#------------------------------------------------------------------------------
#$Date: 2020-08-25 03:55:20 +0300 (Tue, 25 Aug 2020) $
#$Revision: 255613 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/89/1558908.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_1558908
loop_
_publ_author_name
'Gianga, Tiberiu-M'
'Audibert, Edwige'
'Trandafir, Anamaria'
'Kociok-Köhn, Gabriele'
'Pantoș, G. Dan'
_publ_section_title
;
 Discovery of an all-donor aromatic [2]catenane 
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D0SC04317F
_journal_year                    2020
_chemical_absolute_configuration ad
_chemical_formula_sum            'C61.2 H52.8 F4.8 N2 O9.6 S4'
_chemical_formula_weight         1189.29
_chemical_name_systematic
'(2R,2'R)-2,2'-((3,7-dimethoxybenzo[1,2-b:4,5-b']dithiophene-2,6-dicarbonyl)bis(azanediyl))bis(3-(tritylthio)propanoic acid)'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2020-05-27 deposited with the CCDC.	2020-08-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.64620(10)
_cell_length_b                   17.88170(10)
_cell_length_c                   25.2987(2)
_cell_measurement_reflns_used    22165
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      72.9270
_cell_measurement_theta_min      3.0180
_cell_volume                     5720.94(7)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'
_computing_publication_material
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_computing_structure_refinement
;
 SHELXL-2018/1 (Sheldrick, 2018)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_structure_solution
; 
 SHELXT
 Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
;
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1150
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            46206
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.054
_diffrn_reflns_theta_min         3.026
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.172
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95696
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_description       block
_exptl_crystal_F_000             2472
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: acetone, trifluoroethanol'
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.486
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.046
_refine_ls_abs_structure_details
;
 Flack x determined using 4563 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.007(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     832
_refine_ls_number_reflns         11343
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0378
_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)+(0.0513P)²+2.0840P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0962
_refine_ls_wR_factor_ref         0.0984
_reflns_Friedel_coverage         0.806
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.984
_reflns_number_gt                10789
_reflns_number_total             11343
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc04317f2.cif
_cod_data_source_block           s18gdp1
_cod_original_formula_sum        'C61.20 H52.80 F4.80 N2 O9.60 S4'
_cod_database_code               1558908
_shelx_shelxl_version_number     2018/1
_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   0.696
_shelx_estimated_absorpt_t_max   0.812
_oxdiff_exptl_absorpt_empirical_full_min 0.871
_oxdiff_exptl_absorpt_empirical_full_max 1.206
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
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'
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 0.30365(6) 0.83629(4) 0.43305(3) 0.02882(16) Uani 1 1 d . . . . .
S2 S 0.31342(7) 0.54369(4) 0.30211(3) 0.02816(16) Uani 1 1 d . . . . .
S3 S 0.74329(6) 0.37739(4) 0.32481(3) 0.03127(17) Uani 1 1 d . . . . .
S4 S 0.66834(7) 0.11498(4) 0.43791(3) 0.03013(16) Uani 1 1 d . . . . .
N1 N 0.3704(2) 0.75797(15) 0.32970(11) 0.0303(6) Uani 1 1 d D . . . .
H1 H 0.435(2) 0.754(3) 0.3372(18) 0.042(12) Uiso 1 1 d D . . . .
N2 N 0.6767(2) 0.16119(14) 0.32381(10) 0.0274(5) Uani 1 1 d D . . . .
H2 H 0.611(2) 0.165(2) 0.3171(17) 0.035(10) Uiso 1 1 d D . . . .
O1 O 0.3829(2) 0.95618(13) 0.31361(10) 0.0338(5) Uani 1 1 d D . . . .
H1A H 0.435(3) 0.986(3) 0.315(2) 0.072(18) Uiso 1 1 d D . . . .
O2 O 0.5075(2) 0.86964(12) 0.32986(10) 0.0340(5) Uani 1 1 d . . . . .
O3 O 0.2248(2) 0.69622(13) 0.30131(10) 0.0356(5) Uani 1 1 d . . . . .
O4 O 0.5529(2) 0.67267(13) 0.33610(10) 0.0355(5) Uani 1 1 d . . . . .
O5 O 0.50014(19) 0.24907(12) 0.29587(9) 0.0288(5) Uani 1 1 d . . . . .
O6 O 0.8313(2) 0.22470(13) 0.32206(11) 0.0390(5) Uani 1 1 d . . . . .
O7 O 0.54566(19) 0.04894(12) 0.31820(9) 0.0315(5) Uani 1 1 d . . . . .
O8 O 0.6713(2) -0.03763(12) 0.33036(10) 0.0340(5) Uani 1 1 d D . . . .
H8 H 0.626(4) -0.071(3) 0.326(2) 0.070(17) Uiso 1 1 d D . . . .
C1 C 0.2355(3) 0.90643(16) 0.47658(12) 0.0281(6) Uani 1 1 d . . . . .
C2 C 0.1184(3) 0.88516(17) 0.48303(13) 0.0301(6) Uani 1 1 d . . . . .
C3 C 0.0479(3) 0.8941(2) 0.44084(15) 0.0382(7) Uani 1 1 d . . . . .
H3 H 0.073331 0.911937 0.407845 0.046 Uiso 1 1 calc R U . . .
C4 C -0.0588(3) 0.8772(2) 0.44646(17) 0.0435(8) Uani 1 1 d . . . . .
H4 H -0.105746 0.884432 0.417580 0.052 Uiso 1 1 calc R U . . .
C5 C -0.0969(3) 0.8500(2) 0.49374(17) 0.0430(9) Uani 1 1 d . . . . .
H5 H -0.169737 0.838203 0.497490 0.052 Uiso 1 1 calc R U . . .
C6 C -0.0284(3) 0.8399(2) 0.53559(16) 0.0411(8) Uani 1 1 d . . . . .
H6 H -0.054176 0.820738 0.568156 0.049 Uiso 1 1 calc R U . . .
C7 C 0.0783(3) 0.85779(19) 0.53034(14) 0.0344(7) Uani 1 1 d . . . . .
H7 H 0.124441 0.851143 0.559611 0.041 Uiso 1 1 calc R U . . .
C8 C 0.2962(3) 0.89961(18) 0.52912(12) 0.0305(7) Uani 1 1 d . . . . .
C9 C 0.3229(3) 0.8295(2) 0.54948(14) 0.0373(7) Uani 1 1 d . . . . .
H9 H 0.304003 0.785731 0.530421 0.045 Uiso 1 1 calc R U . . .
C10 C 0.3764(4) 0.8228(2) 0.59703(16) 0.0447(9) Uani 1 1 d . . . . .
H10 H 0.394288 0.774586 0.609980 0.054 Uiso 1 1 calc R U . . .
C11 C 0.4040(3) 0.8855(3) 0.62585(15) 0.0448(9) Uani 1 1 d . . . . .
H11 H 0.440895 0.880944 0.658410 0.054 Uiso 1 1 calc R U . . .
C12 C 0.3767(4) 0.9555(3) 0.60614(15) 0.0448(9) Uani 1 1 d . . . . .
H12 H 0.394813 0.999181 0.625472 0.054 Uiso 1 1 calc R U . . .
C13 C 0.3233(3) 0.9620(2) 0.55849(13) 0.0360(7) Uani 1 1 d . . . . .
H13 H 0.305025 1.010224 0.545757 0.043 Uiso 1 1 calc R U . . .
C14 C 0.2500(3) 0.98575(17) 0.45426(12) 0.0293(6) Uani 1 1 d . . . . .
C15 C 0.1701(3) 1.0391(2) 0.45756(15) 0.0398(8) Uani 1 1 d . . . . .
H15 H 0.101684 1.024639 0.469311 0.048 Uiso 1 1 calc R U . . .
C16 C 0.1891(4) 1.1131(2) 0.44386(17) 0.0483(10) Uani 1 1 d . . . . .
H16 H 0.133861 1.148925 0.446530 0.058 Uiso 1 1 calc R U . . .
C17 C 0.2874(3) 1.13474(19) 0.42645(16) 0.0428(9) Uani 1 1 d . . . . .
H17 H 0.300461 1.185545 0.417598 0.051 Uiso 1 1 calc R U . . .
C18 C 0.3679(3) 1.0820(2) 0.42184(14) 0.0359(7) Uani 1 1 d . . . . .
H18 H 0.435516 1.096437 0.409060 0.043 Uiso 1 1 calc R U . . .
C19 C 0.3488(3) 1.00869(18) 0.43596(13) 0.0308(6) Uani 1 1 d . . . . .
H19 H 0.404249 0.973058 0.433142 0.037 Uiso 1 1 calc R U . . .
C20 C 0.2448(3) 0.85157(17) 0.36826(12) 0.0296(6) Uani 1 1 d . . . . .
H20A H 0.181058 0.819919 0.364350 0.035 Uiso 1 1 calc R U . . .
H20B H 0.223110 0.904530 0.364773 0.035 Uiso 1 1 calc R U . . .
C21 C 0.3252(3) 0.83203(16) 0.32485(12) 0.0293(6) Uani 1 1 d . . . . .
H21 H 0.287731 0.834684 0.290075 0.035 Uiso 1 1 calc R U . . .
C22 C 0.4157(3) 0.88745(18) 0.32338(12) 0.0287(6) Uani 1 1 d . . . . .
C23 C 0.3186(3) 0.69621(16) 0.31489(11) 0.0282(6) Uani 1 1 d . . . . .
C24 C 0.3818(3) 0.62640(17) 0.31492(12) 0.0281(6) Uani 1 1 d . . . . .
C25 C 0.4869(3) 0.61582(17) 0.32207(12) 0.0283(6) Uani 1 1 d . . . . .
C26 C 0.6446(3) 0.6855(2) 0.30384(17) 0.0420(8) Uani 1 1 d . . . . .
H26A H 0.640669 0.654093 0.272134 0.063 Uiso 1 1 calc R U . . .
H26B H 0.708379 0.672804 0.323912 0.063 Uiso 1 1 calc R U . . .
H26C H 0.647213 0.738229 0.293447 0.063 Uiso 1 1 calc R U . . .
C27 C 0.5191(3) 0.53850(17) 0.31732(12) 0.0278(6) Uani 1 1 d . . . . .
C28 C 0.4307(3) 0.49250(17) 0.30593(12) 0.0278(6) Uani 1 1 d . . . . .
C29 C 0.4387(3) 0.41598(17) 0.30077(12) 0.0277(6) Uani 1 1 d . . . . .
H29 H 0.378594 0.386195 0.292764 0.033 Uiso 1 1 calc R U . . .
C30 C 0.5381(3) 0.38388(17) 0.30773(11) 0.0268(6) Uani 1 1 d . . . . .
C31 C 0.6275(3) 0.42954(17) 0.31872(12) 0.0287(6) Uani 1 1 d . . . . .
C32 C 0.6190(3) 0.50659(17) 0.32381(13) 0.0301(6) Uani 1 1 d . . . . .
H32 H 0.679098 0.536575 0.331445 0.036 Uiso 1 1 calc R U . . .
C33 C 0.5688(3) 0.30649(16) 0.30645(12) 0.0266(6) Uani 1 1 d . . . . .
C34 C 0.4192(3) 0.2377(2) 0.33499(17) 0.0447(9) Uani 1 1 d . . . . .
H34A H 0.367012 0.278113 0.332616 0.067 Uiso 1 1 calc R U . . .
H34B H 0.451153 0.237748 0.370278 0.067 Uiso 1 1 calc R U . . .
H34C H 0.384262 0.189624 0.328728 0.067 Uiso 1 1 calc R U . . .
C35 C 0.6734(3) 0.29433(16) 0.31497(11) 0.0275(6) Uani 1 1 d . . . . .
C36 C 0.7346(3) 0.22387(17) 0.31977(12) 0.0281(6) Uani 1 1 d . . . . .
C37 C 0.7236(3) 0.08882(17) 0.33481(12) 0.0281(6) Uani 1 1 d . . . . .
H37 H 0.781589 0.079322 0.308808 0.034 Uiso 1 1 calc R U . . .
C38 C 0.6371(3) 0.03141(17) 0.32666(12) 0.0283(6) Uani 1 1 d . . . . .
C39 C 0.7695(3) 0.08406(17) 0.39169(12) 0.0292(6) Uani 1 1 d . . . . .
H39A H 0.832875 0.116306 0.394713 0.035 Uiso 1 1 calc R U . . .
H39B H 0.790522 0.031952 0.399737 0.035 Uiso 1 1 calc R U . . .
C41 C 0.7087(3) 0.07515(17) 0.50287(12) 0.0290(7) Uani 1 1 d . . . . .
C42 C 0.6789(3) -0.00857(17) 0.50853(13) 0.0292(6) Uani 1 1 d . . . . .
C43 C 0.6454(3) -0.05308(19) 0.46677(13) 0.0328(7) Uani 1 1 d . . . . .
H43 H 0.643537 -0.032774 0.432084 0.039 Uiso 1 1 calc R U . . .
C44 C 0.6143(3) -0.1270(2) 0.47485(16) 0.0396(8) Uani 1 1 d . . . . .
H44 H 0.591591 -0.156470 0.445751 0.048 Uiso 1 1 calc R U . . .
C45 C 0.6165(3) -0.1577(2) 0.52518(16) 0.0389(8) Uani 1 1 d . . . . .
H45 H 0.595632 -0.208131 0.530805 0.047 Uiso 1 1 calc R U . . .
C46 C 0.6493(3) -0.1140(2) 0.56686(15) 0.0386(7) Uani 1 1 d . . . . .
H46 H 0.651928 -0.134662 0.601420 0.046 Uiso 1 1 calc R U . . .
C47 C 0.6787(3) -0.03987(19) 0.55901(13) 0.0339(7) Uani 1 1 d . . . . .
H47 H 0.698950 -0.010152 0.588446 0.041 Uiso 1 1 calc R U . . .
C48 C 0.6354(3) 0.11907(19) 0.54060(13) 0.0343(7) Uani 1 1 d . . . . .
C49 C 0.5264(3) 0.1116(2) 0.53446(15) 0.0411(8) Uani 1 1 d . . . . .
H49 H 0.499204 0.078641 0.508339 0.049 Uiso 1 1 calc R U . . .
C50 C 0.4574(4) 0.1517(3) 0.5660(2) 0.0568(12) Uani 1 1 d . . . . .
H50 H 0.383187 0.146459 0.561489 0.068 Uiso 1 1 calc R U . . .
C51 C 0.4971(5) 0.1994(3) 0.6040(2) 0.0674(16) Uani 1 1 d . . . . .
H51 H 0.450100 0.228086 0.625138 0.081 Uiso 1 1 calc R U . . .
C52 C 0.6027(5) 0.2054(3) 0.6112(2) 0.0668(15) Uani 1 1 d . . . . .
H52 H 0.629031 0.237472 0.638102 0.080 Uiso 1 1 calc R U . . .
C53 C 0.6733(4) 0.1656(2) 0.58011(15) 0.0484(10) Uani 1 1 d . . . . .
H53 H 0.747209 0.170234 0.585856 0.058 Uiso 1 1 calc R U . . .
C54 C 0.8251(3) 0.09273(17) 0.51430(12) 0.0300(6) Uani 1 1 d . . . . .
C55 C 0.8638(3) 0.1649(2) 0.50470(14) 0.0368(7) Uani 1 1 d . . . . .
H55 H 0.821404 0.199712 0.485914 0.044 Uiso 1 1 calc R U . . .
C56 C 0.9631(3) 0.1861(2) 0.52222(15) 0.0422(8) Uani 1 1 d . . . . .
H56 H 0.987862 0.235368 0.515714 0.051 Uiso 1 1 calc R U . . .
C57 C 1.0263(3) 0.1360(2) 0.54903(15) 0.0412(8) Uani 1 1 d . . . . .
H57 H 1.093297 0.151126 0.562275 0.049 Uiso 1 1 calc R U . . .
C58 C 0.9911(3) 0.0635(2) 0.55644(14) 0.0387(8) Uani 1 1 d . . . . .
H58 H 1.035641 0.028200 0.573544 0.046 Uiso 1 1 calc R U . . .
C59 C 0.8916(3) 0.04167(19) 0.53920(13) 0.0324(7) Uani 1 1 d . . . . .
H59 H 0.868801 -0.008407 0.544409 0.039 Uiso 1 1 calc R U . . .
O9 O -0.0178(8) 0.2480(7) 0.2156(7) 0.204(6) Uani 0.8 1 d . . P . .
H9A H -0.083349 0.240527 0.216629 0.306 Uiso 0.8 1 calc R U P . .
C61 C 0.0034(8) 0.3170(5) 0.2334(5) 0.097(3) Uani 0.8 1 d . . P . .
H61A H -0.034802 0.322528 0.267338 0.117 Uiso 0.8 1 calc R U P . .
H61B H -0.029877 0.352358 0.208292 0.117 Uiso 0.8 1 calc R U P . .
C62 C 0.1069(8) 0.3427(7) 0.2420(6) 0.116(4) Uani 0.8 1 d . . P . .
F1 F 0.1136(8) 0.4059(6) 0.2674(5) 0.217(6) Uani 0.8 1 d . . P . .
F2 F 0.1837(6) 0.3040(7) 0.2547(3) 0.189(5) Uani 0.8 1 d . . P . .
F3 F 0.1310(11) 0.3513(8) 0.1856(4) 0.270(8) Uani 0.8 1 d . . P . .
O10 O 0.4416(7) 0.3950(6) 0.7555(4) 0.082(2) Uani 0.5 1 d . . P A 1
H10A H 0.399336 0.359290 0.759867 0.123 Uiso 0.5 1 calc R U P A 1
C71 C 0.5279(13) 0.3709(9) 0.7226(7) 0.095(4) Uani 0.5 1 d . U P A 1
H71A H 0.499458 0.352843 0.688514 0.114 Uiso 0.5 1 calc R U P A 1
H71B H 0.564248 0.328490 0.740018 0.114 Uiso 0.5 1 calc R U P A 1
C72 C 0.6051(17) 0.4304(13) 0.7124(7) 0.088(5) Uani 0.5 1 d . . P A 1
F4 F 0.6320(7) 0.4722(6) 0.7534(4) 0.104(3) Uani 0.5 1 d . . P A 1
F5 F 0.5713(18) 0.4833(14) 0.6808(5) 0.241(14) Uani 0.5 1 d . . P A 1
F6 F 0.6917(10) 0.4056(7) 0.6915(5) 0.132(4) Uani 0.5 1 d . . P A 1
O10A O 0.6495(14) 0.3434(10) 0.7258(7) 0.096(5) Uani 0.3 1 d . . P B 2
H10B H 0.698129 0.323355 0.708250 0.144 Uiso 0.3 1 calc R U P B 2
C71A C 0.582(2) 0.3895(15) 0.6901(11) 0.085(6) Uani 0.3 1 d . U P B 2
H71C H 0.617119 0.391129 0.655117 0.102 Uiso 0.3 1 calc R U P B 2
H71D H 0.514150 0.363030 0.685445 0.102 Uiso 0.3 1 calc R U P B 2
C72A C 0.561(3) 0.4591(16) 0.7042(13) 0.081(7) Uani 0.3 1 d . U P B 2
F4A F 0.631(3) 0.486(3) 0.7183(19) 0.235(18) Uani 0.3 1 d . U P B 2
F5A F 0.5002(15) 0.4949(8) 0.6765(6) 0.095(4) Uani 0.3 1 d . U P B 2
F6A F 0.4776(15) 0.4461(10) 0.7483(6) 0.112(5) Uani 0.3 1 d . U P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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
C20 S1 C1 103.89(15) . . ?
C24 S2 C28 90.74(16) . . ?
C31 S3 C35 91.00(16) . . ?
C39 S4 C41 104.96(15) . . ?
C23 N1 C21 122.5(3) . . ?
C23 N1 H1 118(3) . . ?
C21 N1 H1 118(3) . . ?
C36 N2 C37 122.5(3) . . ?
C36 N2 H2 116(3) . . ?
C37 N2 H2 121(3) . . ?
C22 O1 H1A 109(4) . . ?
C25 O4 C26 117.7(3) . . ?
C33 O5 C34 115.0(3) . . ?
C38 O8 H8 116(4) . . ?
C14 C1 C2 112.4(3) . . ?
C14 C1 C8 109.3(3) . . ?
C2 C1 C8 111.7(3) . . ?
C14 C1 S1 110.2(2) . . ?
C2 C1 S1 109.8(2) . . ?
C8 C1 S1 103.0(2) . . ?
C7 C2 C3 117.7(3) . . ?
C7 C2 C1 122.0(3) . . ?
C3 C2 C1 120.3(3) . . ?
C4 C3 C2 121.0(4) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C5 C4 C3 120.3(4) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 119.6(4) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C5 C6 C7 120.3(4) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
C2 C7 C6 121.1(4) . . ?
C2 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
C13 C8 C9 117.7(3) . . ?
C13 C8 C1 121.6(3) . . ?
C9 C8 C1 120.6(3) . . ?
C10 C9 C8 121.0(4) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C11 C10 C9 120.7(4) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C10 C11 C12 118.5(4) . . ?
C10 C11 H11 120.7 . . ?
C12 C11 H11 120.7 . . ?
C13 C12 C11 120.5(4) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C8 C13 C12 121.4(3) . . ?
C8 C13 H13 119.3 . . ?
C12 C13 H13 119.3 . . ?
C15 C14 C19 118.0(3) . . ?
C15 C14 C1 121.6(3) . . ?
C19 C14 C1 120.0(3) . . ?
C16 C15 C14 120.8(4) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C17 C16 C15 120.3(4) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C16 C17 C18 119.8(3) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C19 C18 C17 119.6(3) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C18 C19 C14 121.5(3) . . ?
C18 C19 H19 119.3 . . ?
C14 C19 H19 119.3 . . ?
C21 C20 S1 109.8(2) . . ?
C21 C20 H20A 109.7 . . ?
S1 C20 H20A 109.7 . . ?
C21 C20 H20B 109.7 . . ?
S1 C20 H20B 109.7 . . ?
H20A C20 H20B 108.2 . . ?
N1 C21 C22 107.5(3) . . ?
N1 C21 C20 114.1(3) . . ?
C22 C21 C20 111.6(2) . . ?
N1 C21 H21 107.8 . . ?
C22 C21 H21 107.8 . . ?
C20 C21 H21 107.8 . . ?
O2 C22 O1 124.7(3) . . ?
O2 C22 C21 123.2(3) . . ?
O1 C22 C21 112.1(3) . . ?
O3 C23 N1 123.3(3) . . ?
O3 C23 C24 121.2(3) . . ?
N1 C23 C24 115.5(3) . . ?
C25 C24 C23 130.3(3) . . ?
C25 C24 S2 113.1(2) . . ?
C23 C24 S2 116.5(2) . . ?
C24 C25 O4 122.1(3) . . ?
C24 C25 C27 113.5(3) . . ?
O4 C25 C27 124.2(3) . . ?
O4 C26 H26A 109.5 . . ?
O4 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
O4 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C32 C27 C28 120.0(3) . . ?
C32 C27 C25 129.5(3) . . ?
C28 C27 C25 110.4(3) . . ?
C29 C28 C27 122.5(3) . . ?
C29 C28 S2 125.3(3) . . ?
C27 C28 S2 112.2(2) . . ?
C28 C29 C30 117.6(3) . . ?
C28 C29 H29 121.2 . . ?
C30 C29 H29 121.2 . . ?
C29 C30 C31 120.4(3) . . ?
C29 C30 C33 129.6(3) . . ?
C31 C30 C33 110.0(3) . . ?
C32 C31 C30 121.8(3) . . ?
C32 C31 S3 126.0(3) . . ?
C30 C31 S3 112.2(2) . . ?
C31 C32 C27 117.7(3) . . ?
C31 C32 H32 121.1 . . ?
C27 C32 H32 121.1 . . ?
C35 C33 O5 121.9(3) . . ?
C35 C33 C30 114.5(3) . . ?
O5 C33 C30 123.6(3) . . ?
O5 C34 H34A 109.5 . . ?
O5 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
O5 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 C36 131.1(3) . . ?
C33 C35 S3 112.3(2) . . ?
C36 C35 S3 116.5(2) . . ?
O6 C36 N2 123.4(3) . . ?
O6 C36 C35 121.0(3) . . ?
N2 C36 C35 115.5(3) . . ?
N2 C37 C38 106.5(3) . . ?
N2 C37 C39 112.3(2) . . ?
C38 C37 C39 111.0(3) . . ?
N2 C37 H37 109.0 . . ?
C38 C37 H37 109.0 . . ?
C39 C37 H37 109.0 . . ?
O7 C38 O8 124.6(3) . . ?
O7 C38 C37 122.4(3) . . ?
O8 C38 C37 113.0(3) . . ?
C37 C39 S4 108.4(2) . . ?
C37 C39 H39A 110.0 . . ?
S4 C39 H39A 110.0 . . ?
C37 C39 H39B 110.0 . . ?
S4 C39 H39B 110.0 . . ?
H39A C39 H39B 108.4 . . ?
C54 C41 C48 110.8(3) . . ?
C54 C41 C42 114.4(3) . . ?
C48 C41 C42 106.8(3) . . ?
C54 C41 S4 110.6(2) . . ?
C48 C41 S4 100.7(2) . . ?
C42 C41 S4 112.6(2) . . ?
C43 C42 C47 117.8(3) . . ?
C43 C42 C41 123.9(3) . . ?
C47 C42 C41 118.2(3) . . ?
C42 C43 C44 121.2(3) . . ?
C42 C43 H43 119.4 . . ?
C44 C43 H43 119.4 . . ?
C45 C44 C43 120.3(3) . . ?
C45 C44 H44 119.8 . . ?
C43 C44 H44 119.8 . . ?
C46 C45 C44 118.9(3) . . ?
C46 C45 H45 120.5 . . ?
C44 C45 H45 120.5 . . ?
C45 C46 C47 120.8(3) . . ?
C45 C46 H46 119.6 . . ?
C47 C46 H46 119.6 . . ?
C46 C47 C42 120.9(3) . . ?
C46 C47 H47 119.5 . . ?
C42 C47 H47 119.5 . . ?
C53 C48 C49 118.6(4) . . ?
C53 C48 C41 122.9(4) . . ?
C49 C48 C41 118.4(3) . . ?
C50 C49 C48 120.7(4) . . ?
C50 C49 H49 119.7 . . ?
C48 C49 H49 119.7 . . ?
C51 C50 C49 119.5(5) . . ?
C51 C50 H50 120.2 . . ?
C49 C50 H50 120.2 . . ?
C52 C51 C50 120.2(4) . . ?
C52 C51 H51 119.9 . . ?
C50 C51 H51 119.9 . . ?
C51 C52 C53 121.2(5) . . ?
C51 C52 H52 119.4 . . ?
C53 C52 H52 119.4 . . ?
C52 C53 C48 119.7(5) . . ?
C52 C53 H53 120.2 . . ?
C48 C53 H53 120.2 . . ?
C59 C54 C55 118.1(3) . . ?
C59 C54 C41 122.1(3) . . ?
C55 C54 C41 119.5(3) . . ?
C56 C55 C54 120.9(4) . . ?
C56 C55 H55 119.5 . . ?
C54 C55 H55 119.5 . . ?
C57 C56 C55 120.4(4) . . ?
C57 C56 H56 119.8 . . ?
C55 C56 H56 119.8 . . ?
C56 C57 C58 119.2(4) . . ?
C56 C57 H57 120.4 . . ?
C58 C57 H57 120.4 . . ?
C57 C58 C59 120.8(4) . . ?
C57 C58 H58 119.6 . . ?
C59 C58 H58 119.6 . . ?
C58 C59 C54 120.4(3) . . ?
C58 C59 H59 119.8 . . ?
C54 C59 H59 119.8 . . ?
C61 O9 H9A 109.5 . . ?
O9 C61 C62 122.6(10) . . ?
O9 C61 H61A 106.7 . . ?
C62 C61 H61A 106.7 . . ?
O9 C61 H61B 106.7 . . ?
C62 C61 H61B 106.7 . . ?
H61A C61 H61B 106.6 . . ?
F2 C62 F1 107.9(14) . . ?
F2 C62 C61 126.2(12) . . ?
F1 C62 C61 114.9(10) . . ?
F2 C62 F3 98.5(11) . . ?
F1 C62 F3 111.9(10) . . ?
C61 C62 F3 94.4(12) . . ?
C71 O10 H10A 109.5 . . ?
O10 C71 C72 113.0(14) . . ?
O10 C71 H71A 109.0 . . ?
C72 C71 H71A 109.0 . . ?
O10 C71 H71B 109.0 . . ?
C72 C71 H71B 109.0 . . ?
H71A C71 H71B 107.8 . . ?
F6 C72 F5 105.9(14) . . ?
F6 C72 F4 107.3(18) . . ?
F5 C72 F4 99(2) . . ?
F6 C72 C71 113(2) . . ?
F5 C72 C71 114(2) . . ?
F4 C72 C71 116.3(13) . . ?
C71A O10A H10B 109.5 . . ?
C72A C71A O10A 118(3) . . ?
C72A C71A H71C 107.7 . . ?
O10A C71A H71C 107.7 . . ?
C72A C71A H71D 107.7 . . ?
O10A C71A H71D 107.7 . . ?
H71C C71A H71D 107.1 . . ?
F4A C72A F5A 118(4) . . ?
F4A C72A C71A 110(5) . . ?
F5A C72A C71A 118(3) . . ?
F4A C72A F6A 113(4) . . ?
F5A C72A F6A 94(2) . . ?
C71A C72A F6A 101(2) . . ?
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 C20 1.821(3) . ?
S1 C1 1.878(3) . ?
S2 C24 1.744(3) . ?
S2 C28 1.746(3) . ?
S3 C31 1.743(3) . ?
S3 C35 1.746(3) . ?
S4 C39 1.820(3) . ?
S4 C41 1.862(3) . ?
N1 C23 1.338(4) . ?
N1 C21 1.448(4) . ?
N1 H1 0.84(3) . ?
N2 C36 1.343(4) . ?
N2 C37 1.450(4) . ?
N2 H2 0.85(2) . ?
O1 C22 1.321(4) . ?
O1 H1A 0.85(3) . ?
O2 C22 1.214(4) . ?
O3 C23 1.234(4) . ?
O4 C25 1.362(4) . ?
O4 C26 1.436(5) . ?
O5 C33 1.371(4) . ?
O5 C34 1.438(4) . ?
O6 C36 1.225(4) . ?
O7 C38 1.218(4) . ?
O8 C38 1.311(4) . ?
O8 H8 0.83(3) . ?
C1 C14 1.538(4) . ?
C1 C2 1.538(5) . ?
C1 C8 1.540(5) . ?
C2 C7 1.389(5) . ?
C2 C3 1.400(5) . ?
C3 C4 1.390(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.378(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.379(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.394(5) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C13 1.383(5) . ?
C8 C9 1.396(5) . ?
C9 C10 1.385(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.383(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.390(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.387(5) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.392(5) . ?
C14 C19 1.395(5) . ?
C15 C16 1.390(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.375(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.392(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.380(5) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.536(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.515(4) . ?
C21 H21 1.0000 . ?
C23 C24 1.483(4) . ?
C24 C25 1.354(5) . ?
C25 C27 1.447(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C32 1.395(5) . ?
C27 C28 1.418(5) . ?
C28 C29 1.378(4) . ?
C29 C30 1.393(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.422(4) . ?
C30 C33 1.438(4) . ?
C31 C32 1.388(4) . ?
C32 H32 0.9500 . ?
C33 C35 1.358(5) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.484(4) . ?
C37 C38 1.514(4) . ?
C37 C39 1.554(4) . ?
C37 H37 1.0000 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C41 C54 1.532(5) . ?
C41 C48 1.545(4) . ?
C41 C42 1.550(4) . ?
C42 C43 1.389(5) . ?
C42 C47 1.394(5) . ?
C43 C44 1.394(5) . ?
C43 H43 0.9500 . ?
C44 C45 1.387(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.377(6) . ?
C45 H45 0.9500 . ?
C46 C47 1.390(5) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C48 C53 1.386(5) . ?
C48 C49 1.394(6) . ?
C49 C50 1.382(6) . ?
C49 H49 0.9500 . ?
C50 C51 1.380(8) . ?
C50 H50 0.9500 . ?
C51 C52 1.352(9) . ?
C51 H51 0.9500 . ?
C52 C53 1.386(6) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C54 C59 1.393(5) . ?
C54 C55 1.401(5) . ?
C55 C56 1.385(6) . ?
C55 H55 0.9500 . ?
C56 C57 1.378(6) . ?
C56 H56 0.9500 . ?
C57 C58 1.384(6) . ?
C57 H57 0.9500 . ?
C58 C59 1.388(5) . ?
C58 H58 0.9500 . ?
C59 H59 0.9500 . ?
O9 C61 1.340(13) . ?
O9 H9A 0.8400 . ?
C61 C62 1.404(15) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 F2 1.235(13) . ?
C62 F1 1.303(17) . ?
C62 F3 1.467(15) . ?
O10 C71 1.437(18) . ?
O10 H10A 0.8400 . ?
C71 C72 1.47(3) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 F6 1.29(2) . ?
C72 F5 1.31(3) . ?
C72 F4 1.32(2) . ?
O10A C71A 1.49(3) . ?
O10A H10B 0.8400 . ?
C71A C72A 1.32(4) . ?
C71A H71C 0.9900 . ?
C71A H71D 0.9900 . ?
C72A F4A 1.07(5) . ?
C72A F5A 1.22(4) . ?
C72A F6A 1.55(4) . ?
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
N1 H1 O4 0.84(3) 2.09(4) 2.771(4) 138(4) . yes
N2 H2 O5 0.85(2) 2.12(3) 2.821(4) 139(4) . yes
O1 H1A O7 0.85(3) 1.79(3) 2.647(3) 179(6) 1_565 yes
O8 H8 O2 0.83(3) 1.84(3) 2.653(3) 166(6) 1_545 yes
O9 H9A O3 0.84 2.01 2.810(10) 159.1 3_545 yes
O10^a H10A^a O3 0.84 2.13 2.905(11) 152.6 2_565 yes
O10^a H10A^a O9 0.84 2.27 2.709(19) 112.6 4_556 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
C20 S1 C1 C14 -56.4(3) . . . . ?
C20 S1 C1 C2 68.0(2) . . . . ?
C20 S1 C1 C8 -173.0(2) . . . . ?
C14 C1 C2 C7 -128.0(3) . . . . ?
C8 C1 C2 C7 -4.7(4) . . . . ?
S1 C1 C2 C7 108.9(3) . . . . ?
C14 C1 C2 C3 51.0(4) . . . . ?
C8 C1 C2 C3 174.3(3) . . . . ?
S1 C1 C2 C3 -72.1(3) . . . . ?
C7 C2 C3 C4 1.0(5) . . . . ?
C1 C2 C3 C4 -178.1(3) . . . . ?
C2 C3 C4 C5 -1.1(6) . . . . ?
C3 C4 C5 C6 0.3(6) . . . . ?
C4 C5 C6 C7 0.6(6) . . . . ?
C3 C2 C7 C6 -0.1(5) . . . . ?
C1 C2 C7 C6 179.0(3) . . . . ?
C5 C6 C7 C2 -0.7(5) . . . . ?
C14 C1 C8 C13 21.3(4) . . . . ?
C2 C1 C8 C13 -103.7(4) . . . . ?
S1 C1 C8 C13 138.5(3) . . . . ?
C14 C1 C8 C9 -160.7(3) . . . . ?
C2 C1 C8 C9 74.3(4) . . . . ?
S1 C1 C8 C9 -43.5(4) . . . . ?
C13 C8 C9 C10 -1.1(6) . . . . ?
C1 C8 C9 C10 -179.2(3) . . . . ?
C8 C9 C10 C11 0.6(6) . . . . ?
C9 C10 C11 C12 0.2(6) . . . . ?
C10 C11 C12 C13 -0.3(6) . . . . ?
C9 C8 C13 C12 1.0(5) . . . . ?
C1 C8 C13 C12 179.1(3) . . . . ?
C11 C12 C13 C8 -0.3(6) . . . . ?
C2 C1 C14 C15 20.8(4) . . . . ?
C8 C1 C14 C15 -103.8(4) . . . . ?
S1 C1 C14 C15 143.7(3) . . . . ?
C2 C1 C14 C19 -167.1(3) . . . . ?
C8 C1 C14 C19 68.3(4) . . . . ?
S1 C1 C14 C19 -44.2(4) . . . . ?
C19 C14 C15 C16 -1.1(6) . . . . ?
C1 C14 C15 C16 171.1(4) . . . . ?
C14 C15 C16 C17 0.4(7) . . . . ?
C15 C16 C17 C18 0.9(7) . . . . ?
C16 C17 C18 C19 -1.5(6) . . . . ?
C17 C18 C19 C14 0.8(6) . . . . ?
C15 C14 C19 C18 0.5(5) . . . . ?
C1 C14 C19 C18 -171.8(3) . . . . ?
C1 S1 C20 C21 150.3(2) . . . . ?
C23 N1 C21 C22 -157.3(3) . . . . ?
C23 N1 C21 C20 78.3(4) . . . . ?
S1 C20 C21 N1 53.2(3) . . . . ?
S1 C20 C21 C22 -69.0(3) . . . . ?
N1 C21 C22 O2 -5.6(4) . . . . ?
C20 C21 C22 O2 120.4(3) . . . . ?
N1 C21 C22 O1 173.6(3) . . . . ?
C20 C21 C22 O1 -60.5(3) . . . . ?
C21 N1 C23 O3 -8.0(5) . . . . ?
C21 N1 C23 C24 171.1(3) . . . . ?
O3 C23 C24 C25 171.1(3) . . . . ?
N1 C23 C24 C25 -8.0(5) . . . . ?
O3 C23 C24 S2 -7.0(4) . . . . ?
N1 C23 C24 S2 173.9(2) . . . . ?
C28 S2 C24 C25 -0.5(3) . . . . ?
C28 S2 C24 C23 177.9(2) . . . . ?
C23 C24 C25 O4 6.5(5) . . . . ?
S2 C24 C25 O4 -175.4(2) . . . . ?
C23 C24 C25 C27 -177.9(3) . . . . ?
S2 C24 C25 C27 0.2(4) . . . . ?
C26 O4 C25 C24 -126.5(3) . . . . ?
C26 O4 C25 C27 58.3(4) . . . . ?
C24 C25 C27 C32 -177.7(3) . . . . ?
O4 C25 C27 C32 -2.2(5) . . . . ?
C24 C25 C27 C28 0.2(4) . . . . ?
O4 C25 C27 C28 175.7(3) . . . . ?
C32 C27 C28 C29 -0.1(5) . . . . ?
C25 C27 C28 C29 -178.2(3) . . . . ?
C32 C27 C28 S2 177.6(2) . . . . ?
C25 C27 C28 S2 -0.6(3) . . . . ?
C24 S2 C28 C29 178.2(3) . . . . ?
C24 S2 C28 C27 0.6(2) . . . . ?
C27 C28 C29 C30 0.7(5) . . . . ?
S2 C28 C29 C30 -176.7(2) . . . . ?
C28 C29 C30 C31 -1.2(4) . . . . ?
C28 C29 C30 C33 177.7(3) . . . . ?
C29 C30 C31 C32 1.1(5) . . . . ?
C33 C30 C31 C32 -177.9(3) . . . . ?
C29 C30 C31 S3 -179.1(2) . . . . ?
C33 C30 C31 S3 1.9(3) . . . . ?
C35 S3 C31 C32 178.0(3) . . . . ?
C35 S3 C31 C30 -1.8(2) . . . . ?
C30 C31 C32 C27 -0.5(5) . . . . ?
S3 C31 C32 C27 179.7(2) . . . . ?
C28 C27 C32 C31 0.0(5) . . . . ?
C25 C27 C32 C31 177.8(3) . . . . ?
C34 O5 C33 C35 116.1(4) . . . . ?
C34 O5 C33 C30 -66.1(4) . . . . ?
C29 C30 C33 C35 -179.9(3) . . . . ?
C31 C30 C33 C35 -0.9(4) . . . . ?
C29 C30 C33 O5 2.2(5) . . . . ?
C31 C30 C33 O5 -178.9(3) . . . . ?
O5 C33 C35 C36 -5.9(5) . . . . ?
C30 C33 C35 C36 176.1(3) . . . . ?
O5 C33 C35 S3 177.5(2) . . . . ?
C30 C33 C35 S3 -0.5(3) . . . . ?
C31 S3 C35 C33 1.3(2) . . . . ?
C31 S3 C35 C36 -175.8(2) . . . . ?
C37 N2 C36 O6 4.2(5) . . . . ?
C37 N2 C36 C35 -172.8(3) . . . . ?
C33 C35 C36 O6 172.3(3) . . . . ?
S3 C35 C36 O6 -11.2(4) . . . . ?
C33 C35 C36 N2 -10.6(5) . . . . ?
S3 C35 C36 N2 165.8(2) . . . . ?
C36 N2 C37 C38 -170.2(3) . . . . ?
C36 N2 C37 C39 68.1(4) . . . . ?
N2 C37 C38 O7 -7.0(4) . . . . ?
C39 C37 C38 O7 115.6(3) . . . . ?
N2 C37 C38 O8 173.8(3) . . . . ?
C39 C37 C38 O8 -63.6(3) . . . . ?
N2 C37 C39 S4 50.8(3) . . . . ?
C38 C37 C39 S4 -68.3(3) . . . . ?
C41 S4 C39 C37 159.5(2) . . . . ?
C39 S4 C41 C54 49.9(2) . . . . ?
C39 S4 C41 C48 167.1(2) . . . . ?
C39 S4 C41 C42 -79.5(3) . . . . ?
C54 C41 C42 C43 -115.4(4) . . . . ?
C48 C41 C42 C43 121.6(4) . . . . ?
S4 C41 C42 C43 12.0(4) . . . . ?
C54 C41 C42 C47 69.2(4) . . . . ?
C48 C41 C42 C47 -53.7(4) . . . . ?
S4 C41 C42 C47 -163.4(3) . . . . ?
C47 C42 C43 C44 -1.2(5) . . . . ?
C41 C42 C43 C44 -176.5(3) . . . . ?
C42 C43 C44 C45 0.0(6) . . . . ?
C43 C44 C45 C46 0.2(6) . . . . ?
C44 C45 C46 C47 0.8(6) . . . . ?
C45 C46 C47 C42 -2.0(6) . . . . ?
C43 C42 C47 C46 2.2(5) . . . . ?
C41 C42 C47 C46 177.8(3) . . . . ?
C54 C41 C48 C53 -2.0(5) . . . . ?
C42 C41 C48 C53 123.2(4) . . . . ?
S4 C41 C48 C53 -119.0(3) . . . . ?
C54 C41 C48 C49 177.8(3) . . . . ?
C42 C41 C48 C49 -56.9(4) . . . . ?
S4 C41 C48 C49 60.8(3) . . . . ?
C53 C48 C49 C50 2.1(6) . . . . ?
C41 C48 C49 C50 -177.7(3) . . . . ?
C48 C49 C50 C51 -0.2(7) . . . . ?
C49 C50 C51 C52 -1.7(8) . . . . ?
C50 C51 C52 C53 1.6(8) . . . . ?
C51 C52 C53 C48 0.4(8) . . . . ?
C49 C48 C53 C52 -2.2(6) . . . . ?
C41 C48 C53 C52 177.6(4) . . . . ?
C48 C41 C54 C59 106.7(3) . . . . ?
C42 C41 C54 C59 -14.0(4) . . . . ?
S4 C41 C54 C59 -142.5(3) . . . . ?
C48 C41 C54 C55 -66.4(4) . . . . ?
C42 C41 C54 C55 172.8(3) . . . . ?
S4 C41 C54 C55 44.4(4) . . . . ?
C59 C54 C55 C56 -3.7(5) . . . . ?
C41 C54 C55 C56 169.7(3) . . . . ?
C54 C55 C56 C57 0.7(6) . . . . ?
C55 C56 C57 C58 2.5(6) . . . . ?
C56 C57 C58 C59 -2.7(6) . . . . ?
C57 C58 C59 C54 -0.4(5) . . . . ?
C55 C54 C59 C58 3.5(5) . . . . ?
C41 C54 C59 C58 -169.7(3) . . . . ?
O9 C61 C62 F2 -30(2) . . . . ?
O9 C61 C62 F1 -169.3(15) . . . . ?
O9 C61 C62 F3 74.1(17) . . . . ?
O10 C71 C72 F6 168.0(15) . . . . ?
O10 C71 C72 F5 -71(2) . . . . ?
O10 C71 C72 F4 43(2) . . . . ?
O10A C71A C72A F4A 44(5) . . . . ?
O10A C71A C72A F5A -175(3) . . . . ?
O10A C71A C72A F6A -75(3) . . . . ?
