#------------------------------------------------------------------------------
#$Date: 2024-07-05 18:23:08 +0300 (Fri, 05 Jul 2024) $
#$Revision: 292953 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/87/7248710.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_7248710
loop_
_publ_author_name
'Shaikh, Samir R.'
'Gawade, Rupesh L.'
'Dabke, Niteen B.'
'Dash, Soumya R.'
'Vanka, Kumar'
'Gonnade, Rajesh G.'
_publ_section_title
;
 Crystal engineering for intramolecular π--π stacking: effect of
 substitution of electron-donating and electron-withdrawing groups on the
 molecular geometry in conformationally flexible Sulfoesters and
 sulfonamides
;
_journal_issue                   26
_journal_name_full               CrystEngComm
_journal_page_first              3557
_journal_page_last               3573
_journal_paper_doi               10.1039/D4CE00309H
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C15 H14 F3 N O2 S'
_chemical_formula_sum            'C15 H14 F3 N O2 S'
_chemical_formula_weight         329.33
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   'difference Fourier'
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-03-02 deposited with the CCDC.	2024-05-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.342(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.1905(6)
_cell_length_b                   26.3756(19)
_cell_length_c                   11.0620(8)
_cell_measurement_reflns_used    9892
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.97
_cell_measurement_theta_min      2.41
_cell_volume                     2964.7(3)
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Photon II CPAD Area Detector'
_diffrn_detector_area_resol_mean 7.39
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON II CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_unetI/netI     0.0388
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            42830
_diffrn_reflns_point_group_measured_fraction_full 0.946
_diffrn_reflns_point_group_measured_fraction_max 0.934
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.994
_diffrn_reflns_theta_min         2.407
_diffrn_source                   'micro-focus sealed tube'
_diffrn_source_type              'Incoatech I\mS HB'
_exptl_absorpt_coefficient_mu    0.257
_exptl_absorpt_correction_T_max  0.7466
_exptl_absorpt_correction_T_min  0.6216
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS,(Bruker, 2006)'
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.662
_refine_diff_density_min         -0.758
_refine_diff_density_rms         0.078
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.48(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     810
_refine_ls_number_reflns         13377
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0559
_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)+(0.0540P)²+5.9410P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1515
_refine_ls_wR_factor_ref         0.1585
_reflns_Friedel_coverage         0.847
_reflns_Friedel_fraction_full    0.901
_reflns_Friedel_fraction_max     0.876
_reflns_number_gt                11918
_reflns_number_total             13377
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce00309h2.cif
_cod_data_source_block           1b
_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.

data item '_atom_sites_solution_primary' value 'direct method' was
changed to 'direct'.

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

 Adding full bibliography for 7248707--7248724.cif.
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7248710
_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   0.941
_shelx_estimated_absorpt_t_max   0.977
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -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
S1A S 0.00783(14) 0.24558(6) 0.51040(12) 0.0206(3) Uani 1 1 d . . . . .
F1A F 0.1203(5) 0.40496(19) 0.9786(3) 0.0373(10) Uani 1 1 d . . . . .
F2A F 0.0896(5) 0.45666(19) 0.8282(4) 0.0409(11) Uani 1 1 d . . . . .
F3A F 0.2839(4) 0.4242(2) 0.8739(4) 0.0400(10) Uani 1 1 d . . . . .
O1A O -0.1268(4) 0.2313(2) 0.5265(4) 0.0271(10) Uani 1 1 d . . . . .
O2A O 0.0430(4) 0.2621(2) 0.3931(3) 0.0259(10) Uani 1 1 d . . . . .
N1A N 0.0998(5) 0.1977(2) 0.5492(5) 0.0208(11) Uani 1 1 d D . . . .
H1NA H 0.182(4) 0.208(3) 0.549(7) 0.05(2) Uiso 1 1 d D . . . .
C1A C 0.1156(6) 0.3700(3) 0.7782(5) 0.0217(13) Uani 1 1 d . . . . .
C2A C 0.0186(7) 0.3370(3) 0.8044(5) 0.0256(14) Uani 1 1 d . . . . .
H2A H -0.024027 0.340075 0.877476 0.031 Uiso 1 1 calc R U . . .
C3A C -0.0162(6) 0.2988(3) 0.7212(5) 0.0202(12) Uani 1 1 d . . . . .
H3A H -0.084519 0.275550 0.735353 0.024 Uiso 1 1 calc R U . . .
C4A C 0.0523(7) 0.2954(3) 0.6157(5) 0.0212(13) Uani 1 1 d . . . . .
C5A C 0.1538(6) 0.3286(3) 0.5928(5) 0.0218(13) Uani 1 1 d . . . . .
H5A H 0.197032 0.325619 0.520023 0.026 Uiso 1 1 calc R U . . .
C6A C 0.1918(6) 0.3659(3) 0.6763(5) 0.0241(14) Uani 1 1 d . . . . .
H6A H 0.264655 0.387506 0.666086 0.029 Uiso 1 1 calc R U . . .
C7A C 0.0789(6) 0.1703(3) 0.6612(5) 0.0209(12) Uani 1 1 d . U . . .
H7A H -0.015987 0.163045 0.664835 0.025 Uiso 1 1 calc R U . . .
H8B H 0.107886 0.191624 0.731875 0.025 Uiso 1 1 calc R U . . .
C8A C 0.1552(5) 0.1213(2) 0.6663(5) 0.0170(11) Uani 1 1 d . U . . .
H8A H 0.129048 0.101074 0.593083 0.020 Uiso 1 1 calc R U . . .
H9B H 0.250178 0.129017 0.665527 0.020 Uiso 1 1 calc R U . . .
C9A C 0.1330(6) 0.0903(3) 0.7772(5) 0.0219(12) Uani 1 1 d . . . . .
C10A C 0.1856(6) 0.1048(3) 0.8887(5) 0.0288(13) Uani 1 1 d . . . . .
H10A H 0.237004 0.134879 0.896378 0.035 Uiso 1 1 calc R U . . .
C11A C 0.1649(6) 0.0760(3) 0.9926(5) 0.0320(14) Uani 1 1 d . . . . .
H11A H 0.203582 0.085953 1.069827 0.038 Uiso 1 1 calc R U . . .
C12A C 0.0877(8) 0.0331(3) 0.9809(7) 0.0394(19) Uani 1 1 d . . . . .
H12A H 0.072615 0.013318 1.050246 0.047 Uiso 1 1 calc R U . . .
C13A C 0.0326(7) 0.0189(3) 0.8687(6) 0.0351(14) Uani 1 1 d . . . . .
H13A H -0.021543 -0.010393 0.861098 0.042 Uiso 1 1 calc R U . . .
C14A C 0.0551(6) 0.0470(2) 0.7668(5) 0.0279(12) Uani 1 1 d . . . . .
H14A H 0.017435 0.036643 0.689563 0.034 Uiso 1 1 calc R U . . .
C15A C 0.1525(7) 0.4140(3) 0.8672(6) 0.0264(14) Uani 1 1 d . . . . .
S1B S 0.50874(13) 0.24479(6) 0.52947(12) 0.0203(3) Uani 1 1 d . . . . .
F1B F 0.6419(5) 0.4112(2) 0.9770(4) 0.0444(12) Uani 1 1 d . . . . .
F2B F 0.6193(6) 0.4609(2) 0.8250(5) 0.0581(15) Uani 1 1 d . . . . .
F3B F 0.8067(4) 0.4248(2) 0.8726(4) 0.0494(13) Uani 1 1 d . . . . .
O1B O 0.3758(4) 0.2306(2) 0.5518(4) 0.0281(10) Uani 1 1 d . . . . .
O2B O 0.5389(4) 0.2586(2) 0.4088(4) 0.0246(10) Uani 1 1 d . . . . .
N1B N 0.6028(5) 0.1982(2) 0.5717(4) 0.0203(11) Uani 1 1 d D . . . .
H1NB H 0.688(3) 0.205(3) 0.579(7) 0.04(2) Uiso 1 1 d D . . . .
C1B C 0.6322(7) 0.3739(3) 0.7793(5) 0.0247(14) Uani 1 1 d . . . . .
C2B C 0.5289(7) 0.3443(3) 0.8086(5) 0.0254(14) Uani 1 1 d . . . . .
H17 H 0.486470 0.350386 0.880704 0.030 Uiso 1 1 calc R U . . .
C3B C 0.4869(6) 0.3047(3) 0.7301(5) 0.0191(12) Uani 1 1 d . . . . .
H18 H 0.414014 0.283994 0.746121 0.023 Uiso 1 1 calc R U . . .
C4B C 0.5571(6) 0.2969(2) 0.6267(5) 0.0172(12) Uani 1 1 d . . . . .
C5B C 0.6622(6) 0.3270(3) 0.5993(5) 0.0187(13) Uani 1 1 d . . . . .
H5B H 0.704348 0.321403 0.526733 0.022 Uiso 1 1 calc R U . . .
C6B C 0.7058(5) 0.3656(3) 0.6791(5) 0.0167(11) Uani 1 1 d . . . . .
H6B H 0.781656 0.385155 0.666106 0.020 Uiso 1 1 calc R U . . .
C7B C 0.5869(6) 0.1727(3) 0.6874(5) 0.0214(12) Uani 1 1 d . . . . .
H8C H 0.492143 0.167664 0.698106 0.026 Uiso 1 1 calc R U . . .
H8D H 0.624717 0.193907 0.755157 0.026 Uiso 1 1 calc R U . . .
C8B C 0.6561(5) 0.1218(3) 0.6889(5) 0.0217(13) Uani 1 1 d . . . . .
H9C H 0.751906 0.127391 0.686203 0.026 Uiso 1 1 calc R U . . .
H9D H 0.625029 0.102459 0.615600 0.026 Uiso 1 1 calc R U . . .
C9B C 0.6316(6) 0.0906(3) 0.8014(6) 0.0234(13) Uani 1 1 d . . . . .
C10B C 0.5116(6) 0.0662(3) 0.8069(6) 0.0322(13) Uani 1 1 d . . . . .
H10B H 0.445602 0.070345 0.742279 0.039 Uiso 1 1 calc R U . . .
C11B C 0.4860(7) 0.0359(3) 0.9042(6) 0.0363(14) Uani 1 1 d . . . . .
H11B H 0.402954 0.019718 0.906203 0.044 Uiso 1 1 calc R U . . .
C12B C 0.5807(9) 0.0293(3) 0.9986(8) 0.046(2) Uani 1 1 d . . . . .
H12B H 0.563293 0.008576 1.065813 0.056 Uiso 1 1 calc R U . . .
C13B C 0.7018(8) 0.0531(3) 0.9943(6) 0.0389(16) Uani 1 1 d . . . . .
H13B H 0.767593 0.048941 1.059082 0.047 Uiso 1 1 calc R U . . .
C14B C 0.7267(6) 0.0831(3) 0.8948(6) 0.0310(13) Uani 1 1 d . . . . .
H14B H 0.810436 0.098683 0.891417 0.037 Uiso 1 1 calc R U . . .
C15B C 0.6765(7) 0.4175(3) 0.8661(6) 0.0282(14) Uani 1 1 d . . . . .
S1C S 0.24231(14) 0.75976(6) 0.97460(12) 0.0212(4) Uani 1 1 d . . . . .
F1C F -0.0245(4) 0.5743(2) 0.6378(5) 0.0518(13) Uani 1 1 d . . . . .
F2C F 0.1631(5) 0.54276(19) 0.6826(4) 0.0419(11) Uani 1 1 d . . . . .
F3C F 0.1348(5) 0.5921(2) 0.5302(4) 0.0443(12) Uani 1 1 d . . . . .
O1C O 0.2085(4) 0.7463(2) 1.0927(3) 0.0273(10) Uani 1 1 d . . . . .
O2C O 0.3729(4) 0.7751(2) 0.9547(4) 0.0261(10) Uani 1 1 d . . . . .
N1C N 0.1447(5) 0.8063(2) 0.9281(5) 0.0232(11) Uani 1 1 d D . . . .
H1NC H 0.065(3) 0.798(2) 0.948(5) 0.015(15) Uiso 1 1 d D . . . .
C1C C 0.1332(6) 0.6288(3) 0.7216(6) 0.0227(13) Uani 1 1 d . . . . .
C2C C 0.2342(5) 0.6623(3) 0.6981(5) 0.0198(12) Uani 1 1 d . . . . .
H2C H 0.280344 0.657418 0.627485 0.024 Uiso 1 1 calc R U . . .
C3C C 0.2692(6) 0.7024(3) 0.7747(5) 0.0225(13) Uani 1 1 d . . . . .
H3C H 0.336617 0.725270 0.755795 0.027 Uiso 1 1 calc R U . . .
C4C C 0.2047(5) 0.7085(3) 0.8784(5) 0.0173(12) Uani 1 1 d . . . . .
C5C C 0.1053(6) 0.6756(3) 0.9070(6) 0.0237(13) Uani 1 1 d . . . . .
H5C H 0.059268 0.680387 0.977730 0.028 Uiso 1 1 calc R U . . .
C6C C 0.0757(5) 0.6356(3) 0.8286(5) 0.0189(12) Uani 1 1 d . . . . .
H6C H 0.012129 0.611550 0.850122 0.023 Uiso 1 1 calc R U . . .
C7C C 0.1684(7) 0.8322(3) 0.8121(5) 0.0254(13) Uani 1 1 d . . . . .
H8E H 0.142758 0.809641 0.742768 0.030 Uiso 1 1 calc R U . . .
H8F H 0.262981 0.840446 0.810105 0.030 Uiso 1 1 calc R U . . .
C8C C 0.0859(8) 0.8811(3) 0.8030(6) 0.0324(15) Uani 1 1 d . . . . .
H9E H -0.008688 0.872160 0.795385 0.039 Uiso 1 1 calc R U . . .
H9F H 0.103175 0.901070 0.878284 0.039 Uiso 1 1 calc R U . . .
C9C C 0.1172(7) 0.9128(3) 0.6964(6) 0.0265(14) Uani 1 1 d . . . . .
C10C C 0.2386(6) 0.9364(2) 0.6892(6) 0.0298(12) Uani 1 1 d . . . . .
H10C H 0.304942 0.932187 0.753526 0.036 Uiso 1 1 calc R U . . .
C11C C 0.2648(6) 0.9662(3) 0.5898(6) 0.0377(15) Uani 1 1 d . . . . .
H11C H 0.348107 0.982076 0.586225 0.045 Uiso 1 1 calc R U . . .
C12C C 0.1679(7) 0.9723(3) 0.4962(6) 0.0294(14) Uani 1 1 d . . . . .
H12C H 0.184164 0.992725 0.428280 0.035 Uiso 1 1 calc R U . . .
C13C C 0.0475(6) 0.9486(3) 0.5016(5) 0.0330(14) Uani 1 1 d . . . . .
H13C H -0.018880 0.952953 0.437457 0.040 Uiso 1 1 calc R U . . .
C14C C 0.0232(6) 0.9185(3) 0.5999(5) 0.0292(12) Uani 1 1 d . . . . .
H14C H -0.058899 0.901450 0.601340 0.035 Uiso 1 1 calc R U . . .
C15C C 0.0996(6) 0.5851(3) 0.6452(5) 0.0259(14) Uani 1 1 d . . . . .
S1D S 0.74518(14) 0.75355(5) 0.98590(12) 0.0201(3) Uani 1 1 d . . . . .
F1D F 0.4521(6) 0.5761(3) 0.6376(6) 0.081(2) Uani 1 1 d . . . . .
F2D F 0.6370(7) 0.5427(2) 0.6756(5) 0.0645(17) Uani 1 1 d . . . . .
F3D F 0.6086(6) 0.5935(2) 0.5295(4) 0.0589(16) Uani 1 1 d . . . . .
O1D O 0.7136(5) 0.7380(2) 1.1032(4) 0.0280(11) Uani 1 1 d . . . . .
O2D O 0.8764(4) 0.7670(2) 0.9632(4) 0.0260(10) Uani 1 1 d . . . . .
N1D N 0.6537(6) 0.8025(2) 0.9498(5) 0.0252(12) Uani 1 1 d D . . . .
H1ND H 0.572(3) 0.796(2) 0.963(5) 0.001(11) Uiso 1 1 d D . . . .
C1D C 0.6156(6) 0.6279(3) 0.7238(6) 0.0217(13) Uani 1 1 d . . . . .
C2D C 0.7238(5) 0.6586(3) 0.7028(5) 0.0200(12) Uani 1 1 d . . . . .
H2D H 0.770780 0.652806 0.633192 0.024 Uiso 1 1 calc R U . . .
C3D C 0.7631(6) 0.6972(3) 0.7820(5) 0.0226(13) Uani 1 1 d . . . . .
H3D H 0.834817 0.718468 0.765290 0.027 Uiso 1 1 calc R U . . .
C4D C 0.6985(5) 0.7048(3) 0.8848(5) 0.0190(12) Uani 1 1 d . . . . .
C5D C 0.5916(7) 0.6743(3) 0.9101(6) 0.0245(14) Uani 1 1 d . . . . .
H5D H 0.544636 0.680259 0.979675 0.029 Uiso 1 1 calc R U . . .
C6D C 0.5565(7) 0.6355(3) 0.8311(6) 0.0272(14) Uani 1 1 d . . . . .
H6D H 0.488829 0.612860 0.850949 0.033 Uiso 1 1 calc R U . . .
C7D C 0.6752(7) 0.8298(3) 0.8347(6) 0.0255(13) Uani 1 1 d . . . . .
H8G H 0.650940 0.807797 0.764085 0.031 Uiso 1 1 calc R U . . .
H8H H 0.768966 0.839394 0.832852 0.031 Uiso 1 1 calc R U . . .
C8D C 0.5879(8) 0.8778(3) 0.8299(6) 0.0350(17) Uani 1 1 d . . . . .
H9G H 0.494020 0.867820 0.824863 0.042 Uiso 1 1 calc R U . . .
H9H H 0.606503 0.897865 0.904851 0.042 Uiso 1 1 calc R U . . .
C9D C 0.6150(6) 0.9096(3) 0.7208(5) 0.0214(13) Uani 1 1 d . . . . .
C10D C 0.6908(6) 0.9535(2) 0.7305(5) 0.0271(11) Uani 1 1 d . . . . .
H10D H 0.728247 0.964084 0.807600 0.032 Uiso 1 1 calc R U . . .
C11D C 0.7121(6) 0.9822(3) 0.6268(6) 0.0329(13) Uani 1 1 d . . . . .
H11D H 0.764501 1.011999 0.634407 0.039 Uiso 1 1 calc R U . . .
C12D C 0.6579(6) 0.9677(3) 0.5143(6) 0.0248(13) Uani 1 1 d . . . . .
H12D H 0.672545 0.987104 0.444302 0.030 Uiso 1 1 calc R U . . .
C13D C 0.5807(6) 0.9237(3) 0.5049(5) 0.0304(13) Uani 1 1 d . . . . .
H13D H 0.541897 0.913504 0.427916 0.036 Uiso 1 1 calc R U . . .
C14D C 0.5605(6) 0.8951(3) 0.6056(5) 0.0247(12) Uani 1 1 d . . . . .
H14D H 0.508847 0.865186 0.597234 0.030 Uiso 1 1 calc R U . . .
C15D C 0.5781(7) 0.5856(3) 0.6453(6) 0.0314(15) 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'
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'
F F 0.0171 0.0103 '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
O2A S1A O1A 119.5(3) . . ?
O2A S1A N1A 107.3(3) . . ?
O1A S1A N1A 107.5(3) . . ?
O2A S1A C4A 107.2(3) . . ?
O1A S1A C4A 107.9(3) . . ?
N1A S1A C4A 106.8(3) . . ?
C7A N1A S1A 119.5(4) . . ?
C7A N1A H1NA 110(5) . . ?
S1A N1A H1NA 108(6) . . ?
C2A C1A C6A 124.6(6) . . ?
C2A C1A C15A 119.2(5) . . ?
C6A C1A C15A 116.2(6) . . ?
C1A C2A C3A 118.3(5) . . ?
C1A C2A H2A 120.9 . . ?
C3A C2A H2A 120.9 . . ?
C2A C3A C4A 118.4(6) . . ?
C2A C3A H3A 120.8 . . ?
C4A C3A H3A 120.8 . . ?
C5A C4A C3A 122.2(6) . . ?
C5A C4A S1A 119.9(4) . . ?
C3A C4A S1A 117.9(5) . . ?
C6A C5A C4A 119.9(5) . . ?
C6A C5A H5A 120.0 . . ?
C4A C5A H5A 120.0 . . ?
C5A C6A C1A 116.2(6) . . ?
C5A C6A H6A 121.9 . . ?
C1A C6A H6A 121.9 . . ?
N1A C7A C8A 110.3(5) . . ?
N1A C7A H7A 109.6 . . ?
C8A C7A H7A 109.6 . . ?
N1A C7A H8B 109.6 . . ?
C8A C7A H8B 109.6 . . ?
H7A C7A H8B 108.1 . . ?
C9A C8A C7A 112.8(5) . . ?
C9A C8A H8A 109.0 . . ?
C7A C8A H8A 109.0 . . ?
C9A C8A H9B 109.0 . . ?
C7A C8A H9B 109.0 . . ?
H8A C8A H9B 107.8 . . ?
C10A C9A C14A 119.3(6) . . ?
C10A C9A C8A 120.7(6) . . ?
C14A C9A C8A 119.9(5) . . ?
C9A C10A C11A 120.9(6) . . ?
C9A C10A H10A 119.5 . . ?
C11A C10A H10A 119.5 . . ?
C12A C11A C10A 119.1(6) . . ?
C12A C11A H11A 120.5 . . ?
C10A C11A H11A 120.5 . . ?
C13A C12A C11A 120.0(7) . . ?
C13A C12A H12A 120.0 . . ?
C11A C12A H12A 120.0 . . ?
C12A C13A C14A 120.6(6) . . ?
C12A C13A H13A 119.7 . . ?
C14A C13A H13A 119.7 . . ?
C13A C14A C9A 120.1(6) . . ?
C13A C14A H14A 120.0 . . ?
C9A C14A H14A 120.0 . . ?
F1A C15A F2A 107.6(6) . . ?
F1A C15A F3A 107.3(5) . . ?
F2A C15A F3A 107.1(6) . . ?
F1A C15A C1A 113.1(6) . . ?
F2A C15A C1A 109.5(5) . . ?
F3A C15A C1A 111.9(5) . . ?
O2B S1B O1B 119.5(3) . . ?
O2B S1B N1B 107.4(3) . . ?
O1B S1B N1B 107.4(3) . . ?
O2B S1B C4B 107.1(3) . . ?
O1B S1B C4B 108.3(3) . . ?
N1B S1B C4B 106.4(3) . . ?
C7B N1B S1B 120.2(4) . . ?
C7B N1B H1NB 101(5) . . ?
S1B N1B H1NB 115(5) . . ?
C2B C1B C6B 124.3(6) . . ?
C2B C1B C15B 118.2(5) . . ?
C6B C1B C15B 117.5(6) . . ?
C1B C2B C3B 118.9(6) . . ?
C1B C2B H17 120.6 . . ?
C3B C2B H17 120.6 . . ?
C2B C3B C4B 117.4(6) . . ?
C2B C3B H18 121.3 . . ?
C4B C3B H18 121.3 . . ?
C5B C4B C3B 122.9(6) . . ?
C5B C4B S1B 119.3(4) . . ?
C3B C4B S1B 117.8(5) . . ?
C4B C5B C6B 119.5(5) . . ?
C4B C5B H5B 120.2 . . ?
C6B C5B H5B 120.2 . . ?
C5B C6B C1B 116.8(6) . . ?
C5B C6B H6B 121.6 . . ?
C1B C6B H6B 121.6 . . ?
N1B C7B C8B 109.5(5) . . ?
N1B C7B H8C 109.8 . . ?
C8B C7B H8C 109.8 . . ?
N1B C7B H8D 109.8 . . ?
C8B C7B H8D 109.8 . . ?
H8C C7B H8D 108.2 . . ?
C7B C8B C9B 112.4(5) . . ?
C7B C8B H9C 109.1 . . ?
C9B C8B H9C 109.1 . . ?
C7B C8B H9D 109.1 . . ?
C9B C8B H9D 109.1 . . ?
H9C C8B H9D 107.9 . . ?
C14B C9B C10B 118.3(6) . . ?
C14B C9B C8B 122.6(6) . . ?
C10B C9B C8B 119.0(6) . . ?
C11B C10B C9B 121.4(6) . . ?
C11B C10B H10B 119.3 . . ?
C9B C10B H10B 119.3 . . ?
C12B C11B C10B 120.1(7) . . ?
C12B C11B H11B 119.9 . . ?
C10B C11B H11B 119.9 . . ?
C11B C12B C13B 119.3(7) . . ?
C11B C12B H12B 120.3 . . ?
C13B C12B H12B 120.3 . . ?
C12B C13B C14B 119.9(7) . . ?
C12B C13B H13B 120.0 . . ?
C14B C13B H13B 120.0 . . ?
C9B C14B C13B 120.9(6) . . ?
C9B C14B H14B 119.6 . . ?
C13B C14B H14B 119.6 . . ?
F1B C15B F3B 107.7(5) . . ?
F1B C15B F2B 106.4(6) . . ?
F3B C15B F2B 107.3(6) . . ?
F1B C15B C1B 113.7(6) . . ?
F3B C15B C1B 112.5(6) . . ?
F2B C15B C1B 108.9(5) . . ?
O1C S1C O2C 120.5(3) . . ?
O1C S1C N1C 107.0(3) . . ?
O2C S1C N1C 106.9(3) . . ?
O1C S1C C4C 108.1(3) . . ?
O2C S1C C4C 106.9(3) . . ?
N1C S1C C4C 106.8(3) . . ?
C7C N1C S1C 118.7(4) . . ?
C7C N1C H1NC 122(4) . . ?
S1C N1C H1NC 107(4) . . ?
C6C C1C C2C 116.5(6) . . ?
C6C C1C C15C 120.6(6) . . ?
C2C C1C C15C 122.5(6) . . ?
C3C C2C C1C 121.9(6) . . ?
C3C C2C H2C 119.0 . . ?
C1C C2C H2C 119.0 . . ?
C4C C3C C2C 119.0(6) . . ?
C4C C3C H3C 120.5 . . ?
C2C C3C H3C 120.5 . . ?
C3C C4C C5C 121.3(6) . . ?
C3C C4C S1C 120.3(5) . . ?
C5C C4C S1C 118.4(5) . . ?
C6C C5C C4C 117.5(5) . . ?
C6C C5C H5C 121.3 . . ?
C4C C5C H5C 121.3 . . ?
C1C C6C C5C 123.7(6) . . ?
C1C C6C H6C 118.2 . . ?
C5C C6C H6C 118.2 . . ?
N1C C7C C8C 108.5(5) . . ?
N1C C7C H8E 110.0 . . ?
C8C C7C H8E 110.0 . . ?
N1C C7C H8F 110.0 . . ?
C8C C7C H8F 110.0 . . ?
H8E C7C H8F 108.4 . . ?
C9C C8C C7C 111.8(6) . . ?
C9C C8C H9E 109.2 . . ?
C7C C8C H9E 109.2 . . ?
C9C C8C H9F 109.2 . . ?
C7C C8C H9F 109.2 . . ?
H9E C8C H9F 107.9 . . ?
C14C C9C C10C 118.2(6) . . ?
C14C C9C C8C 119.3(6) . . ?
C10C C9C C8C 122.5(6) . . ?
C9C C10C C11C 121.4(6) . . ?
C9C C10C H10C 119.3 . . ?
C11C C10C H10C 119.3 . . ?
C12C C11C C10C 119.1(6) . . ?
C12C C11C H11C 120.4 . . ?
C10C C11C H11C 120.4 . . ?
C13C C12C C11C 120.0(6) . . ?
C13C C12C H12C 120.0 . . ?
C11C C12C H12C 120.0 . . ?
C12C C13C C14C 120.4(6) . . ?
C12C C13C H13C 119.8 . . ?
C14C C13C H13C 119.8 . . ?
C13C C14C C9C 120.7(6) . . ?
C13C C14C H14C 119.6 . . ?
C9C C14C H14C 119.6 . . ?
F1C C15C F2C 106.5(7) . . ?
F1C C15C F3C 107.2(5) . . ?
F2C C15C F3C 104.3(6) . . ?
F1C C15C C1C 113.4(6) . . ?
F2C C15C C1C 113.2(5) . . ?
F3C C15C C1C 111.7(6) . . ?
O1D S1D O2D 120.9(3) . . ?
O1D S1D N1D 106.8(3) . . ?
O2D S1D N1D 106.8(3) . . ?
O1D S1D C4D 107.6(3) . . ?
O2D S1D C4D 106.5(3) . . ?
N1D S1D C4D 107.7(3) . . ?
C7D N1D S1D 118.4(4) . . ?
C7D N1D H1ND 116(4) . . ?
S1D N1D H1ND 109(4) . . ?
C6D C1D C2D 117.2(6) . . ?
C6D C1D C15D 120.8(6) . . ?
C2D C1D C15D 121.4(6) . . ?
C3D C2D C1D 121.0(5) . . ?
C3D C2D H2D 119.5 . . ?
C1D C2D H2D 119.5 . . ?
C4D C3D C2D 119.8(6) . . ?
C4D C3D H3D 120.1 . . ?
C2D C3D H3D 120.1 . . ?
C3D C4D C5D 120.9(7) . . ?
C3D C4D S1D 120.8(5) . . ?
C5D C4D S1D 118.3(5) . . ?
C6D C5D C4D 118.0(6) . . ?
C6D C5D H5D 121.0 . . ?
C4D C5D H5D 121.0 . . ?
C5D C6D C1D 122.8(7) . . ?
C5D C6D H6D 118.6 . . ?
C1D C6D H6D 118.6 . . ?
N1D C7D C8D 107.7(5) . . ?
N1D C7D H8G 110.2 . . ?
C8D C7D H8G 110.2 . . ?
N1D C7D H8H 110.2 . . ?
C8D C7D H8H 110.2 . . ?
H8G C7D H8H 108.5 . . ?
C9D C8D C7D 110.0(5) . . ?
C9D C8D H9G 109.7 . . ?
C7D C8D H9G 109.7 . . ?
C9D C8D H9H 109.7 . . ?
C7D C8D H9H 109.7 . . ?
H9G C8D H9H 108.2 . . ?
C10D C9D C14D 118.4(6) . . ?
C10D C9D C8D 122.3(6) . . ?
C14D C9D C8D 119.3(6) . . ?
C9D C10D C11D 120.4(5) . . ?
C9D C10D H10D 119.8 . . ?
C11D C10D H10D 119.8 . . ?
C12D C11D C10D 120.7(6) . . ?
C12D C11D H11D 119.6 . . ?
C10D C11D H11D 119.6 . . ?
C11D C12D C13D 118.9(6) . . ?
C11D C12D H12D 120.6 . . ?
C13D C12D H12D 120.6 . . ?
C14D C13D C12D 120.8(5) . . ?
C14D C13D H13D 119.6 . . ?
C12D C13D H13D 119.6 . . ?
C13D C14D C9D 120.9(6) . . ?
C13D C14D H14D 119.5 . . ?
C9D C14D H14D 119.5 . . ?
F1D C15D F2D 106.3(7) . . ?
F1D C15D F3D 105.3(6) . . ?
F2D C15D F3D 103.9(6) . . ?
F1D C15D C1D 113.6(6) . . ?
F2D C15D C1D 114.6(6) . . ?
F3D C15D C1D 112.3(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
S1A O2A 1.439(4) . ?
S1A O1A 1.447(5) . ?
S1A N1A 1.612(6) . ?
S1A C4A 1.792(7) . ?
F1A C15A 1.321(7) . ?
F2A C15A 1.350(9) . ?
F3A C15A 1.363(8) . ?
N1A C7A 1.463(8) . ?
N1A H1NA 0.88(3) . ?
C1A C2A 1.364(10) . ?
C1A C6A 1.420(8) . ?
C1A C15A 1.549(9) . ?
C2A C3A 1.393(9) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.407(7) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.392(9) . ?
C5A C6A 1.384(10) . ?
C5A H5A 0.9500 . ?
C6A H6A 0.9500 . ?
C7A C8A 1.506(9) . ?
C7A H7A 0.9900 . ?
C7A H8B 0.9900 . ?
C8A C9A 1.506(8) . ?
C8A H8A 0.9900 . ?
C8A H9B 0.9900 . ?
C9A C10A 1.362(8) . ?
C9A C14A 1.391(9) . ?
C10A C11A 1.408(9) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.379(11) . ?
C11A H11A 0.9500 . ?
C12A C13A 1.375(11) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.381(8) . ?
C13A H13A 0.9500 . ?
C14A H14A 0.9500 . ?
S1B O2B 1.440(4) . ?
S1B O1B 1.445(5) . ?
S1B N1B 1.606(6) . ?
S1B C4B 1.792(6) . ?
F1B C15B 1.312(8) . ?
F2B C15B 1.347(9) . ?
F3B C15B 1.337(8) . ?
N1B C7B 1.466(8) . ?
N1B H1NB 0.89(3) . ?
C1B C2B 1.370(10) . ?
C1B C6B 1.402(8) . ?
C1B C15B 1.542(9) . ?
C2B C3B 1.403(9) . ?
C2B H17 0.9500 . ?
C3B C4B 1.409(7) . ?
C3B H18 0.9500 . ?
C4B C5B 1.384(8) . ?
C5B C6B 1.398(9) . ?
C5B H5B 0.9500 . ?
C6B H6B 0.9500 . ?
C7B C8B 1.515(10) . ?
C7B H8C 0.9900 . ?
C7B H8D 0.9900 . ?
C8B C9B 1.529(9) . ?
C8B H9C 0.9900 . ?
C8B H9D 0.9900 . ?
C9B C14B 1.375(9) . ?
C9B C10B 1.387(9) . ?
C10B C11B 1.380(9) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.378(12) . ?
C11B H11B 0.9500 . ?
C12B C13B 1.389(12) . ?
C12B H12B 0.9500 . ?
C13B C14B 1.395(9) . ?
C13B H13B 0.9500 . ?
C14B H14B 0.9500 . ?
S1C O1C 1.421(4) . ?
S1C O2C 1.424(5) . ?
S1C N1C 1.639(6) . ?
S1C C4C 1.745(7) . ?
F1C C15C 1.293(8) . ?
F2C C15C 1.340(9) . ?
F3C C15C 1.360(7) . ?
N1C C7C 1.489(8) . ?
N1C H1NC 0.88(3) . ?
C1C C6C 1.372(9) . ?
C1C C2C 1.396(9) . ?
C1C C15C 1.454(10) . ?
C2C C3C 1.385(9) . ?
C2C H2C 0.9500 . ?
C3C C4C 1.374(8) . ?
C3C H3C 0.9500 . ?
C4C C5C 1.389(9) . ?
C5C C6C 1.385(9) . ?
C5C H5C 0.9500 . ?
C6C H6C 0.9500 . ?
C7C C8C 1.539(10) . ?
C7C H8E 0.9900 . ?
C7C H8F 0.9900 . ?
C8C C9C 1.499(9) . ?
C8C H9E 0.9900 . ?
C8C H9F 0.9900 . ?
C9C C14C 1.388(9) . ?
C9C C10C 1.393(9) . ?
C10C C11C 1.393(9) . ?
C10C H10C 0.9500 . ?
C11C C12C 1.385(10) . ?
C11C H11C 0.9500 . ?
C12C C13C 1.382(10) . ?
C12C H12C 0.9500 . ?
C13C C14C 1.384(8) . ?
C13C H13C 0.9500 . ?
C14C H14C 0.9500 . ?
S1D O1D 1.421(4) . ?
S1D O2D 1.424(5) . ?
S1D N1D 1.624(6) . ?
S1D C4D 1.748(7) . ?
F1D C15D 1.304(9) . ?
F2D C15D 1.311(10) . ?
F3D C15D 1.357(8) . ?
N1D C7D 1.494(8) . ?
N1D H1ND 0.88(3) . ?
C1D C6D 1.385(9) . ?
C1D C2D 1.401(9) . ?
C1D C15D 1.448(10) . ?
C2D C3D 1.383(10) . ?
C2D H2D 0.9500 . ?
C3D C4D 1.371(8) . ?
C3D H3D 0.9500 . ?
C4D C5D 1.398(9) . ?
C5D C6D 1.376(10) . ?
C5D H5D 0.9500 . ?
C6D H6D 0.9500 . ?
C7D C8D 1.544(10) . ?
C7D H8G 0.9900 . ?
C7D H8H 0.9900 . ?
C8D C9D 1.512(9) . ?
C8D H9G 0.9900 . ?
C8D H9H 0.9900 . ?
C9D C10D 1.391(9) . ?
C9D C14D 1.404(8) . ?
C10D C11D 1.405(8) . ?
C10D H10D 0.9500 . ?
C11D C12D 1.378(9) . ?
C11D H11D 0.9500 . ?
C12D C13D 1.400(10) . ?
C12D H12D 0.9500 . ?
C13D C14D 1.373(8) . ?
C13D H13D 0.9500 . ?
C14D H14D 0.9500 . ?
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
N1A H1NA O1B 0.88(3) 2.06(3) 2.942(7) 179(9) . yes
C3A H3A O1C 0.95 2.48 3.257(7) 138.5 2_547 yes
C3B H18 O1D 0.95 2.50 3.354(8) 148.9 2_647 yes
N1B H1NB O1A 0.89(3) 2.13(4) 2.969(7) 158(7) 1_655 yes
N1C H1NC O2D 0.88(3) 2.11(3) 2.977(7) 168(6) 1_455 yes
C3C H3C O2B 0.95 2.46 3.278(8) 144.3 2_656 yes
C7C H8E O2A 0.99 2.64 3.531(8) 149.5 2_556 yes
C3D H3D O2A 0.95 2.51 3.342(8) 146.9 2_656 yes
N1D H1ND O2C 0.88(3) 2.09(3) 2.956(7) 168(5) . yes
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
O2A S1A N1A C7A -175.3(5) . . . . ?
O1A S1A N1A C7A -45.6(5) . . . . ?
C4A S1A N1A C7A 70.0(5) . . . . ?
C6A C1A C2A C3A -5.4(11) . . . . ?
C15A C1A C2A C3A 177.9(6) . . . . ?
C1A C2A C3A C4A 1.4(10) . . . . ?
C2A C3A C4A C5A 0.7(10) . . . . ?
C2A C3A C4A S1A 179.3(5) . . . . ?
O2A S1A C4A C5A -26.7(6) . . . . ?
O1A S1A C4A C5A -156.7(5) . . . . ?
N1A S1A C4A C5A 88.1(6) . . . . ?
O2A S1A C4A C3A 154.6(5) . . . . ?
O1A S1A C4A C3A 24.7(6) . . . . ?
N1A S1A C4A C3A -90.6(6) . . . . ?
C3A C4A C5A C6A 1.1(10) . . . . ?
S1A C4A C5A C6A -177.5(5) . . . . ?
C4A C5A C6A C1A -4.6(10) . . . . ?
C2A C1A C6A C5A 7.0(11) . . . . ?
C15A C1A C6A C5A -176.2(6) . . . . ?
S1A N1A C7A C8A 168.3(4) . . . . ?
N1A C7A C8A C9A -177.5(5) . . . . ?
C7A C8A C9A C10A -72.4(7) . . . . ?
C7A C8A C9A C14A 105.9(7) . . . . ?
C14A C9A C10A C11A 1.6(9) . . . . ?
C8A C9A C10A C11A 179.9(5) . . . . ?
C9A C10A C11A C12A -1.4(9) . . . . ?
C10A C11A C12A C13A 0.2(10) . . . . ?
C11A C12A C13A C14A 0.9(11) . . . . ?
C12A C13A C14A C9A -0.7(10) . . . . ?
C10A C9A C14A C13A -0.5(9) . . . . ?
C8A C9A C14A C13A -178.8(6) . . . . ?
C2A C1A C15A F1A 22.9(9) . . . . ?
C6A C1A C15A F1A -154.1(6) . . . . ?
C2A C1A C15A F2A -97.2(7) . . . . ?
C6A C1A C15A F2A 85.8(7) . . . . ?
C2A C1A C15A F3A 144.2(6) . . . . ?
C6A C1A C15A F3A -32.8(8) . . . . ?
O2B S1B N1B C7B -174.6(5) . . . . ?
O1B S1B N1B C7B -44.8(5) . . . . ?
C4B S1B N1B C7B 71.0(5) . . . . ?
C6B C1B C2B C3B -4.4(10) . . . . ?
C15B C1B C2B C3B 179.6(6) . . . . ?
C1B C2B C3B C4B 1.9(9) . . . . ?
C2B C3B C4B C5B -1.3(9) . . . . ?
C2B C3B C4B S1B 177.3(5) . . . . ?
O2B S1B C4B C5B -30.9(6) . . . . ?
O1B S1B C4B C5B -161.0(5) . . . . ?
N1B S1B C4B C5B 83.8(5) . . . . ?
O2B S1B C4B C3B 150.5(5) . . . . ?
O1B S1B C4B C3B 20.3(6) . . . . ?
N1B S1B C4B C3B -94.9(5) . . . . ?
C3B C4B C5B C6B 2.8(9) . . . . ?
S1B C4B C5B C6B -175.7(5) . . . . ?
C4B C5B C6B C1B -4.8(9) . . . . ?
C2B C1B C6B C5B 5.8(10) . . . . ?
C15B C1B C6B C5B -178.1(6) . . . . ?
S1B N1B C7B C8B 163.2(4) . . . . ?
N1B C7B C8B C9B -174.0(5) . . . . ?
C7B C8B C9B C14B -107.2(7) . . . . ?
C7B C8B C9B C10B 76.8(8) . . . . ?
C14B C9B C10B C11B 1.4(10) . . . . ?
C8B C9B C10B C11B 177.5(6) . . . . ?
C9B C10B C11B C12B -0.3(10) . . . . ?
C10B C11B C12B C13B -0.2(11) . . . . ?
C11B C12B C13B C14B -0.4(11) . . . . ?
C10B C9B C14B C13B -2.0(10) . . . . ?
C8B C9B C14B C13B -178.0(6) . . . . ?
C12B C13B C14B C9B 1.5(10) . . . . ?
C2B C1B C15B F1B 22.1(9) . . . . ?
C6B C1B C15B F1B -154.2(6) . . . . ?
C2B C1B C15B F3B 144.8(7) . . . . ?
C6B C1B C15B F3B -31.5(9) . . . . ?
C2B C1B C15B F2B -96.3(8) . . . . ?
C6B C1B C15B F2B 87.4(8) . . . . ?
O1C S1C N1C C7C 173.0(5) . . . . ?
O2C S1C N1C C7C 42.7(6) . . . . ?
C4C S1C N1C C7C -71.5(6) . . . . ?
C6C C1C C2C C3C -4.1(9) . . . . ?
C15C C1C C2C C3C -177.0(6) . . . . ?
C1C C2C C3C C4C 1.7(10) . . . . ?
C2C C3C C4C C5C -0.4(10) . . . . ?
C2C C3C C4C S1C -177.9(5) . . . . ?
O1C S1C C4C C3C -155.3(5) . . . . ?
O2C S1C C4C C3C -24.2(6) . . . . ?
N1C S1C C4C C3C 89.9(5) . . . . ?
O1C S1C C4C C5C 27.1(6) . . . . ?
O2C S1C C4C C5C 158.2(5) . . . . ?
N1C S1C C4C C5C -87.7(6) . . . . ?
C3C C4C C5C C6C 1.6(10) . . . . ?
S1C C4C C5C C6C 179.1(5) . . . . ?
C2C C1C C6C C5C 5.4(9) . . . . ?
C15C C1C C6C C5C 178.4(6) . . . . ?
C4C C5C C6C C1C -4.2(10) . . . . ?
S1C N1C C7C C8C -167.5(5) . . . . ?
N1C C7C C8C C9C 172.7(6) . . . . ?
C7C C8C C9C C14C 111.8(7) . . . . ?
C7C C8C C9C C10C -67.1(9) . . . . ?
C14C C9C C10C C11C 1.7(10) . . . . ?
C8C C9C C10C C11C -179.3(6) . . . . ?
C9C C10C C11C C12C -0.1(10) . . . . ?
C10C C11C C12C C13C -0.7(10) . . . . ?
C11C C12C C13C C14C -0.3(11) . . . . ?
C12C C13C C14C C9C 2.1(10) . . . . ?
C10C C9C C14C C13C -2.8(10) . . . . ?
C8C C9C C14C C13C 178.3(6) . . . . ?
C6C C1C C15C F1C 40.9(9) . . . . ?
C2C C1C C15C F1C -146.5(6) . . . . ?
C6C C1C C15C F2C -80.6(8) . . . . ?
C2C C1C C15C F2C 92.1(8) . . . . ?
C6C C1C C15C F3C 162.1(6) . . . . ?
C2C C1C C15C F3C -25.3(9) . . . . ?
O1D S1D N1D C7D 174.5(5) . . . . ?
O2D S1D N1D C7D 43.8(6) . . . . ?
C4D S1D N1D C7D -70.2(6) . . . . ?
C6D C1D C2D C3D -4.7(9) . . . . ?
C15D C1D C2D C3D -176.4(6) . . . . ?
C1D C2D C3D C4D 2.1(10) . . . . ?
C2D C3D C4D C5D -0.9(10) . . . . ?
C2D C3D C4D S1D -179.5(5) . . . . ?
O1D S1D C4D C3D -151.1(5) . . . . ?
O2D S1D C4D C3D -20.2(6) . . . . ?
N1D S1D C4D C3D 94.1(6) . . . . ?
O1D S1D C4D C5D 30.2(6) . . . . ?
O2D S1D C4D C5D 161.2(5) . . . . ?
N1D S1D C4D C5D -84.5(6) . . . . ?
C3D C4D C5D C6D 2.3(10) . . . . ?
S1D C4D C5D C6D -179.1(5) . . . . ?
C4D C5D C6D C1D -5.2(10) . . . . ?
C2D C1D C6D C5D 6.3(10) . . . . ?
C15D C1D C6D C5D 178.1(6) . . . . ?
S1D N1D C7D C8D -173.5(5) . . . . ?
N1D C7D C8D C9D 174.8(6) . . . . ?
C7D C8D C9D C10D -103.2(7) . . . . ?
C7D C8D C9D C14D 77.9(8) . . . . ?
C14D C9D C10D C11D -0.4(9) . . . . ?
C8D C9D C10D C11D -179.2(6) . . . . ?
C9D C10D C11D C12D 0.4(9) . . . . ?
C10D C11D C12D C13D 0.1(9) . . . . ?
C11D C12D C13D C14D -0.8(10) . . . . ?
C12D C13D C14D C9D 0.9(10) . . . . ?
C10D C9D C14D C13D -0.3(9) . . . . ?
C8D C9D C14D C13D 178.6(6) . . . . ?
C6D C1D C15D F1D 39.0(10) . . . . ?
C2D C1D C15D F1D -149.6(7) . . . . ?
C6D C1D C15D F2D -83.5(8) . . . . ?
C2D C1D C15D F2D 88.0(8) . . . . ?
C6D C1D C15D F3D 158.3(6) . . . . ?
C2D C1D C15D F3D -30.3(9) . . . . ?
