#------------------------------------------------------------------------------
#$Date: 2024-01-06 09:18:35 +0200 (Sat, 06 Jan 2024) $
#$Revision: 288733 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/02/1570202.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_1570202
loop_
_publ_author_name
'Corral Suarez, Carlos'
'Colomer, Ignacio'
_publ_section_title
;
 Trifluoromethylarylation of alkenes using anilines.
;
_journal_issue                   43
_journal_name_full               'Chemical science'
_journal_page_first              12083
_journal_page_last               12090
_journal_paper_doi               10.1039/d3sc03868h
_journal_volume                  14
_journal_year                    2023
_chemical_formula_sum            'C35 H34 F3 N3 O8 S'
_chemical_formula_weight         713.71
_chemical_name_common            CCS-1-407_250K
_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
_audit_update_record
;
2022-11-15 deposited with the CCDC.	2023-10-19 downloaded from the CCDC.
;
_cell_angle_alpha                86.336(14)
_cell_angle_beta                 88.961(14)
_cell_angle_gamma                85.079(15)
_cell_formula_units_Z            2
_cell_length_a                   5.9290(19)
_cell_length_b                   13.676(4)
_cell_length_c                   20.842(6)
_cell_measurement_reflns_used    6862
_cell_measurement_temperature    250.(2)
_cell_measurement_theta_max      21.1986
_cell_measurement_theta_min      2.9383
_cell_volume                     1680.2(9)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_collection       'Bruker Instrument Service v2010.9.0.0'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1328)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'XT, VERSION 2018/2'
_diffrn_ambient_temperature      250.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0595
_diffrn_reflns_av_unetI/netI     0.0384
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            50261
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.84
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.170
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ribbon
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.285
_exptl_crystal_size_mid          0.132
_exptl_crystal_size_min          0.026
_refine_diff_density_max         0.328
_refine_diff_density_min         -0.376
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     492
_refine_ls_number_reflns         6138
_refine_ls_number_restraints     156
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0856
_refine_ls_R_factor_gt           0.0489
_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)+(0.0716P)²+0.6321P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1248
_refine_ls_wR_factor_ref         0.1489
_reflns_number_gt                4077
_reflns_number_total             6138
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc03868h2.cif
_cod_data_source_block           03673
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 1570202.cif.
;
_cod_database_code               1570202
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.6812(4) 0.69387(18) 0.78307(12) 0.0373(6) Uani d . . . 1.000000 . .
C C2 0.6965(4) 0.70953(18) 0.71618(12) 0.0357(6) Uani d . . . 1.000000 . .
C C3 0.5456(4) 0.77381(19) 0.68213(13) 0.0399(6) Uani d . . . 1.000000 . .
H H3 0.560254 0.784930 0.637333 0.048000 Uiso calc U . R 1.000000 . .
C C4 0.3724(4) 0.82130(18) 0.71586(13) 0.0412(6) Uani d . . . 1.000000 . .
C C5 0.3492(5) 0.8089(2) 0.78123(14) 0.0468(7) Uani d . . . 1.000000 . .
H H5 0.229087 0.842662 0.802931 0.056000 Uiso calc U . R 1.000000 . .
C C6 0.5069(5) 0.74553(19) 0.81473(13) 0.0446(7) Uani d . . . 1.000000 . .
H H6 0.495181 0.737501 0.859761 0.054000 Uiso calc U . R 1.000000 . .
C C7 0.5627(5) 0.5148(2) 0.89714(13) 0.0499(7) Uani d . . . 1.000000 . .
H H7A 0.415632 0.532675 0.876988 0.060000 Uiso calc U . R 1.000000 . .
H H7B 0.588458 0.564581 0.927384 0.060000 Uiso calc U . R 1.000000 . .
C C8 0.5603(4) 0.4160(2) 0.93277(12) 0.0417(6) Uani d . . . 1.000000 . .
C C9 0.7380(5) 0.3784(2) 0.97172(13) 0.0491(7) Uani d . . . 1.000000 . .
H H9 0.863959 0.414913 0.975331 0.059000 Uiso calc U . R 1.000000 . .
C C10 0.7336(6) 0.2885(2) 1.00524(15) 0.0603(9) Uani d . . . 1.000000 . .
H H10 0.855626 0.264529 1.031595 0.072000 Uiso calc U . R 1.000000 . .
C C11 0.5535(7) 0.2343(3) 1.00043(17) 0.0715(10) Uani d . . . 1.000000 . .
H H11 0.551421 0.172516 1.022865 0.086000 Uiso calc U . R 1.000000 . .
C C12 0.3758(7) 0.2705(3) 0.96267(19) 0.0849(12) Uani d . . . 1.000000 . .
H H12 0.250580 0.233427 0.959364 0.102000 Uiso calc U . R 1.000000 . .
C C13 0.3783(6) 0.3611(3) 0.92924(16) 0.0668(9) Uani d . . . 1.000000 . .
H H13 0.253929 0.385343 0.903841 0.080000 Uiso calc U . R 1.000000 . .
C C14 0.7235(4) 0.44783(18) 0.79498(11) 0.0350(6) Uani d . . . 1.000000 . .
C C15 0.5325(4) 0.45498(19) 0.75776(12) 0.0380(6) Uani d . . . 1.000000 . .
H H15 0.411688 0.501719 0.766135 0.046000 Uiso calc U . R 1.000000 . .
C C16 0.5183(4) 0.39351(19) 0.70810(12) 0.0395(6) Uani d . . . 1.000000 . .
H H16 0.387463 0.399193 0.682862 0.047000 Uiso calc U . R 1.000000 . .
C C17 0.6925(4) 0.32407(18) 0.69497(12) 0.0370(6) Uani d . . . 1.000000 . .
C C18 0.8835(5) 0.31744(19) 0.73317(13) 0.0439(7) Uani d . . . 1.000000 . .
H H18 1.004436 0.270746 0.724812 0.053000 Uiso calc U . R 1.000000 . .
C C19 0.8995(4) 0.37791(19) 0.78311(12) 0.0411(6) Uani d . . . 1.000000 . .
H H19 1.028992 0.371644 0.808895 0.049000 Uiso calc U . R 1.000000 . .
C C20 0.6765(5) 0.25892(19) 0.63876(13) 0.0425(6) Uani d . . . 1.000000 . .
H H20 0.531614 0.279925 0.617091 0.051000 Uiso calc U . R 1.000000 . .
C C21 0.8654(4) 0.27321(18) 0.58901(12) 0.0377(6) Uani d . . . 1.000000 . .
C C22 0.9637(5) 0.36133(19) 0.58105(13) 0.0431(7) Uani d . . . 1.000000 . .
H H22 0.912516 0.412628 0.607035 0.052000 Uiso calc U . R 1.000000 . .
C C23 1.1347(5) 0.3771(2) 0.53627(12) 0.0434(7) Uani d . . . 1.000000 . .
H H23 1.199129 0.437685 0.532149 0.052000 Uiso calc U . R 1.000000 . .
C C24 1.2086(5) 0.3015(2) 0.49773(12) 0.0445(7) Uani d . . . 1.000000 . .
C C25 1.1091(5) 0.2139(2) 0.50430(13) 0.0476(7) Uani d . . . 1.000000 . .
H H25 1.157874 0.163521 0.477365 0.057000 Uiso calc U . R 1.000000 . .
C C26 0.9401(5) 0.19789(19) 0.54917(12) 0.0404(6) Uani d . . . 1.000000 . .
C C27 1.5093(5) 0.3888(3) 0.45005(15) 0.0604(8) Uani d . . . 1.000000 . .
H H27A 1.629071 0.380246 0.418069 0.091000 Uiso calc U . R 1.000000 . .
H H27B 1.575225 0.394794 0.491735 0.091000 Uiso calc U . R 1.000000 . .
H H27C 1.412598 0.447893 0.438383 0.091000 Uiso calc U . R 1.000000 . .
C C28 0.6720(5) 0.1491(2) 0.65904(13) 0.0468(7) Uani d . . . 1.000000 . .
H H28 0.817650 0.125861 0.679633 0.056000 Uiso calc U . R 1.000000 . .
C C29 0.6489(5) 0.0918(2) 0.59849(15) 0.0563(8) Uani d . . . 1.000000 . .
H H29A 0.629997 0.022775 0.611259 0.068000 Uiso calc U . R 1.000000 . .
H H29B 0.513757 0.118980 0.574939 0.068000 Uiso calc U . R 1.000000 . .
C C30 0.8512(6) 0.0978(2) 0.55589(14) 0.0537(8) Uani d . . . 1.000000 . .
H H30A 0.813088 0.078832 0.513120 0.064000 Uiso calc U . R 1.000000 . .
H H30B 0.971813 0.050158 0.572762 0.064000 Uiso calc U . R 1.000000 . .
C C31 0.4839(5) 0.1257(2) 0.70474(16) 0.0542(8) Uani d . . . 1.000000 . .
F F1 0.4773(4) 0.17316(14) 0.75891(9) 0.0799(6) Uani d . . . 1.000000 . .
F F2 0.2793(3) 0.14497(17) 0.67987(11) 0.0865(7) Uani d . . . 1.000000 . .
F F3 0.5021(3) 0.03000(13) 0.72425(10) 0.0736(6) Uani d . . . 1.000000 . .
N N1 0.7445(4) 0.51288(16) 0.84685(10) 0.0407(5) Uani d . . . 1.000000 . .
N N2 0.8774(4) 0.65853(17) 0.67759(10) 0.0425(5) Uani d . . . 1.000000 . .
N N3 0.2047(4) 0.88810(18) 0.67887(14) 0.0549(6) Uani d . . . 1.000000 . .
O O1 1.0646(3) 0.58918(14) 0.79204(10) 0.0517(5) Uani d . . . 1.000000 . .
O O2 0.8914(4) 0.65760(16) 0.88970(10) 0.0634(6) Uani d . . . 1.000000 . .
O O3 0.8590(4) 0.57345(14) 0.66738(10) 0.0566(6) Uani d . . . 1.000000 . .
O O4 1.0272(3) 0.70723(16) 0.65659(11) 0.0642(6) Uani d . . . 1.000000 . .
O O5 0.2416(4) 0.90490(17) 0.62182(12) 0.0720(7) Uani d . . . 1.000000 . .
O O6 0.0392(4) 0.92198(17) 0.70802(13) 0.0759(7) Uani d . . . 1.000000 . .
O O7 1.3797(4) 0.30662(16) 0.45293(9) 0.0609(6) Uani d . . . 1.000000 . .
S S1 0.87011(12) 0.61234(5) 0.83071(3) 0.0437(2) Uani d . . . 1.000000 . .
O O8A 0.0962(15) 0.9357(6) 0.8965(5) 0.1069(18) Uani d U P D 0.682(15) A 1
C C32A 0.1215(19) 1.0388(8) 0.8782(8) 0.131(4) Uani d U P D 0.682(15) A 1
H H32A 0.198667 1.068798 0.912251 0.158000 Uiso calc U P R 0.682(15) A 1
H H32B 0.212194 1.044604 0.838606 0.158000 Uiso calc U P R 0.682(15) A 1
C C33A -0.092(2) 1.0860(10) 0.8689(10) 0.179(6) Uani d U P D 0.682(15) A 1
H H33A -0.124976 1.095366 0.822927 0.215000 Uiso calc U P R 0.682(15) A 1
H H33B -0.102963 1.150443 0.887309 0.215000 Uiso calc U P R 0.682(15) A 1
C C34A -0.2616(15) 1.0168(7) 0.9043(8) 0.148(4) Uani d U P D 0.682(15) A 1
H H34A -0.290053 1.032746 0.949012 0.178000 Uiso calc U P R 0.682(15) A 1
H H34B -0.405560 1.018840 0.881654 0.178000 Uiso calc U P R 0.682(15) A 1
C C35A -0.1308(19) 0.9245(8) 0.8997(8) 0.125(4) Uani d U P D 0.682(15) A 1
H H35A -0.163130 0.880882 0.937266 0.150000 Uiso calc U P R 0.682(15) A 1
H H35B -0.175162 0.893575 0.861239 0.150000 Uiso calc U P R 0.682(15) A 1
O O8B 0.124(4) 0.9676(16) 0.8873(13) 0.1069(18) Uani d U P D 0.318(15) A 2
C C32B 0.052(4) 1.0604(15) 0.8529(12) 0.112(5) Uani d U P D 0.318(15) A 2
H H32C 0.162160 1.108812 0.857921 0.134000 Uiso calc U P R 0.318(15) A 2
H H32D 0.035617 1.051489 0.806986 0.134000 Uiso calc U P R 0.318(15) A 2
C C33B -0.157(4) 1.0909(19) 0.8810(16) 0.128(6) Uani d U P D 0.318(15) A 2
H H33C -0.244458 1.144331 0.856344 0.154000 Uiso calc U P R 0.318(15) A 2
H H33D -0.150083 1.104186 0.926485 0.154000 Uiso calc U P R 0.318(15) A 2
C C34B -0.222(4) 0.9904(19) 0.8691(13) 0.130(6) Uani d U P D 0.318(15) A 2
H H34C -0.382854 0.983541 0.877877 0.156000 Uiso calc U P R 0.318(15) A 2
H H34D -0.183029 0.972082 0.825326 0.156000 Uiso calc U P R 0.318(15) A 2
C C35B -0.076(4) 0.934(2) 0.9175(15) 0.127(7) Uani d U P D 0.318(15) A 2
H H35C -0.101325 0.956601 0.961018 0.153000 Uiso calc U P R 0.318(15) A 2
H H35D -0.083271 0.863149 0.917286 0.153000 Uiso calc U P R 0.318(15) A 2
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C6 C1 C2 . . 117.8(2) ?
C6 C1 S1 . . 117.3(2) ?
C2 C1 S1 . . 124.86(19) ?
C3 C2 C1 . . 122.1(2) ?
C3 C2 N2 . . 115.7(2) ?
C1 C2 N2 . . 122.2(2) ?
C2 C3 C4 . . 117.6(2) ?
C5 C4 C3 . . 122.8(3) ?
C5 C4 N3 . . 119.5(2) ?
C3 C4 N3 . . 117.7(3) ?
C4 C5 C6 . . 118.5(2) ?
C1 C6 C5 . . 121.2(3) ?
N1 C7 C8 . . 110.4(2) ?
C13 C8 C9 . . 117.7(3) ?
C13 C8 C7 . . 120.9(3) ?
C9 C8 C7 . . 121.3(3) ?
C10 C9 C8 . . 121.2(3) ?
C11 C10 C9 . . 120.3(3) ?
C10 C11 C12 . . 119.3(3) ?
C11 C12 C13 . . 120.7(3) ?
C8 C13 C12 . . 120.7(3) ?
C15 C14 C19 . . 119.7(2) ?
C15 C14 N1 . . 121.2(2) ?
C19 C14 N1 . . 119.1(2) ?
C14 C15 C16 . . 120.1(2) ?
C17 C16 C15 . . 121.1(2) ?
C16 C17 C18 . . 118.0(2) ?
C16 C17 C20 . . 120.4(2) ?
C18 C17 C20 . . 121.6(2) ?
C19 C18 C17 . . 121.4(2) ?
C18 C19 C14 . . 119.5(2) ?
C17 C20 C21 . . 111.9(2) ?
C17 C20 C28 . . 113.9(2) ?
C21 C20 C28 . . 109.7(2) ?
C22 C21 C26 . . 118.2(2) ?
C22 C21 C20 . . 121.0(2) ?
C26 C21 C20 . . 120.8(2) ?
C21 C22 C23 . . 122.7(2) ?
C24 C23 C22 . . 118.5(2) ?
O7 C24 C25 . . 116.2(2) ?
O7 C24 C23 . . 124.3(3) ?
C25 C24 C23 . . 119.5(2) ?
C24 C25 C26 . . 122.1(2) ?
C25 C26 C21 . . 119.1(2) ?
C25 C26 C30 . . 118.5(2) ?
C21 C26 C30 . . 122.3(2) ?
C31 C28 C20 . . 114.4(2) ?
C31 C28 C29 . . 108.2(2) ?
C20 C28 C29 . . 108.9(2) ?
C30 C29 C28 . . 111.1(2) ?
C29 C30 C26 . . 114.4(2) ?
F2 C31 F1 . . 105.1(3) ?
F2 C31 F3 . . 106.6(3) ?
F1 C31 F3 . . 104.9(2) ?
F2 C31 C28 . . 113.7(3) ?
F1 C31 C28 . . 115.0(3) ?
F3 C31 C28 . . 110.8(2) ?
C14 N1 C7 . . 116.9(2) ?
C14 N1 S1 . . 117.77(16) ?
C7 N1 S1 . . 117.99(18) ?
O3 N2 O4 . . 125.5(2) ?
O3 N2 C2 . . 117.6(2) ?
O4 N2 C2 . . 116.8(2) ?
O5 N3 O6 . . 124.8(3) ?
O5 N3 C4 . . 117.9(3) ?
O6 N3 C4 . . 117.3(3) ?
C24 O7 C27 . . 118.9(2) ?
O1 S1 O2 . . 120.19(13) ?
O1 S1 N1 . . 108.56(12) ?
O2 S1 N1 . . 107.31(13) ?
O1 S1 C1 . . 107.15(12) ?
O2 S1 C1 . . 105.99(12) ?
N1 S1 C1 . . 106.94(12) ?
C35A O8A C32A . . 107.2(8) ?
C33A C32A O8A . . 108.1(9) ?
C32A C33A C34A . . 105.8(10) ?
C35A C34A C33A . . 98.9(10) ?
O8A C35A C34A . . 111.6(9) ?
C35B O8B C32B . . 105.4(17) ?
C33B C32B O8B . . 105.1(18) ?
C33B C32B C34B . . 49.2(11) ?
O8B C32B C34B . . 73.4(13) ?
C32B C33B C34B . . 85.4(18) ?
C35B C34B C33B . . 98.(2) ?
C35B C34B C32B . . 82.1(14) ?
C33B C34B C32B . . 45.4(10) ?
O8B C35B C34B . . 92.0(19) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C6 . 1.383(4) ?
C1 C2 . 1.399(4) ?
C1 S1 . 1.780(3) ?
C2 C3 . 1.373(4) ?
C2 N2 . 1.482(3) ?
C3 C4 . 1.374(4) ?
C4 C5 . 1.368(4) ?
C4 N3 . 1.483(4) ?
C5 C6 . 1.386(4) ?
C7 N1 . 1.489(3) ?
C7 C8 . 1.500(4) ?
C8 C13 . 1.372(4) ?
C8 C9 . 1.385(4) ?
C9 C10 . 1.376(4) ?
C10 C11 . 1.360(5) ?
C11 C12 . 1.366(5) ?
C12 C13 . 1.384(5) ?
C14 C15 . 1.377(4) ?
C14 C19 . 1.383(3) ?
C14 N1 . 1.457(3) ?
C15 C16 . 1.383(4) ?
C16 C17 . 1.378(3) ?
C17 C18 . 1.389(4) ?
C17 C20 . 1.526(4) ?
C18 C19 . 1.380(4) ?
C20 C21 . 1.528(4) ?
C20 C28 . 1.537(4) ?
C21 C22 . 1.382(4) ?
C21 C26 . 1.402(3) ?
C22 C23 . 1.387(4) ?
C23 C24 . 1.386(4) ?
C24 O7 . 1.370(3) ?
C24 C25 . 1.377(4) ?
C25 C26 . 1.380(4) ?
C26 C30 . 1.505(4) ?
C27 O7 . 1.413(4) ?
C28 C31 . 1.495(4) ?
C28 C29 . 1.541(4) ?
C29 C30 . 1.484(4) ?
C31 F2 . 1.327(4) ?
C31 F1 . 1.336(4) ?
C31 F3 . 1.341(3) ?
N1 S1 . 1.620(2) ?
N2 O3 . 1.211(3) ?
N2 O4 . 1.214(3) ?
N3 O5 . 1.216(3) ?
N3 O6 . 1.217(3) ?
O1 S1 . 1.420(2) ?
O2 S1 . 1.424(2) ?
O8A C35A . 1.368(10) ?
O8A C32A . 1.457(10) ?
C32A C33A . 1.380(12) ?
C33A C34A . 1.581(13) ?
C34A C35A . 1.431(12) ?
O8B C35B . 1.427(17) ?
O8B C32B . 1.451(16) ?
C32B C33B . 1.406(17) ?
C32B C34B . 1.97(3) ?
C33B C34B . 1.494(19) ?
C34B C35B . 1.473(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
_geom_hbond_publ_flag
C3 H3 O7 2_766 0.94 2.33 3.098(3) 138.4 ?
C5 H5 O8A^a . 0.94 2.48 3.314(11) 148.5 ?
C5 H5 O8B^b . 0.94 2.56 3.37(3) 145.0 ?
C7 H7B O2 . 0.98 2.38 2.870(4) 110.1 ?
C15 H15 O1 1_455 0.94 2.36 3.286(3) 167.7 ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C6 C1 C2 C3 . . . . 0.1(4) ?
S1 C1 C2 C3 . . . . -179.78(19) ?
C6 C1 C2 N2 . . . . 179.6(2) ?
S1 C1 C2 N2 . . . . -0.3(4) ?
C1 C2 C3 C4 . . . . -1.7(4) ?
N2 C2 C3 C4 . . . . 178.8(2) ?
C2 C3 C4 C5 . . . . 1.8(4) ?
C2 C3 C4 N3 . . . . -177.9(2) ?
C3 C4 C5 C6 . . . . -0.2(4) ?
N3 C4 C5 C6 . . . . 179.5(2) ?
C2 C1 C6 C5 . . . . 1.5(4) ?
S1 C1 C6 C5 . . . . -178.6(2) ?
C4 C5 C6 C1 . . . . -1.5(4) ?
N1 C7 C8 C13 . . . . -115.1(3) ?
N1 C7 C8 C9 . . . . 66.8(3) ?
C13 C8 C9 C10 . . . . 0.7(4) ?
C7 C8 C9 C10 . . . . 178.8(3) ?
C8 C9 C10 C11 . . . . 0.3(5) ?
C9 C10 C11 C12 . . . . -0.9(5) ?
C10 C11 C12 C13 . . . . 0.3(6) ?
C9 C8 C13 C12 . . . . -1.2(5) ?
C7 C8 C13 C12 . . . . -179.4(3) ?
C11 C12 C13 C8 . . . . 0.7(6) ?
C19 C14 C15 C16 . . . . -1.0(4) ?
N1 C14 C15 C16 . . . . 178.9(2) ?
C14 C15 C16 C17 . . . . 0.3(4) ?
C15 C16 C17 C18 . . . . 0.1(4) ?
C15 C16 C17 C20 . . . . -178.2(2) ?
C16 C17 C18 C19 . . . . 0.3(4) ?
C20 C17 C18 C19 . . . . 178.6(2) ?
C17 C18 C19 C14 . . . . -1.0(4) ?
C15 C14 C19 C18 . . . . 1.4(4) ?
N1 C14 C19 C18 . . . . -178.5(2) ?
C16 C17 C20 C21 . . . . 119.0(3) ?
C18 C17 C20 C21 . . . . -59.2(3) ?
C16 C17 C20 C28 . . . . -115.8(3) ?
C18 C17 C20 C28 . . . . 66.0(3) ?
C17 C20 C21 C22 . . . . -27.5(3) ?
C28 C20 C21 C22 . . . . -154.9(2) ?
C17 C20 C21 C26 . . . . 154.0(2) ?
C28 C20 C21 C26 . . . . 26.5(3) ?
C26 C21 C22 C23 . . . . -1.2(4) ?
C20 C21 C22 C23 . . . . -179.8(2) ?
C21 C22 C23 C24 . . . . 0.5(4) ?
C22 C23 C24 O7 . . . . -178.2(3) ?
C22 C23 C24 C25 . . . . 0.8(4) ?
O7 C24 C25 C26 . . . . 177.8(3) ?
C23 C24 C25 C26 . . . . -1.3(4) ?
C24 C25 C26 C21 . . . . 0.6(4) ?
C24 C25 C26 C30 . . . . -176.2(3) ?
C22 C21 C26 C25 . . . . 0.6(4) ?
C20 C21 C26 C25 . . . . 179.2(2) ?
C22 C21 C26 C30 . . . . 177.3(3) ?
C20 C21 C26 C30 . . . . -4.1(4) ?
C17 C20 C28 C31 . . . . 57.3(3) ?
C21 C20 C28 C31 . . . . -176.4(2) ?
C17 C20 C28 C29 . . . . 178.4(2) ?
C21 C20 C28 C29 . . . . -55.3(3) ?
C31 C28 C29 C30 . . . . -170.3(3) ?
C20 C28 C29 C30 . . . . 64.9(3) ?
C28 C29 C30 C26 . . . . -41.4(4) ?
C25 C26 C30 C29 . . . . -171.8(3) ?
C21 C26 C30 C29 . . . . 11.5(4) ?
C20 C28 C31 F2 . . . . 65.0(3) ?
C29 C28 C31 F2 . . . . -56.5(3) ?
C20 C28 C31 F1 . . . . -56.2(4) ?
C29 C28 C31 F1 . . . . -177.7(3) ?
C20 C28 C31 F3 . . . . -174.9(2) ?
C29 C28 C31 F3 . . . . 63.6(3) ?
C15 C14 N1 C7 . . . . 55.8(3) ?
C19 C14 N1 C7 . . . . -124.3(3) ?
C15 C14 N1 S1 . . . . -93.7(3) ?
C19 C14 N1 S1 . . . . 86.1(3) ?
C8 C7 N1 C14 . . . . 63.6(3) ?
C8 C7 N1 S1 . . . . -146.9(2) ?
C3 C2 N2 O3 . . . . -103.6(3) ?
C1 C2 N2 O3 . . . . 76.8(3) ?
C3 C2 N2 O4 . . . . 73.3(3) ?
C1 C2 N2 O4 . . . . -106.2(3) ?
C5 C4 N3 O5 . . . . 173.1(3) ?
C3 C4 N3 O5 . . . . -7.2(4) ?
C5 C4 N3 O6 . . . . -7.1(4) ?
C3 C4 N3 O6 . . . . 172.6(3) ?
C25 C24 O7 C27 . . . . -171.3(3) ?
C23 C24 O7 C27 . . . . 7.8(4) ?
C14 N1 S1 O1 . . . . -42.5(2) ?
C7 N1 S1 O1 . . . . 168.20(19) ?
C14 N1 S1 O2 . . . . -173.86(18) ?
C7 N1 S1 O2 . . . . 36.9(2) ?
C14 N1 S1 C1 . . . . 72.8(2) ?
C7 N1 S1 C1 . . . . -76.5(2) ?
C6 C1 S1 O1 . . . . -164.3(2) ?
C2 C1 S1 O1 . . . . 15.6(3) ?
C6 C1 S1 O2 . . . . -34.8(3) ?
C2 C1 S1 O2 . . . . 145.1(2) ?
C6 C1 S1 N1 . . . . 79.5(2) ?
C2 C1 S1 N1 . . . . -100.7(2) ?
C35A O8A C32A C33A . . . . -2.0(17) ?
O8A C32A C33A C34A . . . . 19.(2) ?
C32A C33A C34A C35A . . . . -27.(2) ?
C32A O8A C35A C34A . . . . -18.0(18) ?
C33A C34A C35A O8A . . . . 27.(2) ?
C35B O8B C32B C33B . . . . 19.(3) ?
C35B O8B C32B C34B . . . . -20.(2) ?
O8B C32B C33B C34B . . . . -51.(3) ?
C32B C33B C34B C35B . . . . 70.(3) ?
C32B O8B C35B C34B . . . . 25.(3) ?
C33B C34B C35B O8B . . . . -61.(3) ?
C32B C34B C35B O8B . . . . -18.(2) ?
