#------------------------------------------------------------------------------
#$Date: 2023-04-04 12:54:32 +0300 (Tue, 04 Apr 2023) $
#$Revision: 282283 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/84/1568422.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_1568422
loop_
_publ_author_name
'Nilova, Aleksandra'
'Mannchen, Michael D.'
'Noel, Abdias N.'
'Semenova, Evgeniya'
'Grenning, Alexander J.'
_publ_section_title
;
 Vicinal stereocenters via asymmetric allylic alkylation and Cope
 rearrangement: a straightforward route to functionally and
 stereochemically rich heterocycles.
;
_journal_issue                   10
_journal_name_full               'Chemical science'
_journal_page_first              2755
_journal_page_last               2762
_journal_paper_doi               10.1039/d2sc07021a
_journal_volume                  14
_journal_year                    2023
_chemical_absolute_configuration ad
_chemical_formula_sum            'C27 H24 F3 N3 O2 S'
_chemical_formula_weight         511.55
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc2cmsjb
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-07-30 deposited with the CCDC.	2023-02-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.4828(3)
_cell_length_b                   18.3087(7)
_cell_length_c                   18.4701(7)
_cell_measurement_reflns_used    9942
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.60
_cell_measurement_theta_min      2.21
_cell_volume                     2530.41(17)
_computing_cell_refinement       'Bruker APEX3 (Bruker, 2019)'
_computing_data_collection       'Bruker APEX3 (Bruker, 2019)'
_computing_data_reduction        'Bruker Apex3 SAINT (Bruker, 2019)'
_computing_molecular_graphics    'XP in SHELXTL-plus, Bruker 2019'
_computing_publication_material  'SHELXL2015, Sheldrick, G. M. 2019'
_computing_structure_refinement  'SHELXL2015, Sheldrick G. M. 2019'
_computing_structure_solution    'SHELXL2015, Sheldrick G. M. 2019'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measurement_device_type  'D8 Venture with PHOTON III'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_av_unetI/netI     0.0235
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.934
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            43297
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.911
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.461
_diffrn_reflns_theta_min         2.205
_diffrn_source                   'micro source 3.0'
_exptl_absorpt_coefficient_mu    0.180
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Sheldrick, G. M., sadabs (2015). Acta Cryst. C71, 3-8.'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_description       needle
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.352
_exptl_crystal_size_mid          0.198
_exptl_crystal_size_min          0.128
_exptl_transmission_factor_max   0.7464
_exptl_transmission_factor_min   0.6706
_refine_diff_density_max         0.303
_refine_diff_density_min         -0.146
_refine_diff_density_rms         0.035
_refine_ls_abs_structure_details
; 
 Flack x determined using 2685 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   -0.004(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     393
_refine_ls_number_reflns         8307
_refine_ls_number_restraints     804
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0370
_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)+(0.0616P)²+0.1908P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1009
_refine_ls_wR_factor_ref         0.1096
_reflns_Friedel_coverage         0.747
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.882
_reflns_number_gt                6880
_reflns_number_total             8307
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc07021a2.cif
_cod_data_source_block           hkl_a
_cod_depositor_comments
'Adding full bibliography for 1568422--1568423.cif.'
_cod_database_code               1568422
_publcif_datablock.id            {e007c1c8-273a-4d2f-a8c1-4d929db8c2cb}
_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   0.977
_publcif_funding_html
;
;
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
F1 F 0.782(3) 0.3303(13) 0.1471(11) 0.076(2) Uani 0.55 1 d D U P A 1
F2 F 0.451(3) 0.2854(7) 0.1204(9) 0.127(5) Uani 0.55 1 d D U P B 1
F3 F 0.1654(16) 0.3547(10) 0.1837(10) 0.118(5) Uani 0.55 1 d D U P C 1
F1' F 0.776(4) 0.3199(15) 0.1596(14) 0.093(5) Uani 0.45 1 d D U P A 2
F2' F 0.437(2) 0.2810(6) 0.1273(9) 0.084(3) Uani 0.45 1 d D U P B 2
F3' F 0.1676(19) 0.3702(12) 0.1663(12) 0.098(4) Uani 0.45 1 d D U P C 2
N1 N 0.42429(19) 0.50552(8) 0.44237(8) 0.0388(3) Uani 1 1 d D U . . .
C1 C 0.5034(3) 0.55357(10) 0.49832(11) 0.0441(4) Uani 1 1 d . U . . .
H1A H 0.411461 0.571294 0.533490 0.053 Uiso 1 1 calc R U . . .
C2 C 0.5871(3) 0.61641(9) 0.45584(12) 0.0459(4) Uani 1 1 d . U . . .
H2A H 0.492271 0.643570 0.429917 0.055 Uiso 1 1 calc R U . . .
H2B H 0.646139 0.650544 0.489843 0.055 Uiso 1 1 calc R U . . .
C3 C 0.7217(2) 0.58861(9) 0.40230(10) 0.0379(3) Uani 1 1 d . U . . .
C4 C 0.6792(2) 0.51895(8) 0.36152(9) 0.0356(3) Uani 1 1 d . U . . .
H4A H 0.794074 0.495754 0.346172 0.043 Uiso 1 1 calc R U . . .
C5 C 0.5800(2) 0.46571(9) 0.41265(9) 0.0356(3) Uani 1 1 d . U . . .
H5A H 0.541472 0.420690 0.386260 0.043 Uiso 1 1 calc R U . . .
C6 C 0.6923(2) 0.44632(10) 0.47983(10) 0.0409(4) Uani 1 1 d . U . . .
H6A H 0.659899 0.397378 0.498473 0.049 Uiso 1 1 calc R U . . .
H6B H 0.821416 0.446858 0.468188 0.049 Uiso 1 1 calc R U . . .
C7 C 0.6465(3) 0.50597(11) 0.53553(11) 0.0470(4) Uani 1 1 d . U . . .
H7A H 0.753600 0.535345 0.547482 0.056 Uiso 1 1 calc R U . . .
H7B H 0.599057 0.484061 0.580607 0.056 Uiso 1 1 calc R U . . .
C8 C 0.8753(3) 0.62551(11) 0.39148(12) 0.0456(4) Uani 1 1 d . U . . .
C9 C 0.927(3) 0.6832(7) 0.4289(12) 0.061(3) Uani 0.5 1 d D U P D 1
N2 N 0.973(2) 0.7371(8) 0.4522(11) 0.097(5) Uani 0.5 1 d D U P D 1
C10 C 1.003(2) 0.5972(12) 0.3322(11) 0.050(3) Uani 0.5 1 d D U P D 1
N3 N 1.101(3) 0.5790(12) 0.2885(11) 0.070(4) Uani 0.5 1 d D U P D 1
C9' C 0.905(2) 0.6991(6) 0.4298(10) 0.0489(19) Uani 0.5 1 d D U P D 2
N2' N 0.930(2) 0.7512(7) 0.4617(9) 0.071(2) Uani 0.5 1 d D U P D 2
C10' C 1.006(3) 0.6087(13) 0.3453(11) 0.047(2) Uani 0.5 1 d D U P D 2
N3' N 1.115(3) 0.5954(12) 0.3044(11) 0.066(3) Uani 0.5 1 d D U P D 2
C11 C 0.5647(2) 0.53511(10) 0.29218(10) 0.0397(3) Uani 1 1 d . U . . .
H11A H 0.445133 0.553031 0.308550 0.048 Uiso 1 1 calc R U . E 1
C12 C 0.53494(17) 0.46650(6) 0.24796(7) 0.0419(4) Uani 1 1 d G U . . .
C13 C 0.36077(14) 0.44500(9) 0.23277(9) 0.0580(5) Uani 1 1 d G U . . .
H13A H 0.263027 0.472281 0.251388 0.070 Uiso 1 1 calc R U . . .
C14 C 0.32960(17) 0.38360(10) 0.19035(10) 0.0739(8) Uani 1 1 d DG U . . .
C15 C 0.4726(2) 0.34369(8) 0.16312(9) 0.0704(7) Uani 1 1 d DG U . . .
C16 C 0.6468(2) 0.36518(8) 0.17830(9) 0.0603(6) Uani 1 1 d DG U . . .
C17 C 0.67795(14) 0.42659(8) 0.22072(8) 0.0501(4) Uani 1 1 d G U . . .
H17A H 0.796989 0.441274 0.231103 0.060 Uiso 1 1 calc R U . . .
C18 C 0.6455(3) 0.59331(11) 0.24422(11) 0.0481(4) Uani 1 1 d . U . F 1
H18A H 0.749861 0.580981 0.217619 0.058 Uiso 1 1 calc R U . F 1
C19 C 0.5821(4) 0.65924(13) 0.23674(15) 0.0609(6) Uani 1 1 d . U . F 1
H19A H 0.482649 0.672662 0.265831 0.073 Uiso 1 1 calc R U . F 1
C20 C 0.6549(5) 0.71539(17) 0.1855(2) 0.0856(10) Uani 1 1 d . U . F 1
H20A H 0.556535 0.737076 0.157839 0.128 Uiso 1 1 calc R U . F 1
H20B H 0.739417 0.692128 0.152131 0.128 Uiso 1 1 calc R U . F 1
H20C H 0.716449 0.753643 0.212979 0.128 Uiso 1 1 calc R U . F 1
C21 C 0.27154(17) 0.38933(5) 0.51443(5) 0.0384(3) Uani 1 1 d G U . . .
C22 C 0.2673(2) 0.39838(5) 0.58914(6) 0.0487(4) Uani 1 1 d G U . G .
H22A H 0.239972 0.444802 0.609267 0.058 Uiso 1 1 calc R U . . .
C23 C 0.3030(2) 0.33949(7) 0.63438(5) 0.0543(5) Uani 1 1 d G U . G .
H23A H 0.300117 0.345676 0.685436 0.065 Uiso 1 1 calc R U . . .
C24 C 0.3430(2) 0.27157(6) 0.60493(7) 0.0481(4) Uani 1 1 d G U . G .
C25 C 0.3472(2) 0.26253(5) 0.53023(7) 0.0510(5) Uani 1 1 d G U . G .
H25A H 0.374571 0.216101 0.510095 0.061 Uiso 1 1 calc R U . . .
C26 C 0.3115(2) 0.32141(6) 0.48498(5) 0.0483(4) Uani 1 1 d G U . G .
H26A H 0.314427 0.315226 0.433924 0.058 Uiso 1 1 calc R U . . .
C27 C 0.3764(4) 0.20628(15) 0.65415(18) 0.0717(7) Uani 1 1 d . U . . .
H27A H 0.472429 0.176174 0.633829 0.108 Uiso 1 1 calc R U . G .
H27B H 0.267034 0.177110 0.657959 0.108 Uiso 1 1 calc R U . . .
H27C H 0.411413 0.223516 0.702342 0.108 Uiso 1 1 calc R U . . .
S3 S 0.2370(5) 0.4599(2) 0.4552(2) 0.0583(11) Uani 0.5 1 d D U P G 1
O1 O 0.1212(11) 0.5119(6) 0.4869(8) 0.069(3) Uani 0.5 1 d D U P G 1
O2 O 0.194(2) 0.4263(8) 0.3876(7) 0.076(3) Uani 0.5 1 d D U P G 1
S3' S 0.2325(5) 0.4672(2) 0.45722(18) 0.0370(6) Uani 0.5 1 d D U P G 2
O1' O 0.1247(15) 0.5180(5) 0.4998(8) 0.058(2) Uani 0.5 1 d D U P G 2
O2' O 0.1704(17) 0.4400(7) 0.3890(5) 0.0472(13) Uani 0.5 1 d D U P G 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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C5 N1 C1 103.71(13) . . ?
C5 N1 S3' 123.15(17) . . ?
C1 N1 S3' 119.53(16) . . ?
C5 N1 S3 118.22(19) . . ?
C1 N1 S3 122.70(19) . . ?
N1 C1 C2 104.66(15) . . ?
N1 C1 C7 104.64(15) . . ?
C2 C1 C7 111.69(16) . . ?
N1 C1 H1A 111.8 . . ?
C2 C1 H1A 111.8 . . ?
C7 C1 H1A 111.8 . . ?
C3 C2 C1 111.01(15) . . ?
C3 C2 H2A 109.4 . . ?
C1 C2 H2A 109.4 . . ?
C3 C2 H2B 109.4 . . ?
C1 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
C8 C3 C2 119.99(17) . . ?
C8 C3 C4 121.82(18) . . ?
C2 C3 C4 118.18(15) . . ?
C3 C4 C5 109.13(14) . . ?
C3 C4 C11 111.21(13) . . ?
C5 C4 C11 110.81(14) . . ?
C3 C4 H4A 108.5 . . ?
C5 C4 H4A 108.5 . . ?
C11 C4 H4A 108.5 . . ?
N1 C5 C6 104.14(14) . . ?
N1 C5 C4 107.09(13) . . ?
C6 C5 C4 112.04(13) . . ?
N1 C5 H5A 111.1 . . ?
C6 C5 H5A 111.1 . . ?
C4 C5 H5A 111.1 . . ?
C7 C6 C5 104.69(14) . . ?
C7 C6 H6A 110.8 . . ?
C5 C6 H6A 110.8 . . ?
C7 C6 H6B 110.8 . . ?
C5 C6 H6B 110.8 . . ?
H6A C6 H6B 108.9 . . ?
C6 C7 C1 104.93(15) . . ?
C6 C7 H7A 110.8 . . ?
C1 C7 H7A 110.8 . . ?
C6 C7 H7B 110.8 . . ?
C1 C7 H7B 110.8 . . ?
H7A C7 H7B 108.8 . . ?
C9 C8 C3 125.0(11) . . ?
C10' C8 C3 127.2(9) . . ?
C10' C8 C9' 113.0(12) . . ?
C3 C8 C9' 119.6(8) . . ?
C9 C8 C10 117.2(13) . . ?
C3 C8 C10 117.8(8) . . ?
N2 C9 C8 171(2) . . ?
N3 C10 C8 177(2) . . ?
N2' C9' C8 176.0(17) . . ?
N3' C10' C8 178(3) . . ?
C18 C11 C12 109.11(15) . . ?
C18 C11 C4 113.15(15) . . ?
C12 C11 C4 111.36(13) . . ?
C18 C11 H11A 107.7 . . ?
C12 C11 H11A 107.7 . . ?
C4 C11 H11A 107.7 . . ?
C13 C12 C17 120.0 . . ?
C13 C12 C11 118.79(10) . . ?
C17 C12 C11 121.18(10) . . ?
C12 C13 C14 120.0 . . ?
C12 C13 H13A 120.0 . . ?
C14 C13 H13A 120.0 . . ?
F3' C14 C15 119.3(12) . . ?
F3 C14 C15 117.7(9) . . ?
F3' C14 C13 119.8(11) . . ?
F3 C14 C13 121.5(9) . . ?
C15 C14 C13 120.0 . . ?
F2 C15 C16 117.2(8) . . ?
F2' C15 C16 121.5(7) . . ?
F2 C15 C14 122.7(8) . . ?
F2' C15 C14 118.3(7) . . ?
C16 C15 C14 120.0 . . ?
F1' C16 C15 117.3(17) . . ?
F1 C16 C15 119.3(14) . . ?
F1' C16 C17 122.1(17) . . ?
F1 C16 C17 120.4(14) . . ?
C15 C16 C17 120.0 . . ?
C16 C17 C12 120.0 . . ?
C16 C17 H17A 120.0 . . ?
C12 C17 H17A 120.0 . . ?
C19 C18 C11 124.7(2) . . ?
C19 C18 H18A 117.7 . . ?
C11 C18 H18A 117.7 . . ?
C18 C19 C20 124.7(3) . . ?
C18 C19 H19A 117.7 . . ?
C20 C19 H19A 117.7 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C26 120.0 . . ?
C22 C21 S3 122.74(16) . . ?
C26 C21 S3 117.22(16) . . ?
C22 C21 S3' 119.01(12) . . ?
C26 C21 S3' 120.95(12) . . ?
C21 C22 C23 120.0 . . ?
C21 C22 H22A 120.0 . . ?
C23 C22 H22A 120.0 . . ?
C24 C23 C22 120.0 . . ?
C24 C23 H23A 120.0 . . ?
C22 C23 H23A 120.0 . . ?
C23 C24 C25 120.0 . . ?
C23 C24 C27 120.27(15) . . ?
C25 C24 C27 119.70(15) . . ?
C24 C25 C26 120.0 . . ?
C24 C25 H25A 120.0 . . ?
C26 C25 H25A 120.0 . . ?
C25 C26 C21 120.0 . . ?
C25 C26 H26A 120.0 . . ?
C21 C26 H26A 120.0 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O1 S3 O2 120.7(8) . . ?
O1 S3 N1 103.8(5) . . ?
O2 S3 N1 106.6(7) . . ?
O1 S3 C21 109.7(6) . . ?
O2 S3 C21 105.6(6) . . ?
N1 S3 C21 110.2(3) . . ?
O2' S3' O1' 121.1(8) . . ?
O2' S3' N1 106.8(6) . . ?
O1' S3' N1 107.8(5) . . ?
O2' S3' C21 107.1(5) . . ?
O1' S3' C21 106.1(6) . . ?
N1 S3' C21 107.4(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
F1 C16 1.325(11) . ?
F2 C15 1.337(9) . ?
F3 C14 1.344(10) . ?
F1' C16 1.322(14) . ?
F2' C15 1.350(10) . ?
F3' C14 1.314(11) . ?
N1 C5 1.480(2) . ?
N1 C1 1.481(2) . ?
N1 S3' 1.621(4) . ?
N1 S3 1.649(4) . ?
C1 C2 1.527(3) . ?
C1 C7 1.543(3) . ?
C1 H1A 1.0000 . ?
C2 C3 1.500(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C8 1.348(3) . ?
C3 C4 1.515(2) . ?
C4 C5 1.547(2) . ?
C4 C11 1.569(2) . ?
C4 H4A 1.0000 . ?
C5 C6 1.540(2) . ?
C5 H5A 1.0000 . ?
C6 C7 1.539(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.321(15) . ?
C8 C10' 1.333(17) . ?
C8 C9' 1.537(11) . ?
C8 C10 1.545(14) . ?
C9 N2 1.131(12) . ?
C10 N3 1.137(12) . ?
C9' N2' 1.137(11) . ?
C10' N3' 1.140(13) . ?
C11 C18 1.512(3) . ?
C11 C12 1.515(2) . ?
C11 H11A 1.0000 . ?
C12 C13 1.3900 . ?
C12 C17 1.3900 . ?
C13 C14 1.3900 . ?
C13 H13A 0.9500 . ?
C14 C15 1.3900 . ?
C15 C16 1.3900 . ?
C16 C17 1.3900 . ?
C17 H17A 0.9500 . ?
C18 C19 1.304(3) . ?
C18 H18A 0.9500 . ?
C19 C20 1.500(3) . ?
C19 H19A 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.3900 . ?
C21 C26 1.3900 . ?
C21 S3 1.712(5) . ?
C21 S3' 1.799(4) . ?
C22 C23 1.3900 . ?
C22 H22A 0.9500 . ?
C23 C24 1.3900 . ?
C23 H23A 0.9500 . ?
C24 C25 1.3900 . ?
C24 C27 1.523(2) . ?
C25 C26 1.3900 . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
S3 O1 1.415(9) . ?
S3 O2 1.429(11) . ?
S3' O2' 1.432(10) . ?
S3' O1' 1.461(9) . ?
loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max
loop_
_publcif_info_exptl_table_header_item
?
