#------------------------------------------------------------------------------
#$Date: 2022-01-15 00:51:35 +0200 (Sat, 15 Jan 2022) $
#$Revision: 272042 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/95/7129573.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7129573
loop_
_publ_author_name
'Kumar, Rahul'
'Richter, Stefan'
'Maity, Suvendu'
'Sarkar, Pallavi'
'Chrysochos, Nicolas Dr.'
'Pati, Swapan K.'
'Ghosh, Prasanta'
'Schulzke, Carola'
'Jana, Anukul'
_publ_section_title
;
 Activation of O2 Across a C(sp3)-C(sp3) Bond
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC00110A
_journal_year                    2022
_chemical_formula_moiety         'C30 H30 N2, 2(C F3 O3 S)'
_chemical_formula_sum            'C32 H30 F6 N2 O6 S2'
_chemical_formula_weight         716.70
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-07-20 deposited with the CCDC.	2022-01-14 downloaded from the CCDC.
;
_cell_angle_alpha                107.554(2)
_cell_angle_beta                 102.974(2)
_cell_angle_gamma                90.901(2)
_cell_formula_units_Z            2
_cell_length_a                   9.0759(2)
_cell_length_b                   12.3329(2)
_cell_length_c                   15.6196(3)
_cell_measurement_reflns_used    18260
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.0640
_cell_measurement_theta_min      3.0110
_cell_volume                     1617.80(6)
_computing_cell_refinement       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'CIFTAB (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.884
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.884
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            34455
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.884
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.966
_diffrn_reflns_theta_min         2.810
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.246
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68236
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_description       block
_exptl_crystal_F_000             740
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.390
_refine_diff_density_min         -0.463
_refine_diff_density_rms         0.050
_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     435
_refine_ls_number_reflns         7573
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0335
_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)+(0.0370P)²+0.6707P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0820
_refine_ls_wR_factor_ref         0.0850
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6590
_reflns_number_total             7573
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc00110a2.cif
_cod_data_source_block           AJ1534
_cod_database_code               7129573
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_min   0.939
_shelx_estimated_absorpt_t_max   0.966
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
N1 N 0.58586(11) 0.36866(9) 0.94172(7) 0.0111(2) Uani 1 1 d . . . . .
C1 C 0.54194(13) 0.27069(10) 0.94623(8) 0.0115(2) Uani 1 1 d . . . . .
C2 C 0.48600(13) 0.46308(10) 0.94910(8) 0.0121(2) Uani 1 1 d . . . . .
H2A H 0.378396 0.431660 0.925451 0.015 Uiso 1 1 calc R U . . .
H2B H 0.507744 0.510257 0.911381 0.015 Uiso 1 1 calc R U . . .
C3 C 0.73684(13) 0.39944(11) 0.93092(9) 0.0154(2) Uani 1 1 d . . . . .
H3A H 0.807864 0.345792 0.947332 0.023 Uiso 1 1 calc R U . . .
H3B H 0.773525 0.477081 0.971716 0.023 Uiso 1 1 calc R U . . .
H3C H 0.729446 0.395888 0.866553 0.023 Uiso 1 1 calc R U . . .
C4 C 0.38855(13) 0.25649(10) 0.96341(8) 0.0119(2) Uani 1 1 d . . . . .
C5 C 0.26296(14) 0.22228(10) 0.88785(8) 0.0148(2) Uani 1 1 d . . . . .
H5 H 0.275961 0.203085 0.826516 0.018 Uiso 1 1 calc R U . . .
C6 C 0.11889(14) 0.21671(11) 0.90359(9) 0.0165(3) Uani 1 1 d . . . . .
H6 H 0.032680 0.193865 0.852674 0.020 Uiso 1 1 calc R U . . .
C7 C 0.09984(14) 0.24427(11) 0.99320(9) 0.0156(2) Uani 1 1 d . . . . .
H7 H 0.000861 0.240098 1.003374 0.019 Uiso 1 1 calc R U . . .
C8 C 0.22543(14) 0.27796(11) 1.06803(9) 0.0148(2) Uani 1 1 d . . . . .
H8 H 0.212038 0.297005 1.129267 0.018 Uiso 1 1 calc R U . . .
C9 C 0.37049(14) 0.28389(10) 1.05355(8) 0.0136(2) Uani 1 1 d . . . . .
H9 H 0.456513 0.306393 1.104596 0.016 Uiso 1 1 calc R U . . .
C10 C 0.63527(13) 0.17261(10) 0.93347(8) 0.0126(2) Uani 1 1 d . . . . .
C11 C 0.65430(15) 0.11118(11) 0.99656(9) 0.0188(3) Uani 1 1 d . . . . .
H11 H 0.607190 0.132169 1.047007 0.023 Uiso 1 1 calc R U . . .
C12 C 0.74236(16) 0.01941(12) 0.98507(10) 0.0230(3) Uani 1 1 d . . . . .
H12 H 0.758275 -0.020915 1.028993 0.028 Uiso 1 1 calc R U . . .
C13 C 0.80748(15) -0.01400(11) 0.90979(10) 0.0201(3) Uani 1 1 d . . . . .
H13 H 0.868532 -0.076472 0.902633 0.024 Uiso 1 1 calc R U . . .
C14 C 0.78318(14) 0.04407(11) 0.84507(9) 0.0170(3) Uani 1 1 d . . . . .
H14 H 0.824750 0.019532 0.792444 0.020 Uiso 1 1 calc R U . . .
C15 C 0.69860(14) 0.13767(11) 0.85684(9) 0.0148(2) Uani 1 1 d . . . . .
H15 H 0.683655 0.178016 0.812939 0.018 Uiso 1 1 calc R U . . .
N2 N 0.84623(11) 0.59512(9) 0.52764(7) 0.0124(2) Uani 1 1 d . . . . .
C16 C 0.83930(13) 0.69694(11) 0.58274(8) 0.0129(2) Uani 1 1 d . . . . .
C17 C 0.98446(13) 0.55907(10) 0.49554(8) 0.0136(2) Uani 1 1 d . . . . .
H17A H 1.072098 0.614812 0.533217 0.016 Uiso 1 1 calc R U . . .
H17B H 0.970299 0.556445 0.430202 0.016 Uiso 1 1 calc R U . . .
C18 C 0.71176(14) 0.51079(11) 0.48281(9) 0.0170(3) Uani 1 1 d . . . . .
H18A H 0.714728 0.453765 0.515201 0.026 Uiso 1 1 calc R U . . .
H18B H 0.712633 0.472857 0.418053 0.026 Uiso 1 1 calc R U . . .
H18C H 0.619052 0.550021 0.485559 0.026 Uiso 1 1 calc R U . . .
C19 C 0.95853(13) 0.79071(10) 0.60287(9) 0.0142(2) Uani 1 1 d . . . . .
C20 C 1.01958(14) 0.85732(11) 0.69437(9) 0.0179(3) Uani 1 1 d . . . . .
H20 H 0.989537 0.839692 0.743469 0.021 Uiso 1 1 calc R U . . .
C21 C 1.12478(15) 0.94974(12) 0.71317(10) 0.0239(3) Uani 1 1 d . . . . .
H21 H 1.168607 0.994093 0.775467 0.029 Uiso 1 1 calc R U . . .
C22 C 1.16615(15) 0.97763(12) 0.64163(11) 0.0261(3) Uani 1 1 d . . . . .
H22 H 1.236563 1.041737 0.654859 0.031 Uiso 1 1 calc R U . . .
C23 C 1.10449(16) 0.91169(12) 0.55080(11) 0.0242(3) Uani 1 1 d . . . . .
H23 H 1.133377 0.930688 0.501922 0.029 Uiso 1 1 calc R U . . .
C24 C 1.00086(15) 0.81810(11) 0.53054(9) 0.0189(3) Uani 1 1 d . . . . .
H24 H 0.959083 0.773088 0.468166 0.023 Uiso 1 1 calc R U . . .
C25 C 0.70837(13) 0.72433(11) 0.62447(8) 0.0151(2) Uani 1 1 d . . . . .
C26 C 0.64902(14) 0.65050(11) 0.66357(8) 0.0170(3) Uani 1 1 d . . . . .
H26 H 0.693332 0.581331 0.663985 0.020 Uiso 1 1 calc R U . . .
C27 C 0.52489(15) 0.67879(12) 0.70182(9) 0.0205(3) Uani 1 1 d . . . . .
H27 H 0.484507 0.629078 0.728644 0.025 Uiso 1 1 calc R U . . .
C28 C 0.46028(15) 0.77960(13) 0.70073(9) 0.0241(3) Uani 1 1 d . . . . .
H28 H 0.374048 0.797865 0.725541 0.029 Uiso 1 1 calc R U . . .
C29 C 0.52054(15) 0.85395(13) 0.66370(10) 0.0235(3) Uani 1 1 d . . . . .
H29 H 0.476413 0.923381 0.664041 0.028 Uiso 1 1 calc R U . . .
C30 C 0.64520(14) 0.82724(11) 0.62611(9) 0.0185(3) Uani 1 1 d . . . . .
H30 H 0.687395 0.878782 0.601584 0.022 Uiso 1 1 calc R U . . .
C31 C 0.95957(15) 0.52162(12) 0.22047(10) 0.0219(3) Uani 1 1 d . . . . .
F1 F 0.87919(11) 0.60767(7) 0.25081(7) 0.0364(2) Uani 1 1 d . . . . .
F2 F 1.09282(10) 0.53931(9) 0.28225(7) 0.0407(3) Uani 1 1 d . . . . .
F3 F 0.98671(11) 0.52804(9) 0.14143(7) 0.0384(2) Uani 1 1 d . . . . .
S1 S 0.86172(3) 0.38363(3) 0.20440(2) 0.01341(8) Uani 1 1 d . . . . .
O1 O 0.84588(11) 0.39248(8) 0.29593(6) 0.0206(2) Uani 1 1 d . . . . .
O2 O 0.96414(11) 0.30299(9) 0.17049(7) 0.0262(2) Uani 1 1 d . . . . .
O3 O 0.72186(11) 0.38183(9) 0.13823(7) 0.0243(2) Uani 1 1 d . . . . .
C32 C 0.60700(16) 0.22927(13) 0.61721(10) 0.0231(3) Uani 1 1 d . . . . .
F4 F 0.64379(11) 0.28226(9) 0.56073(6) 0.0361(2) Uani 1 1 d . . . . .
F5 F 0.56093(12) 0.12135(8) 0.56687(7) 0.0391(2) Uani 1 1 d . . . . .
F6 F 0.73561(9) 0.22868(9) 0.67938(6) 0.0334(2) Uani 1 1 d . . . . .
S2 S 0.46193(4) 0.29954(3) 0.67307(2) 0.01996(8) Uani 1 1 d . . . . .
O4 O 0.44137(12) 0.23170(11) 0.73081(7) 0.0311(3) Uani 1 1 d . . . . .
O5 O 0.53367(13) 0.41290(10) 0.72268(8) 0.0383(3) Uani 1 1 d . . . . .
O6 O 0.33527(12) 0.29044(10) 0.59641(7) 0.0300(2) Uani 1 1 d . . . . .
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'
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
C1 N1 C3 125.01(10) . . ?
C1 N1 C2 121.70(10) . . ?
C3 N1 C2 113.29(9) . . ?
N1 C1 C10 122.98(11) . . ?
N1 C1 C4 117.96(11) . . ?
C10 C1 C4 119.05(10) . . ?
N1 C2 C2 109.23(12) . 2_667 ?
N1 C2 H2A 109.8 . . ?
C2 C2 H2A 109.8 2_667 . ?
N1 C2 H2B 109.8 . . ?
C2 C2 H2B 109.8 2_667 . ?
H2A C2 H2B 108.3 . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C9 C4 C5 120.79(11) . . ?
C9 C4 C1 120.33(11) . . ?
C5 C4 C1 118.76(11) . . ?
C6 C5 C4 119.09(11) . . ?
C6 C5 H5 120.5 . . ?
C4 C5 H5 120.5 . . ?
C5 C6 C7 120.49(12) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
C6 C7 C8 120.07(11) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C9 C8 C7 120.21(11) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C8 C9 C4 119.34(11) . . ?
C8 C9 H9 120.3 . . ?
C4 C9 H9 120.3 . . ?
C11 C10 C15 119.83(12) . . ?
C11 C10 C1 119.41(11) . . ?
C15 C10 C1 120.69(11) . . ?
C12 C11 C10 119.59(12) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
C11 C12 C13 120.47(13) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C14 C13 C12 119.86(12) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C15 C14 C13 120.31(12) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C14 C15 C10 119.85(12) . . ?
C14 C15 H15 120.1 . . ?
C10 C15 H15 120.1 . . ?
C16 N2 C17 122.60(10) . . ?
C16 N2 C18 122.86(10) . . ?
C17 N2 C18 114.14(9) . . ?
N2 C16 C25 120.92(11) . . ?
N2 C16 C19 121.58(11) . . ?
C25 C16 C19 117.45(11) . . ?
N2 C17 C17 109.44(12) . 2_766 ?
N2 C17 H17A 109.8 . . ?
C17 C17 H17A 109.8 2_766 . ?
N2 C17 H17B 109.8 . . ?
C17 C17 H17B 109.8 2_766 . ?
H17A C17 H17B 108.2 . . ?
N2 C18 H18A 109.5 . . ?
N2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C24 120.14(12) . . ?
C20 C19 C16 119.32(11) . . ?
C24 C19 C16 120.34(11) . . ?
C21 C20 C19 119.51(13) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
C22 C21 C20 120.48(13) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C23 C22 C21 119.81(13) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C22 C23 C24 120.64(14) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C23 C24 C19 119.39(13) . . ?
C23 C24 H24 120.3 . . ?
C19 C24 H24 120.3 . . ?
C30 C25 C26 119.87(12) . . ?
C30 C25 C16 118.77(12) . . ?
C26 C25 C16 121.34(12) . . ?
C27 C26 C25 119.77(13) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C28 C27 C26 119.90(13) . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C29 C28 C27 120.49(12) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C28 C29 C30 120.17(14) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C29 C30 C25 119.76(13) . . ?
C29 C30 H30 120.1 . . ?
C25 C30 H30 120.1 . . ?
F1 C31 F2 107.13(12) . . ?
F1 C31 F3 107.35(12) . . ?
F2 C31 F3 107.57(11) . . ?
F1 C31 S1 111.91(9) . . ?
F2 C31 S1 111.13(10) . . ?
F3 C31 S1 111.51(10) . . ?
O2 S1 O1 114.92(6) . . ?
O2 S1 O3 115.11(6) . . ?
O1 S1 O3 115.02(6) . . ?
O2 S1 C31 103.43(6) . . ?
O1 S1 C31 103.16(6) . . ?
O3 S1 C31 102.73(6) . . ?
F5 C32 F4 107.25(11) . . ?
F5 C32 F6 107.36(12) . . ?
F4 C32 F6 106.79(11) . . ?
F5 C32 S2 111.87(10) . . ?
F4 C32 S2 111.63(10) . . ?
F6 C32 S2 111.66(9) . . ?
O6 S2 O5 115.82(7) . . ?
O6 S2 O4 115.05(7) . . ?
O5 S2 O4 114.64(7) . . ?
O6 S2 C32 103.18(6) . . ?
O5 S2 C32 102.77(7) . . ?
O4 S2 C32 102.74(7) . . ?
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
N1 C1 1.2934(16) . ?
N1 C3 1.4752(15) . ?
N1 C2 1.4798(15) . ?
C1 C10 1.4775(17) . ?
C1 C4 1.4931(16) . ?
C2 C2 1.536(2) 2_667 ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C9 1.3934(17) . ?
C4 C5 1.3967(17) . ?
C5 C6 1.3880(18) . ?
C5 H5 0.9500 . ?
C6 C7 1.3886(18) . ?
C6 H6 0.9500 . ?
C7 C8 1.3899(18) . ?
C7 H7 0.9500 . ?
C8 C9 1.3894(17) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C11 1.3974(18) . ?
C10 C15 1.3979(17) . ?
C11 C12 1.3865(19) . ?
C11 H11 0.9500 . ?
C12 C13 1.389(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.3874(19) . ?
C13 H13 0.9500 . ?
C14 C15 1.3852(18) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
N2 C16 1.3024(16) . ?
N2 C17 1.4794(15) . ?
N2 C18 1.4827(15) . ?
C16 C25 1.4761(17) . ?
C16 C19 1.4818(17) . ?
C17 C17 1.530(2) 2_766 ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.3950(18) . ?
C19 C24 1.3997(18) . ?
C20 C21 1.3910(19) . ?
C20 H20 0.9500 . ?
C21 C22 1.387(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.386(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.3888(19) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C30 1.3964(19) . ?
C25 C26 1.3999(19) . ?
C26 C27 1.3917(18) . ?
C26 H26 0.9500 . ?
C27 C28 1.386(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.386(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.3881(19) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 F1 1.3265(17) . ?
C31 F2 1.3349(16) . ?
C31 F3 1.3364(16) . ?
C31 S1 1.8282(14) . ?
S1 O2 1.4373(10) . ?
S1 O1 1.4405(9) . ?
S1 O3 1.4409(9) . ?
C32 F5 1.3297(17) . ?
C32 F4 1.3380(16) . ?
C32 F6 1.3420(16) . ?
C32 S2 1.8280(15) . ?
S2 O6 1.4369(10) . ?
S2 O5 1.4389(12) . ?
S2 O4 1.4401(11) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C2 H2B O3 0.99 2.59 3.1000(15) 112.1 2_666 yes
C3 H3C O5 0.98 2.60 3.4132(18) 140.6 . yes
C17 H17A O1 0.99 2.63 3.1436(15) 112.1 2_766 yes
C17 H17B O1 0.99 2.46 3.1334(15) 124.6 . yes
C18 H18A F4 0.98 2.54 3.4867(16) 161.7 . yes
C18 H18B O1 0.98 2.45 3.3487(16) 151.8 . yes
