#------------------------------------------------------------------------------
#$Date: 2018-01-17 08:26:30 +0200 (Wed, 17 Jan 2018) $
#$Revision: 205310 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/09/2020911.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2020911
loop_
_publ_author_name
'Pinto, Miguel'
'Chakraborty, Indranil'
'Martinez-Gonzalez, Jorge'
'Mascharak, Pradip'
_publ_section_title
;
 Synthesis and structures of photoactive rhenium carbonyl complexes
 derived from 2-(pyridin-2-yl)-1,3-benzothiazole,
 2-(quinolin-2-yl)-1,3-benzothiazole and 1,10-phenanthroline
;
_journal_coeditor_code           OV3097
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              923
_journal_page_last               929
_journal_paper_doi               10.1107/S2053229617014644
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac
'[Re (C7 H7 N) (C16 H10 N2 S) (C O)3] (C F3 S O3), 0.28H2 O'
_chemical_formula_moiety
'C26 H17 N3 O3 Re S +, C F3 O3 S -, 0.28(H2 O)'
_chemical_formula_sum            'C27 H17 F3 N3 O6.28 Re S2'
_chemical_formula_weight         791.20
_chemical_name_systematic
;fac-Tricarbonyl[2-(quinolin-2-yl)-1,3-benzothiazole-κ²N,N'](4-vinylpyridine-κN)rhenium(I)
trifluoromethanesulfonate 0.28-hydrate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 96.56(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.814(3)
_cell_length_b                   12.088(2)
_cell_length_c                   18.248(4)
_cell_measurement_reflns_used    5353
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      22.04
_cell_measurement_theta_min      2.25
_cell_volume                     2808.0(10)
_computing_cell_refinement
;
SAINT (Bruker, 2015)
;
_computing_data_collection
;
APEX (Bruker, 2015)
;
_computing_data_reduction
;
SAINT (Bruker, 2015)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al.,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al.,  2009) and publCIF (Westrip,
2010)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      273(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'ω-scans '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            25681
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.088
_diffrn_reflns_theta_min         2.247
_exptl_absorpt_coefficient_mu    4.545
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6108
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al., 2015)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.872
_exptl_crystal_description       block
_exptl_crystal_F_000             1537
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.219
_refine_diff_density_min         -0.707
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     608
_refine_ls_number_reflns         7054
_refine_ls_number_restraints     3097
_refine_ls_restrained_S_all      0.899
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0424
_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)+(0.0500P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0978
_refine_ls_wR_factor_ref         0.1042
_reflns_number_gt                5250
_reflns_number_total             7054
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ov3097sup1.cif
_cod_data_source_block           2
_cod_database_code               2020911
_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'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Re Re1 0.18897(2) 0.26296(2) 0.39241(2) 0.05208(9) Uani d 1 . .
S S1 0.37198(12) 0.57697(13) 0.46845(9) 0.0829(4) Uani d 1 . .
O O1 0.0100(3) 0.3433(4) 0.2797(2) 0.0931(13) Uani d 1 . .
O O2 0.0742(3) 0.0468(4) 0.4173(2) 0.0972(13) Uani d 1 . .
O O3 0.2720(3) 0.1400(3) 0.2651(2) 0.0839(12) Uani d 1 . .
N N1 0.1402(3) 0.3616(3) 0.48547(19) 0.0536(9) Uani d 1 . .
N N2 0.2845(3) 0.4122(3) 0.3965(2) 0.0524(9) Uani d 1 . .
N N3 0.3207(3) 0.2054(3) 0.4725(2) 0.0536(9) Uani d 1 . .
C C1 0.0766(4) 0.3141(5) 0.3229(3) 0.0664(13) Uani d 1 . .
C C2 0.1145(4) 0.1283(5) 0.4077(3) 0.0661(13) Uani d 1 . .
C C3 0.2425(4) 0.1860(5) 0.3133(3) 0.0633(13) Uani d 1 . .
C C4 0.0567(3) 0.3445(4) 0.5259(2) 0.0556(12) Uani d 1 . .
C C5 -0.0243(4) 0.2712(5) 0.5001(3) 0.0714(15) Uani d 1 . .
H H5 -0.022553 0.234203 0.455581 0.086 Uiso calc 1 . .
C C6 -0.1065(5) 0.2546(5) 0.5414(4) 0.085(2) Uani d 1 . .
H H6 -0.160797 0.207137 0.523809 0.102 Uiso calc 1 . .
C C7 -0.1100(5) 0.3063(6) 0.6078(3) 0.0845(18) Uani d 1 . .
H H7 -0.165381 0.291519 0.635206 0.101 Uiso calc 1 . .
C C8 -0.0341(4) 0.3786(6) 0.6343(3) 0.0766(16) Uani d 1 . .
H H8 -0.037283 0.413413 0.679488 0.092 Uiso calc 1 . .
C C9 0.0510(4) 0.4009(5) 0.5922(3) 0.0640(13) Uani d 1 . .
C C10 0.1287(5) 0.4786(5) 0.6140(3) 0.0836(17) Uani d 1 . .
H H10 0.128062 0.513484 0.659400 0.100 Uiso calc 1 . .
C C11 0.1991(4) 0.5031(5) 0.5750(3) 0.0690(14) Uani d 1 . .
H H11 0.246414 0.559566 0.589372 0.083 Uiso calc 1 . .
C C12 0.2066(4) 0.4439(4) 0.5082(3) 0.0599(12) Uani d 1 . .
C C13 0.2836(3) 0.4692(4) 0.4578(3) 0.0556(11) Uani d 1 . .
C C14 0.4164(4) 0.5428(5) 0.3845(3) 0.0693(14) Uani d 1 . .
C C15 0.4942(5) 0.5909(5) 0.3493(4) 0.093(2) Uani d 1 . .
H H15 0.531174 0.651887 0.369518 0.112 Uiso calc 1 . .
C C16 0.5157(5) 0.5470(6) 0.2841(4) 0.099(2) Uani d 1 . .
H H16 0.569143 0.577862 0.260319 0.119 Uiso calc 1 . .
C C17 0.4602(5) 0.4574(6) 0.2518(3) 0.0870(18) Uani d 1 . .
H H17 0.476478 0.429812 0.206946 0.104 Uiso calc 1 . .
C C18 0.3813(4) 0.4092(5) 0.2860(3) 0.0670(13) Uani d 1 . .
H H18 0.343376 0.349676 0.264386 0.080 Uiso calc 1 . .
C C19 0.3595(3) 0.4513(4) 0.3535(3) 0.0572(12) Uani d 1 . .
C C20 0.4174(4) 0.2054(4) 0.4533(3) 0.0595(12) Uani d 1 . .
H H20 0.428930 0.234653 0.407761 0.071 Uiso calc 1 . .
C C21 0.5021(4) 0.1629(4) 0.4991(3) 0.0608(12) Uani d 1 . .
H H21 0.568913 0.164295 0.483929 0.073 Uiso calc 1 . .
C C22 0.4876(4) 0.1188(4) 0.5668(3) 0.0599(12) Uani d 1 . .
C C23 0.3873(4) 0.1202(5) 0.5863(3) 0.0689(14) Uani d 1 . .
H H23 0.373901 0.092280 0.631744 0.083 Uiso calc 1 . .
C C24 0.3060(4) 0.1633(4) 0.5381(3) 0.0630(13) Uani d 1 . .
H H24 0.238452 0.162822 0.552115 0.076 Uiso calc 1 . .
C C25 0.5758(5) 0.0727(5) 0.6174(3) 0.0765(16) Uani d 1 . .
H H25 0.559334 0.034776 0.658917 0.092 Uiso calc 1 . .
C C26 0.6734(5) 0.0817(6) 0.6079(4) 0.105(2) Uani d 1 . .
H H26A 0.692590 0.119085 0.566965 0.126 Uiso calc 1 . .
H H26B 0.724685 0.050676 0.641911 0.126 Uiso calc 1 . .
S S2 0.8300(7) 0.6914(9) 0.1685(6) 0.1007(17) Uani d 0.375(3) A 1
O O4 0.9064(10) 0.6143(12) 0.1993(7) 0.115(2) Uani d 0.375(3) A 1
O O5 0.8707(11) 0.7853(12) 0.1333(7) 0.114(2) Uani d 0.375(3) A 1
O O6 0.7354(10) 0.6459(11) 0.1317(7) 0.118(2) Uani d 0.375(3) A 1
C C27 0.7805(8) 0.7566(10) 0.2528(9) 0.113(2) Uani d 0.375(3) A 1
F F1 0.7387(9) 0.6762(10) 0.2851(6) 0.121(2) Uani d 0.375(3) A 1
F F2 0.7133(8) 0.8304(9) 0.2281(6) 0.121(2) Uani d 0.375(3) A 1
F F3 0.8604(9) 0.7971(9) 0.2914(6) 0.113(2) Uani d 0.375(3) A 1
S S2A 0.7824(9) 0.6799(11) 0.1667(6) 0.106(2) Uani d 0.222(3) B 2
O O4A 0.807(2) 0.734(2) 0.1028(11) 0.114(2) Uani d 0.222(3) B 2
O O5A 0.6703(14) 0.649(2) 0.1560(14) 0.118(2) Uani d 0.222(3) B 2
O O6A 0.8457(19) 0.5846(18) 0.1929(13) 0.116(2) Uani d 0.222(3) B 2
C C27A 0.7903(18) 0.7705(19) 0.2512(12) 0.114(2) Uani d 0.222(3) B 2
F F1A 0.8879(16) 0.7603(18) 0.2795(13) 0.119(2) Uani d 0.222(3) B 2
F F2A 0.7250(18) 0.7329(17) 0.2936(12) 0.114(2) Uani d 0.222(3) B 2
F F3A 0.7706(17) 0.8700(15) 0.2263(11) 0.118(2) Uani d 0.222(3) B 2
S S2B 0.8443(10) 0.6936(14) 0.1676(10) 0.1060(19) Uani d 0.279(2) C 3
O O4B 0.842(2) 0.771(2) 0.1111(11) 0.114(2) Uani d 0.279(2) C 3
O O5B 0.9332(14) 0.6202(19) 0.1765(11) 0.112(2) Uani d 0.279(2) C 3
O O6B 0.831(2) 0.7428(16) 0.2396(10) 0.119(2) Uani d 0.279(2) C 3
C C27B 0.7202(17) 0.6139(17) 0.1428(11) 0.115(2) Uani d 0.279(2) C 3
F F1B 0.6484(11) 0.6935(14) 0.1429(9) 0.115(2) Uani d 0.279(2) C 3
F F2B 0.7244(12) 0.5376(13) 0.1873(8) 0.120(2) Uani d 0.279(2) C 3
F F3B 0.7442(12) 0.5872(14) 0.0776(7) 0.121(2) Uani d 0.279(2) C 3
O O7 0.8510(15) 0.9029(18) 0.3628(10) 0.129(3) Uani d 0.279(2) C 3
S C27C 0.7802(16) 0.7569(15) 0.2269(10) 0.117(2) Uani d 0.125(2) D 4
O O4C 0.797(3) 0.733(3) 0.3024(12) 0.115(2) Uani d 0.125(2) D 4
O O5C 0.672(2) 0.759(3) 0.193(2) 0.114(2) Uani d 0.125(2) D 4
O O6C 0.836(3) 0.855(2) 0.2047(19) 0.115(2) Uani d 0.125(2) D 4
C S2C 0.840(2) 0.644(2) 0.1740(15) 0.115(2) Uani d 0.125(2) D 4
F F1C 0.940(2) 0.667(3) 0.191(2) 0.113(2) Uani d 0.125(2) D 4
F F2C 0.807(3) 0.655(3) 0.1059(13) 0.116(2) Uani d 0.125(2) D 4
F F3C 0.801(3) 0.564(2) 0.2102(17) 0.117(2) Uani d 0.125(2) D 4
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'
Re Re -1.0185 7.2310 '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'
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
C3 Re1 C1 87.9(2) y
C3 Re1 C2 85.7(2) y
C1 Re1 C2 91.2(2) y
C3 Re1 N2 100.42(18) y
C1 Re1 N2 97.63(19) y
C2 Re1 N2 169.40(18) y
C3 Re1 N3 91.92(19) y
C1 Re1 N3 179.21(19) y
C2 Re1 N3 89.5(2) y
N2 Re1 N3 81.63(14) y
C3 Re1 N1 174.73(18) y
C1 Re1 N1 94.45(18) y
C2 Re1 N1 98.97(18) y
N2 Re1 N1 74.63(14) y
N3 Re1 N1 85.63(13) y
C13 S1 C14 89.9(2) ?
C12 N1 C4 116.6(4) ?
C12 N1 Re1 114.2(3) ?
C4 N1 Re1 129.0(3) ?
C13 N2 C19 112.1(4) ?
C13 N2 Re1 113.8(3) ?
C19 N2 Re1 133.2(3) ?
C20 N3 C24 118.0(4) ?
C20 N3 Re1 119.4(3) ?
C24 N3 Re1 122.5(3) ?
O1 C1 Re1 178.2(5) ?
O2 C2 Re1 177.3(5) ?
O3 C3 Re1 178.3(5) ?
N1 C4 C9 120.6(4) ?
N1 C4 C5 120.2(4) ?
C9 C4 C5 119.2(4) ?
C6 C5 C4 119.4(6) ?
C6 C5 H5 120.3 ?
C4 C5 H5 120.3 ?
C7 C6 C5 121.5(6) ?
C7 C6 H6 119.2 ?
C5 C6 H6 119.2 ?
C8 C7 C6 121.0(5) ?
C8 C7 H7 119.5 ?
C6 C7 H7 119.5 ?
C7 C8 C9 119.3(5) ?
C7 C8 H8 120.3 ?
C9 C8 H8 120.3 ?
C10 C9 C4 118.0(5) ?
C10 C9 C8 122.5(5) ?
C4 C9 C8 119.5(5) ?
C11 C10 C9 122.5(6) ?
C11 C10 H10 118.8 ?
C9 C10 H10 118.8 ?
C10 C11 C12 119.5(5) ?
C10 C11 H11 120.3 ?
C12 C11 H11 120.3 ?
N1 C12 C11 122.3(4) ?
N1 C12 C13 114.3(4) ?
C11 C12 C13 123.4(5) ?
N2 C13 C12 120.0(4) ?
N2 C13 S1 115.0(3) ?
C12 C13 S1 124.9(4) ?
C15 C14 C19 121.0(6) ?
C15 C14 S1 129.6(5) ?
C19 C14 S1 109.4(4) ?
C16 C15 C14 118.3(6) ?
C16 C15 H15 120.9 ?
C14 C15 H15 120.9 ?
C15 C16 C17 122.0(6) ?
C15 C16 H16 119.0 ?
C17 C16 H16 119.0 ?
C18 C17 C16 120.4(6) ?
C18 C17 H17 119.8 ?
C16 C17 H17 119.8 ?
C17 C18 C19 118.6(6) ?
C17 C18 H18 120.7 ?
C19 C18 H18 120.7 ?
C18 C19 N2 126.7(5) ?
C18 C19 C14 119.7(5) ?
N2 C19 C14 113.6(5) ?
N3 C20 C21 122.0(5) ?
N3 C20 H20 119.0 ?
C21 C20 H20 119.0 ?
C22 C21 C20 120.5(5) ?
C22 C21 H21 119.8 ?
C20 C21 H21 119.8 ?
C23 C22 C21 117.0(5) ?
C23 C22 C25 120.8(5) ?
C21 C22 C25 122.2(5) ?
C22 C23 C24 119.9(5) ?
C22 C23 H23 120.0 ?
C24 C23 H23 120.0 ?
N3 C24 C23 122.7(5) ?
N3 C24 H24 118.7 ?
C23 C24 H24 118.7 ?
C26 C25 C22 124.5(6) ?
C26 C25 H25 117.7 ?
C22 C25 H25 117.7 ?
C25 C26 H26A 120.0 ?
C25 C26 H26B 120.0 ?
H26A C26 H26B 120.0 ?
O4 S2 O6 116.4(7) ?
O4 S2 O5 115.3(6) ?
O6 S2 O5 115.3(7) ?
O4 S2 C27 103.3(7) ?
O6 S2 C27 101.3(7) ?
O5 S2 C27 101.9(7) ?
F3 C27 F1 113.0(10) ?
F3 C27 F2 113.0(10) ?
F1 C27 F2 112.9(10) ?
F3 C27 S2 106.6(10) ?
F1 C27 S2 104.6(10) ?
F2 C27 S2 106.0(10) ?
O4A S2A O6A 118.1(16) ?
O4A S2A O5A 108.2(15) ?
O6A S2A O5A 110.0(15) ?
O4A S2A C27A 114.5(15) ?
O6A S2A C27A 102.4(12) ?
O5A S2A C27A 102.5(12) ?
F2A C27A F3A 115(2) ?
F2A C27A F1A 113(2) ?
F3A C27A F1A 111(2) ?
F2A C27A S2A 108.0(17) ?
F3A C27A S2A 105.1(15) ?
F1A C27A S2A 103.2(16) ?
O4B S2B O5B 116.5(15) ?
O4B S2B O6B 113.2(17) ?
O5B S2B O6B 108.7(14) ?
O4B S2B C27B 103.1(13) ?
O5B S2B C27B 110.5(13) ?
O6B S2B C27B 104.0(12) ?
F2B C27B F3B 114.9(18) ?
F2B C27B F1B 121.4(18) ?
F3B C27B F1B 114.5(17) ?
F2B C27B S2B 104.8(16) ?
F3B C27B S2B 93.8(14) ?
F1B C27B S2B 101.3(15) ?
O4C C27C O5C 117(2) ?
O4C C27C O6C 114(2) ?
O5C C27C O6C 110.1(18) ?
O4C C27C S2C 109.5(17) ?
O5C C27C S2C 102.4(16) ?
O6C C27C S2C 101.7(15) ?
F2C S2C F3C 118(2) ?
F2C S2C F1C 114(2) ?
F3C S2C F1C 117(2) ?
F2C S2C C27C 109(2) ?
F3C S2C C27C 94.5(18) ?
F1C S2C C27C 99.8(19) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Re1 C3 1.909(5) y
Re1 C1 1.910(6) y
Re1 C2 1.924(6) y
Re1 N2 2.176(4) y
Re1 N3 2.214(4) y
Re1 N1 2.222(4) y
S1 C13 1.723(5) ?
S1 C14 1.744(6) ?
O1 C1 1.149(6) ?
O2 C2 1.135(6) ?
O3 C3 1.142(5) ?
N1 C12 1.343(6) ?
N1 C4 1.384(5) ?
N2 C13 1.315(6) ?
N2 C19 1.391(5) ?
N3 C20 1.326(6) ?
N3 C24 1.335(6) ?
C4 C9 1.397(6) ?
C4 C5 1.405(7) ?
C5 C6 1.378(8) ?
C5 H5 0.9300 ?
C6 C7 1.369(9) ?
C6 H6 0.9300 ?
C7 C8 1.356(8) ?
C7 H7 0.9300 ?
C8 C9 1.430(7) ?
C8 H8 0.9300 ?
C9 C10 1.394(8) ?
C10 C11 1.247(7) ?
C10 H10 0.9300 ?
C11 C12 1.427(6) ?
C11 H11 0.9300 ?
C12 C13 1.455(6) ?
C14 C15 1.375(7) ?
C14 C19 1.408(7) ?
C15 C16 1.359(9) ?
C15 H15 0.9300 ?
C16 C17 1.388(9) ?
C16 H16 0.9300 ?
C17 C18 1.377(7) ?
C17 H17 0.9300 ?
C18 C19 1.390(7) ?
C18 H18 0.9300 ?
C20 C21 1.390(7) ?
C20 H20 0.9300 ?
C21 C22 1.377(7) ?
C21 H21 0.9300 ?
C22 C23 1.373(7) ?
C22 C25 1.484(7) ?
C23 C24 1.385(7) ?
C23 H23 0.9300 ?
C24 H24 0.9300 ?
C25 C26 1.287(8) ?
C25 H25 0.9300 ?
C26 H26A 0.9300 ?
C26 H26B 0.9300 ?
S2 O4 1.420(8) ?
S2 O6 1.427(9) ?
S2 O5 1.432(8) ?
S2 C27 1.90(2) ?
C27 F3 1.272(9) ?
C27 F1 1.284(9) ?
C27 F2 1.286(9) ?
S2A O4A 1.402(15) ?
S2A O6A 1.458(16) ?
S2A O5A 1.475(16) ?
S2A C27A 1.88(2) ?
C27A F2A 1.285(18) ?
C27A F3A 1.300(18) ?
C27A F1A 1.303(19) ?
S2B O4B 1.394(14) ?
S2B O5B 1.438(14) ?
S2B O6B 1.471(18) ?
S2B C27B 1.87(2) ?
C27B F2B 1.225(17) ?
C27B F3B 1.304(18) ?
C27B F1B 1.331(17) ?
C27C O4C 1.399(17) ?
C27C O5C 1.457(17) ?
C27C O6C 1.466(18) ?
C27C S2C 1.88(2) ?
S2C F2C 1.271(19) ?
S2C F3C 1.307(19) ?
S2C F1C 1.321(19) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C5 H5 F1B 2_545 0.93 2.33 3.045(17) 133.8
C11 H11 O5 4_576 0.93 2.53 3.459(16) 177.5
C11 H11 O4A 4_576 0.93 2.62 3.48(3) 154.4
C11 H11 F3A 4_576 0.93 2.62 3.199(19) 120.6
C11 H11 O4B 4_576 0.93 2.39 3.31(3) 168.1
C11 H11 O6C 4_576 0.93 2.50 3.27(3) 139.6
C21 H21 O4A 2_645 0.93 2.52 3.35(3) 149.9
C21 H21 O4B 2_645 0.93 2.53 3.26(3) 135.5
C21 H21 F2C 2_645 0.93 2.41 3.27(3) 154.4
C23 H23 O6A 4_566 0.93 2.46 3.23(2) 140.6
C23 H23 F3C 4_566 0.93 2.61 3.44(3) 150.2
C24 H24 O7 3_666 0.93 2.18 2.96(2) 141.1

_cod_database_fobs_code 2020911
