.6 . . ?
C019 C016 H01F 108.7 . . ?
C019 C016 H01G 108.7 . . ?
C014 C017 C00X 118.8(13) . . ?
C014 C017 C01B 121.2(15) . . ?
C01B C017 C00X 119.8(15) . . ?
C01A C018 H018 118.0 . . ?
C01D C018 H018 118.0 . . ?
C01D C018 C01A 123.9(16) . . ?
N00A C019 C016 107.5(13) . . ?
N00A C019 H01H 110.2 . . ?
N00A C019 H01I 110.2 . . ?
C016 C019 H01H 110.2 . . ?
C016 C019 H01I 110.2 . . ?
H01H C019 H01I 108.5 . . ?
C014 C01A C018 115.3(17) . . ?
C014 C01A H01J 122.3 . . ?
C018 C01A H01J 122.3 . . ?
C017 C01B H01K 121.7 . . ?
C017 C01B C01D 116.5(16) . . ?
C01D C01B H01K 121.7 . . ?
H0A O0 H0B 104.4 . . ?
C018 C01D C01B 121.4(15) . . ?
C018 C01D H01L 119.3 . . ?
C01B C01D H01L 119.3 . . ?
N00D C01E H01C 109.5 . . ?
N00D C01E H01D 109.5 . . ?
N00D C01E H01E 109.5 . . ?
H01C C01E H01D 109.5 . . ?
H01C C01E H01E 109.5 . . ?
H01D C01E H01E 109.5 . . ?
O01F O01F S002 67.4(9) 2_656 . ?
H2A O2 H2B 104.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O005 C00N C00U C00H -175.2(13) . . . . ?
O005 C00V C012 C00B 177.4(9) . . . . ?
O007 C00F C00Q C015 -179.2(12) . . . . ?
O007 C00F C010 C00P 180.0(13) . . . . ?
O007 C00X C016 C019 70.8(16) . . . . ?
O007 C00X C017 C014 -140.8(14) . . . . ?
O007 C00X C017 C01B 44.0(18) . . . . ?
N00D C00B C012 C00V 174.6(11) . . . . ?
C00E C00J C00V O005 138.8(13) . . . . ?
C00E C00J C00V C012 -105.8(15) . . . . ?
C00E C00J C013 C00W 1(2) . . . . ?
C00E C00R C00Y C00W 0(2) . . . . ?
C00F O007 C00X C016 -170.2(12) . . . . ?
C00F O007 C00X C017 70.4(15) . . . . ?
C00F C00Q C015 C00K 0(2) . . . . ?
C00G C00N C00U C00H 3(2) . . . . ?
C00H C00M C00O C00G 1(2) . . . . ?
C00H C00M C00S F003 -108.7(15) . . . . ?
C00H C00M C00S F004 134.8(14) . . . . ?
C00H C00M C00S F006 11.4(19) . . . . ?
C00J C00E C00R C00Y 1(2) . . . . ?
C00J C00V C012 C00B 55.0(14) . . . . ?
C00K C00P C010 C00F -1(2) . . . . ?
C00M C00H C00U C00N -2(2) . . . . ?
C00N O005 C00V C00J -76.6(15) . . . . ?
C00N O005 C00V C012 162.1(11) . . . . ?
C00N C00G C00O C00M 0(2) . . . . ?
C00O C00G C00N O005 176.4(12) . . . . ?
C00O C00G C00N C00U -2(2) . . . . ?
C00O C00M C00S F003 73.5(17) . . . . ?
C00O C00M C00S F004 -43.1(19) . . . . ?
C00O C00M C00S F006 -166.4(13) . . . . ?
C00P C00K C00Z F009 -19(2) . . . . ?
C00P C00K C00Z F00I 91.4(19) . . . . ?
C00P C00K C00Z F00L -152.1(19) . . . . ?
C00P C00K C015 C00Q 0(2) . . . . ?
C00Q C00F C010 C00P 1(2) . . . . ?
C00R C00E C00J C00V 176.3(13) . . . . ?
C00R C00E C00J C013 -2(2) . . . . ?
C00S C00M C00O C00G 179.3(13) . . . . ?
C00T N00A C019 C016 -169.1(12) . . . . ?
C00U C00H C00M C00O 0(2) . . . . ?
C00U C00H C00M C00S -178.3(13) . . . . ?
C00V O005 C00N C00G -178.1(11) . . . . ?
C00V O005 C00N C00U 0.6(19) . . . . ?
C00V C00J C013 C00W -177.2(13) . . . . ?
C00X O007 C00F C00Q -170.4(12) . . . . ?
C00X O007 C00F C010 11(2) . . . . ?
C00X C016 C019 N00A 88.5(18) . . . . ?
C00X C017 C01B C01D 174.6(14) . . . . ?
C00Y C00W C013 C00J 1(2) . . . . ?
C00Z C00K C00P C010 179.4(15) . . . . ?
C00Z C00K C015 C00Q -178.5(14) . . . . ?
C010 C00F C00Q C015 0(2) . . . . ?
O011 S002 O01F O01F -156(3) 2_656 . . 2_656 ?
O011 S002 O01F O01F 39(4) . . . 2_656 ?
C012 C00B N00D C01E -172.4(12) . . . . ?
C013 C00J C00V O005 -42.8(18) . . . . ?
C013 C00J C00V C012 72.5(16) . . . . ?
C013 C00W C00Y C00R -1(2) . . . . ?
C014 C017 C01B C01D 0(2) . . . . ?
C015 C00K C00P C010 1(2) . . . . ?
C015 C00K C00Z F009 159.7(14) . . . . ?
C015 C00K C00Z F00I -89.7(17) . . . . ?
C015 C00K C00Z F00L 27(3) . . . . ?
C016 C00X C017 C014 103.1(16) . . . . ?
C016 C00X C017 C01B -72.1(18) . . . . ?
C017 C00X C016 C019 -168.9(14) . . . . ?
C017 C014 C01A C018 0(2) . . . . ?
C017 C01B C01D C018 -1(2) . . . . ?
C01A C014 C017 C00X -174.3(14) . . . . ?
C01A C014 C017 C01B 1(2) . . . . ?
C01A C018 C01D C01B 2(3) . . . . ?
C01D C018 C01A C014 -1(2) . . . . ?
O1 S002 O01F O01F 113(3) 2_656 . . 2_656 ?
O1 S002 O01F O01F -67(3) . . . 2_656 ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.957(3)
2 0.043(3)

####################################################################### 
# 
# 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_crd001-1-01_0002_run0_merged_hkl4_sg19
_database_code_depnum_ccdc_archive 'CCDC 2351126'
loop_
_audit_author_name
_audit_author_address
'Paulo Carvalho Jr'
;Federal University of Mato Grosso do Sul
Brazil
;
_audit_update_record             
;
2024-04-25 deposited with the CCDC.	2024-08-05 downloaded from the CCDC.
;
_audit_creation_date             2024-04-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        '(S)-Fluoxetine tetrafluoroborate'
_chemical_formula_moiety         'C17 H19 F3 N O, B F4'
_chemical_formula_sum            'C17 H19 B F7 N O'
_chemical_formula_weight         397.14
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0026 0.0014 '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'
B B 0.0013 0.0006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0154 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0052 0.0029 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0094 0.0054 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   6.0800(19)
_cell_length_b                   10.8900(16)
_cell_length_c                   27.600(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1827.4(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5554
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      28.599
_cell_measurement_theta_min      1.391
_shelx_estimated_absorpt_T_max   0.992
_shelx_estimated_absorpt_T_min   0.954
_exptl_absorpt_coefficient_mu    0.120
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.107
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_av_unetI/netI     0.0118
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            122396
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        23.710
_diffrn_reflns_theta_max         28.599
_diffrn_reflns_theta_min         1.391
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.990
_diffrn_radiation_type           synchrotron
_diffrn_source                   synchrotron
_diffrn_measurement_device       
'Manaca beamline,Sirius (Brazilian Synchrotron Light Laboratory, PILATUS2M'
_diffrn_radiation_wavelength     0.670185
_reflns_Friedel_coverage         0.746
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                5518
_reflns_number_total             5554
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.511
_refine_diff_density_min         -0.347
_refine_diff_density_rms         0.045
_refine_ls_abs_structure_details 
;
 Flack x determined using 2348 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.08(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         5554
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0322
_refine_ls_R_factor_gt           0.0320
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0541P)²+0.3866P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0907
_refine_ls_wR_factor_ref         0.0909
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1)
2.b Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B)
2.c Aromatic/amide H refined with riding coordinates:
 C12(H12), C8(H8), C13(H13), C9(H9), C10(H10), C15(H15), C16(H16), C7(H7),
 C6(H6)
2.d Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
F2 F 0.30183(16) 1.05397(9) 0.76419(4) 0.0276(2) Uani 1 1 d . . . . .
O1 O 0.45908(16) 0.68406(8) 0.64990(3) 0.01629(17) Uani 1 1 d . . . . .
F3 F 0.12212(17) 1.11216(12) 0.69551(4) 0.0366(2) Uani 1 1 d . . . . .
F4 F -0.06614(19) 1.09327(12) 0.76551(4) 0.0401(3) Uani 1 1 d . . . . .
F7 F 0.5002(3) 0.21018(11) 0.51859(4) 0.0513(4) Uani 1 1 d . . . . .
F1 F 0.06441(17) 0.92310(10) 0.72685(6) 0.0446(3) Uani 1 1 d . . . . .
N1 N 0.40586(18) 0.76268(10) 0.74794(4) 0.01658(19) Uani 1 1 d . . . . .
H1A H 0.2823 0.8003 0.7367 0.020 Uiso 1 1 calc R U . . .
H1B H 0.4146 0.6875 0.7337 0.020 Uiso 1 1 calc R U . . .
F5 F 0.2397(3) 0.16246(13) 0.56597(6) 0.0604(4) Uani 1 1 d . . . . .
F6 F 0.5695(4) 0.13675(11) 0.58893(5) 0.0670(5) Uani 1 1 d . . . . .
C11 C 0.4673(2) 0.57143(11) 0.62776(4) 0.0157(2) Uani 1 1 d . . . . .
C2 C 0.5976(2) 0.87181(11) 0.68027(4) 0.0168(2) Uani 1 1 d . . . . .
H2A H 0.7077 0.9373 0.6747 0.020 Uiso 1 1 calc R U . . .
H2B H 0.4511 0.9066 0.6727 0.020 Uiso 1 1 calc R U . . .
C3 C 0.6025(2) 0.83708(11) 0.73363(4) 0.0163(2) Uani 1 1 d . . . . .
H3A H 0.7377 0.7894 0.7404 0.020 Uiso 1 1 calc R U . . .
H3B H 0.6075 0.9128 0.7535 0.020 Uiso 1 1 calc R U . . .
C1 C 0.6435(2) 0.76667(12) 0.64497(4) 0.0158(2) Uani 1 1 d . . . . .
H1 H 0.7819 0.7235 0.6546 0.019 Uiso 1 1 calc R U . . .
C4 C 0.3869(2) 0.74642(14) 0.80128(5) 0.0220(2) Uani 1 1 d . . . . .
H4A H 0.2549 0.6983 0.8087 0.033 Uiso 1 1 calc R U . . .
H4B H 0.3763 0.8270 0.8169 0.033 Uiso 1 1 calc R U . . .
H4C H 0.5171 0.7032 0.8134 0.033 Uiso 1 1 calc R U . . .
C5 C 0.6674(2) 0.81653(12) 0.59404(5) 0.0173(2) Uani 1 1 d . . . . .
C12 C 0.2797(2) 0.49912(12) 0.63397(5) 0.0191(2) Uani 1 1 d . . . . .
H12 H 0.1594 0.5292 0.6525 0.023 Uiso 1 1 calc R U . . .
C8 C 0.7177(3) 0.92353(14) 0.50295(5) 0.0295(3) Uani 1 1 d . . . . .
H8 H 0.7344 0.9599 0.4719 0.035 Uiso 1 1 calc R U . . .
C13 C 0.2689(3) 0.38333(13) 0.61312(5) 0.0220(3) Uani 1 1 d . . . . .
H13 H 0.1421 0.3337 0.6177 0.026 Uiso 1 1 calc R U . . .
C9 C 0.5207(3) 0.86730(14) 0.51540(5) 0.0259(3) Uani 1 1 d . . . . .
H9 H 0.4031 0.8648 0.4928 0.031 Uiso 1 1 calc R U . . .
C14 C 0.4440(3) 0.33996(12) 0.58558(5) 0.0231(3) Uani 1 1 d . . . . .
C10 C 0.4952(2) 0.81443(13) 0.56112(5) 0.0211(2) Uani 1 1 d . . . . .
H10 H 0.3596 0.7769 0.5697 0.025 Uiso 1 1 calc R U . . .
C15 C 0.6308(3) 0.41188(13) 0.57938(5) 0.0223(3) Uani 1 1 d . . . . .
H15 H 0.7502 0.3818 0.5606 0.027 Uiso 1 1 calc R U . . .
C16 C 0.6439(2) 0.52818(12) 0.60056(5) 0.0191(2) Uani 1 1 d . . . . .
H16 H 0.7718 0.5772 0.5964 0.023 Uiso 1 1 calc R U . . .
C7 C 0.8889(3) 0.92652(15) 0.53564(6) 0.0298(3) Uani 1 1 d . . . . .
H7 H 1.0232 0.9656 0.5272 0.036 Uiso 1 1 calc R U . . .
C6 C 0.8658(2) 0.87240(14) 0.58108(6) 0.0241(3) Uani 1 1 d . . . . .
H6 H 0.9851 0.8735 0.6033 0.029 Uiso 1 1 calc R U . . .
C17 C 0.4395(4) 0.21287(14) 0.56462(6) 0.0326(4) Uani 1 1 d . . . . .
B00R B 0.1046(3) 1.04654(15) 0.73804(6) 0.0230(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F2 B00R 1.4017(19) . ?
O1 C11 1.3712(14) . ?
O1 C1 1.4440(15) . ?
F3 B00R 1.378(2) . ?
F4 B00R 1.3828(18) . ?
F7 C17 1.323(2) . ?
F1 B00R 1.4009(19) . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N1 C3 1.4973(17) . ?
N1 C4 1.4871(17) . ?
F5 C17 1.334(3) . ?
F6 C17 1.327(2) . ?
C11 C12 1.3966(18) . ?
C11 C16 1.3921(18) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.5210(17) . ?
C2 C1 1.5291(18) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C1 H1 1.0000 . ?
C1 C5 1.5139(18) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C10 1.3864(19) . ?
C5 C6 1.3976(19) . ?
C12 H12 0.9500 . ?
C12 C13 1.3877(18) . ?
C8 H8 0.9500 . ?
C8 C9 1.388(3) . ?
C8 C7 1.378(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.391(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.3956(19) . ?
C14 C15 1.390(2) . ?
C14 C17 1.500(2) . ?
C10 H10 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.3971(18) . ?
C16 H16 0.9500 . ?
C7 H7 0.9500 . ?
C7 C6 1.393(2) . ?
C6 H6 0.9500 . ?

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
C11 O1 C1 119.15(10) . . ?
H1A N1 H1B 107.8 . . ?
C3 N1 H1A 109.0 . . ?
C3 N1 H1B 109.0 . . ?
C4 N1 H1A 109.0 . . ?
C4 N1 H1B 109.0 . . ?
C4 N1 C3 112.79(10) . . ?
O1 C11 C12 114.83(11) . . ?
O1 C11 C16 124.81(12) . . ?
C16 C11 C12 120.35(12) . . ?
H2A C2 H2B 107.5 . . ?
C3 C2 H2A 108.5 . . ?
C3 C2 H2B 108.5 . . ?
C3 C2 C1 115.29(10) . . ?
C1 C2 H2A 108.5 . . ?
C1 C2 H2B 108.5 . . ?
N1 C3 C2 111.98(10) . . ?
N1 C3 H3A 109.2 . . ?
N1 C3 H3B 109.2 . . ?
C2 C3 H3A 109.2 . . ?
C2 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
O1 C1 C2 105.35(10) . . ?
O1 C1 H1 109.6 . . ?
O1 C1 C5 112.67(10) . . ?
C2 C1 H1 109.6 . . ?
C5 C1 C2 109.91(10) . . ?
C5 C1 H1 109.6 . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C10 C5 C1 122.02(12) . . ?
C10 C5 C6 119.43(13) . . ?
C6 C5 C1 118.46(12) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 119.99(13) . . ?
C13 C12 H12 120.0 . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C7 C8 C9 120.00(14) . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C14 119.95(13) . . ?
C14 C13 H13 120.0 . . ?
C8 C9 H9 119.9 . . ?
C8 C9 C10 120.12(15) . . ?
C10 C9 H9 119.9 . . ?
C13 C14 C17 120.66(15) . . ?
C15 C14 C13 120.08(12) . . ?
C15 C14 C17 119.16(15) . . ?
C5 C10 C9 120.11(14) . . ?
C5 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C14 C15 H15 119.8 . . ?
C14 C15 C16 120.38(13) . . ?
C16 C15 H15 119.8 . . ?
C11 C16 C15 119.24(13) . . ?
C11 C16 H16 120.4 . . ?
C15 C16 H16 120.4 . . ?
C8 C7 H7 119.9 . . ?
C8 C7 C6 120.21(15) . . ?
C6 C7 H7 119.9 . . ?
C5 C6 H6 119.9 . . ?
C7 C6 C5 120.12(15) . . ?
C7 C6 H6 119.9 . . ?
F7 C17 F5 105.77(16) . . ?
F7 C17 F6 107.79(17) . . ?
F7 C17 C14 112.68(14) . . ?
F5 C17 C14 112.68(16) . . ?
F6 C17 F5 105.72(17) . . ?
F6 C17 C14 111.73(13) . . ?
F3 B00R F2 110.04(13) . . ?
F3 B00R F4 109.51(12) . . ?
F3 B00R F1 108.86(15) . . ?
F4 B00R F2 109.80(14) . . ?
F4 B00R F1 110.05(14) . . ?
F1 B00R F2 108.55(12) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C11 C12 C13 179.87(11) . . . . ?
O1 C11 C16 C15 -179.31(12) . . . . ?
O1 C1 C5 C10 19.11(17) . . . . ?
O1 C1 C5 C6 -164.55(12) . . . . ?
C11 O1 C1 C2 -170.82(10) . . . . ?
C11 O1 C1 C5 69.36(13) . . . . ?
C11 C12 C13 C14 -0.7(2) . . . . ?
C2 C1 C5 C10 -98.04(14) . . . . ?
C2 C1 C5 C6 78.30(15) . . . . ?
C3 C2 C1 O1 66.76(13) . . . . ?
C3 C2 C1 C5 -171.60(11) . . . . ?
C1 O1 C11 C12 -178.96(10) . . . . ?
C1 O1 C11 C16 0.66(17) . . . . ?
C1 C2 C3 N1 -72.56(14) . . . . ?
C1 C5 C10 C9 176.57(12) . . . . ?
C1 C5 C6 C7 -175.78(13) . . . . ?
C4 N1 C3 C2 -169.90(11) . . . . ?
C12 C11 C16 C15 0.28(19) . . . . ?
C12 C13 C14 C15 0.7(2) . . . . ?
C12 C13 C14 C17 177.26(13) . . . . ?
C8 C9 C10 C5 -0.8(2) . . . . ?
C8 C7 C6 C5 -1.1(2) . . . . ?
C13 C14 C15 C16 -0.2(2) . . . . ?
C13 C14 C17 F7 133.77(18) . . . . ?
C13 C14 C17 F5 14.2(2) . . . . ?
C13 C14 C17 F6 -104.7(2) . . . . ?
C9 C8 C7 C6 0.5(2) . . . . ?
C14 C15 C16 C11 -0.29(19) . . . . ?
C10 C5 C6 C7 0.7(2) . . . . ?
C15 C14 C17 F7 -49.7(2) . . . . ?
C15 C14 C17 F5 -169.27(15) . . . . ?
C15 C14 C17 F6 71.9(2) . . . . ?
C16 C11 C12 C13 0.23(19) . . . . ?
C7 C8 C9 C10 0.4(2) . . . . ?
C6 C5 C10 C9 0.3(2) . . . . ?
C17 C14 C15 C16 -176.79(13) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
