#------------------------------------------------------------------------------
#$Date: 2021-09-06 13:05:30 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268622 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/21/1562167.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_1562167
loop_
_publ_author_name
'McNamee, Ryan E.'
'Haugland, Marius M.'
'Nugent, Jeremy'
'Chan, Rachel'
'Christensen, Kirsten E.'
'Anderson, Edward A.'
_publ_section_title
;
 Synthesis of 1,3-disubstituted bicyclo[1.1.0]butanes via directed
 bridgehead functionalization.
;
_journal_issue                   21
_journal_name_full               'Chemical science'
_journal_page_first              7480
_journal_page_last               7485
_journal_paper_doi               10.1039/d1sc01836a
_journal_volume                  12
_journal_year                    2021
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C16 H13 F O2 S'
_chemical_formula_sum            'C16 H13 F O2 S'
_chemical_formula_weight         288.34
_chemical_melting_point          ?
_space_group_IT_number           7
_space_group_name_Hall           'P -2yc'
_space_group_name_H-M_alt        'P 1 c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_creation_date             2020-03-16
_audit_creation_method           'CRYSTALS_ver_14.61_build_7453 '
_audit_update_record
;
2021-03-31 deposited with the CCDC.	2021-04-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.778(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.5201(2)
_cell_length_b                   6.1363(2)
_cell_length_c                   29.1109(7)
_cell_measurement_reflns_used    5640
_cell_measurement_temperature    150
_cell_measurement_theta_max      76.93
_cell_measurement_theta_min      5.87
_cell_volume                     1340.42(7)
_computing_cell_refinement
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_data_reduction
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  'focussing mirrors'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.033
_diffrn_reflns_av_sigmaI/netI    0.0507
_diffrn_reflns_av_unetI/netI     0.050
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            11889
_diffrn_reflns_theta_full        75.569
_diffrn_reflns_theta_max         77.111
_diffrn_reflns_theta_min         3.043
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.245
_exptl_absorpt_correction_T_max  0.89
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_exptl_crystal_colour            clear_pale_colourless
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.18
_refine_diff_density_min         -0.21
_refine_ls_abs_structure_details
; 
 Parsons, Flack & Wagner (2013), 
 758 Friedel Pairs 
;
_refine_ls_abs_structure_Flack   0.008(14)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         3738
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_gt           0.0295
_refine_ls_shift/su_max          0.0003583
_refine_ls_shift/su_mean         0.0000466
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.04P)² + 0.14P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0754
_refine_ls_wR_factor_gt          0.0734
_refine_ls_wR_factor_ref         0.0754
_reflns_limit_h_max              9
_reflns_limit_h_min              -7
_reflns_limit_k_max              7
_reflns_limit_k_min              0
_reflns_limit_l_max              33
_reflns_limit_l_min              -36
_reflns_number_gt                3539
_reflns_number_total             3740
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   2.42
_oxford_diffrn_Wilson_scale      0.02
_oxford_refine_ls_r_factor_ref   0.0318
_oxford_refine_ls_scale          6.76(12)
_oxford_reflns_number_all        3738
_oxford_structure_analysis_title 7305
_cod_data_source_file            d1sc01836a2.cif
_cod_data_source_block           16
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value 'not measured' was changed
to '?' -- the value is undefined or not given.

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 1562166--1562170.cif.
;
_cod_original_sg_symbol_H-M      'P c '
_cod_database_code               1562167
_oxford_refine_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_refine_ls_r_factor_all   0.0318
_oxford_refine_ls_wr_factor_all  0.0754
_oxford_hooft_y                  -0.013(14)
_oxford_bijvoet_difference       0.008(14)
_oxford_refined_flack_x          0.009(19)
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,z+1/2
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
C1 C 0.4982(3) 0.2825(4) 0.71671(10) 0.0353 1.0000 Uani . . . . . .
C2 C 0.4639(4) 0.2545(5) 0.66968(10) 0.0401 1.0000 Uani . . . . . .
C3 C 0.4915(3) 0.4243(5) 0.63962(9) 0.0401 1.0000 Uani . . . . . .
C4 C 0.5554(3) 0.6242(5) 0.65624(9) 0.0392 1.0000 Uani . . . . . .
C5 C 0.5879(3) 0.6553(4) 0.70314(9) 0.0344 1.0000 Uani . . . . . .
C6 C 0.5572(3) 0.4839(4) 0.73297(8) 0.0289 1.0000 Uani . . . . . .
S7 S 0.58059(11) 0.52892(9) 0.79330(4) 0.0287 1.0000 Uani . . . . . .
O8 O 0.4484(3) 0.6862(4) 0.80488(7) 0.0422 1.0000 Uani . . . . . .
O9 O 0.5832(3) 0.3203(3) 0.81603(7) 0.0384 1.0000 Uani . . . . . .
C10 C 0.7868(3) 0.6489(4) 0.80266(9) 0.0321 1.0000 Uani . . . . . .
C11 C 0.8250(4) 0.8824(5) 0.81499(10) 0.0424 1.0000 Uani . . . . . .
C12 C 0.8627(3) 0.7107(4) 0.85070(9) 0.0320 1.0000 Uani . . . . . .
C13 C 0.9569(3) 0.5480(5) 0.82276(9) 0.0374 1.0000 Uani . . . . . .
C14 C 0.7932(3) 0.6890(4) 0.89632(8) 0.0281 1.0000 Uani . . . . . .
C15 C 0.6972(3) 0.8580(4) 0.91513(9) 0.0330 1.0000 Uani . . . . . .
C16 C 0.6386(3) 0.8413(4) 0.9590(1) 0.0365 1.0000 Uani . . . . . .
C17 C 0.6760(3) 0.6535(5) 0.98370(9) 0.0369 1.0000 Uani . . . . . .
C18 C 0.7712(4) 0.4836(5) 0.96675(9) 0.0375 1.0000 Uani . . . . . .
C19 C 0.8305(3) 0.5021(4) 0.92281(9) 0.0324 1.0000 Uani . . . . . .
F20 F 0.6163(2) 0.6350(3) 1.02649(6) 0.0499 1.0000 Uani . . . . . .
C51 C 0.1716(3) 1.0499(4) 0.45243(9) 0.0332 1.0000 Uani . . . . . .
C52 C 0.2067(4) 1.0039(5) 0.40745(10) 0.0400 1.0000 Uani . . . . . .
C53 C 0.2795(3) 0.8055(5) 0.39575(9) 0.0385 1.0000 Uani . . . . . .
C54 C 0.3189(3) 0.6501(5) 0.42955(10) 0.0378 1.0000 Uani . . . . . .
C55 C 0.2867(3) 0.6931(4) 0.47517(9) 0.0332 1.0000 Uani . . . . . .
C56 C 0.2148(3) 0.8929(4) 0.48614(8) 0.0281 1.0000 Uani . . . . . .
S57 S 0.18827(11) 0.95852(9) 0.54450(4) 0.0295 1.0000 Uani . . . . . .
O58 O 0.3373(2) 0.8666(4) 0.57137(7) 0.0411 1.0000 Uani . . . . . .
O59 O 0.1533(3) 1.1887(3) 0.54760(8) 0.0438 1.0000 Uani . . . . . .
C60 C -0.0014(3) 0.8199(4) 0.55849(9) 0.0299 1.0000 Uani . . . . . .
C61 C -0.0119(3) 0.6112(4) 0.58478(9) 0.0336 1.0000 Uani . . . . . .
C62 C -0.0713(3) 0.8168(4) 0.60639(8) 0.0292 1.0000 Uani . . . . . .
C63 C -0.1820(3) 0.9110(5) 0.56648(9) 0.0365 1.0000 Uani . . . . . .
C64 C -0.0078(3) 0.9206(4) 0.65013(8) 0.0265 1.0000 Uani . . . . . .
C65 C 0.1061(3) 0.8088(4) 0.68163(8) 0.0283 1.0000 Uani . . . . . .
C66 C 0.1627(3) 0.9026(4) 0.72339(8) 0.0331 1.0000 Uani . . . . . .
C67 C 0.1017(3) 1.1084(4) 0.73288(9) 0.0352 1.0000 Uani . . . . . .
C68 C -0.0117(4) 1.2235(4) 0.70330(10) 0.0374 1.0000 Uani . . . . . .
C69 C -0.0679(3) 1.1279(4) 0.66140(9) 0.0334 1.0000 Uani . . . . . .
F70 F 0.1589(2) 1.2014(3) 0.77380(7) 0.0496 1.0000 Uani . . . . . .
H11 H 0.4822 0.1682 0.7372 0.0424 1.0000 Uiso R . . . . .
H21 H 0.4252 0.1218 0.6580 0.0484 1.0000 Uiso R . . . . .
H31 H 0.4679 0.4039 0.6083 0.0471 1.0000 Uiso R . . . . .
H41 H 0.5735 0.7361 0.6351 0.0466 1.0000 Uiso R . . . . .
H51 H 0.6295 0.7895 0.7146 0.0410 1.0000 Uiso R . . . . .
H111 H 0.7220 0.9769 0.8178 0.0508 1.0000 Uiso R . . . . .
H112 H 0.9250 0.9568 0.8018 0.0513 1.0000 Uiso R . . . . .
H132 H 0.9575 0.3966 0.8320 0.0451 1.0000 Uiso R . . . . .
H131 H 1.0682 0.5852 0.8093 0.0445 1.0000 Uiso R . . . . .
H151 H 0.6717 0.9835 0.8979 0.0404 1.0000 Uiso R . . . . .
H161 H 0.5746 0.9508 0.9716 0.0442 1.0000 Uiso R . . . . .
H181 H 0.7946 0.3576 0.9847 0.0438 1.0000 Uiso R . . . . .
H191 H 0.8965 0.3899 0.9108 0.0387 1.0000 Uiso R . . . . .
H511 H 0.1227 1.1827 0.4611 0.0394 1.0000 Uiso R . . . . .
H521 H 0.1820 1.1109 0.3847 0.0484 1.0000 Uiso R . . . . .
H531 H 0.3009 0.7785 0.3649 0.0458 1.0000 Uiso R . . . . .
H541 H 0.3674 0.5168 0.4222 0.0453 1.0000 Uiso R . . . . .
H551 H 0.3146 0.5942 0.4981 0.0404 1.0000 Uiso R . . . . .
H611 H 0.1001 0.5407 0.5974 0.0403 1.0000 Uiso R . . . . .
H612 H -0.1006 0.5030 0.5735 0.0404 1.0000 Uiso R . . . . .
H632 H -0.2002 1.0699 0.5644 0.0441 1.0000 Uiso R . . . . .
H631 H -0.2850 0.8291 0.5535 0.0446 1.0000 Uiso R . . . . .
H651 H 0.1472 0.6673 0.6745 0.0340 1.0000 Uiso R . . . . .
H661 H 0.2421 0.8291 0.7441 0.0401 1.0000 Uiso R . . . . .
H681 H -0.0494 1.3624 0.7112 0.0460 1.0000 Uiso R . . . . .
H691 H -0.1462 1.2024 0.6411 0.0408 1.0000 Uiso R . . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0727 0.0534 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
S 0.3331 0.5567 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 . C1 . C6 . 118.8(2) yes
C2 . C1 . H11 . 120.9 no
C6 . C1 . H11 . 120.2 no
C1 . C2 . C3 . 120.3(3) yes
C1 . C2 . H21 . 120.4 no
C3 . C2 . H21 . 119.3 no
C2 . C3 . C4 . 120.4(2) yes
C2 . C3 . H31 . 119.6 no
C4 . C3 . H31 . 120.0 no
C3 . C4 . C5 . 119.9(3) yes
C3 . C4 . H41 . 118.7 no
C5 . C4 . H41 . 121.4 no
C4 . C5 . C6 . 119.0(2) yes
C4 . C5 . H51 . 120.5 no
C6 . C5 . H51 . 120.5 no
C5 . C6 . C1 . 121.5(2) yes
C5 . C6 . S7 . 119.30(19) yes
C1 . C6 . S7 . 119.05(19) yes
C6 . S7 . O8 . 108.10(11) yes
C6 . S7 . O9 . 108.28(11) yes
O8 . S7 . O9 . 118.43(13) yes
C6 . S7 . C10 . 104.64(11) yes
O8 . S7 . C10 . 107.74(12) yes
O9 . S7 . C10 . 108.81(12) yes
S7 . C10 . C11 . 127.1(2) yes
S7 . C10 . C12 . 122.08(17) yes
C11 . C10 . C12 . 59.20(16) yes
S7 . C10 . C13 . 128.28(19) yes
C11 . C10 . C13 . 98.9(2) yes
C12 . C10 . C13 . 59.19(16) yes
C10 . C11 . C12 . 61.16(17) yes
C10 . C11 . H111 . 116.5 no
C12 . C11 . H111 . 118.4 no
C10 . C11 . H112 . 119.4 no
C12 . C11 . H112 . 119.1 no
H111 . C11 . H112 . 113.0 no
C10 . C12 . C11 . 59.64(17) yes
C10 . C12 . C13 . 59.78(16) yes
C11 . C12 . C13 . 99.6(2) yes
C10 . C12 . C14 . 132.4(2) yes
C11 . C12 . C14 . 129.2(2) yes
C13 . C12 . C14 . 130.0(2) yes
C10 . C13 . C12 . 61.03(16) yes
C10 . C13 . H132 . 119.4 no
C12 . C13 . H132 . 119.0 no
C10 . C13 . H131 . 118.6 no
C12 . C13 . H131 . 120.8 no
H132 . C13 . H131 . 110.4 no
C12 . C14 . C15 . 120.8(2) yes
C12 . C14 . C19 . 120.2(2) yes
C15 . C14 . C19 . 118.9(2) yes
C14 . C15 . C16 . 120.8(2) yes
C14 . C15 . H151 . 119.7 no
C16 . C15 . H151 . 119.5 no
C15 . C16 . C17 . 118.5(2) yes
C15 . C16 . H161 . 121.5 no
C17 . C16 . H161 . 120.0 no
C16 . C17 . C18 . 122.7(2) yes
C16 . C17 . F20 . 118.7(2) yes
C18 . C17 . F20 . 118.6(3) yes
C17 . C18 . C19 . 118.4(2) yes
C17 . C18 . H181 . 120.3 no
C19 . C18 . H181 . 121.3 no
C14 . C19 . C18 . 120.7(2) yes
C14 . C19 . H191 . 119.5 no
C18 . C19 . H191 . 119.8 no
C52 . C51 . C56 . 118.3(2) yes
C52 . C51 . H511 . 122.4 no
C56 . C51 . H511 . 119.2 no
C51 . C52 . C53 . 121.0(2) yes
C51 . C52 . H521 . 118.8 no
C53 . C52 . H521 . 120.2 no
C52 . C53 . C54 . 119.9(2) yes
C52 . C53 . H531 . 119.1 no
C54 . C53 . H531 . 121.0 no
C53 . C54 . C55 . 120.3(2) yes
C53 . C54 . H541 . 120.8 no
C55 . C54 . H541 . 118.9 no
C54 . C55 . C56 . 118.9(2) yes
C54 . C55 . H551 . 121.5 no
C56 . C55 . H551 . 119.5 no
C51 . C56 . C55 . 121.6(2) yes
C51 . C56 . S57 . 118.78(19) yes
C55 . C56 . S57 . 119.52(18) yes
C56 . S57 . O58 . 107.42(11) yes
C56 . S57 . O59 . 108.39(12) yes
O58 . S57 . O59 . 119.29(13) yes
C56 . S57 . C60 . 105.11(11) yes
O58 . S57 . C60 . 107.68(12) yes
O59 . S57 . C60 . 108.07(12) yes
S57 . C60 . C61 . 127.78(18) yes
S57 . C60 . C62 . 124.12(17) yes
C61 . C60 . C62 . 59.19(15) yes
S57 . C60 . C63 . 128.41(19) yes
C61 . C60 . C63 . 99.2(2) yes
C62 . C60 . C63 . 59.47(15) yes
C60 . C61 . C62 . 61.27(15) yes
C60 . C61 . H611 . 119.2 no
C62 . C61 . H611 . 118.7 no
C60 . C61 . H612 . 117.7 no
C62 . C61 . H612 . 119.9 no
H611 . C61 . H612 . 111.7 no
C60 . C62 . C61 . 59.55(15) yes
C60 . C62 . C63 . 59.56(15) yes
C61 . C62 . C63 . 99.5(2) yes
C60 . C62 . C64 . 132.3(2) yes
C61 . C62 . C64 . 129.8(2) yes
C63 . C62 . C64 . 129.3(2) yes
C60 . C63 . C62 . 60.97(15) yes
C60 . C63 . H632 . 118.8 no
C62 . C63 . H632 . 119.7 no
C60 . C63 . H631 . 116.8 no
C62 . C63 . H631 . 119.1 no
H632 . C63 . H631 . 112.5 no
C62 . C64 . C65 . 120.4(2) yes
C62 . C64 . C69 . 120.3(2) yes
C65 . C64 . C69 . 119.2(2) yes
C64 . C65 . C66 . 120.8(2) yes
C64 . C65 . H651 . 120.2 no
C66 . C65 . H651 . 119.0 no
C65 . C66 . C67 . 118.0(2) yes
C65 . C66 . H661 . 120.7 no
C67 . C66 . H661 . 121.3 no
C66 . C67 . C68 . 123.3(2) yes
C66 . C67 . F70 . 117.9(2) yes
C68 . C67 . F70 . 118.8(2) yes
C67 . C68 . C69 . 118.3(2) yes
C67 . C68 . H681 . 120.3 no
C69 . C68 . H681 . 121.4 no
C64 . C69 . C68 . 120.3(2) yes
C64 . C69 . H691 . 120.1 no
C68 . C69 . H691 . 119.6 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 . C2 . 1.387(3) yes
C1 . C6 . 1.386(3) yes
C1 . H11 . 0.934 no
C2 . C3 . 1.385(4) yes
C2 . H21 . 0.922 no
C3 . C4 . 1.392(4) yes
C3 . H31 . 0.925 no
C4 . C5 . 1.384(3) yes
C4 . H41 . 0.937 no
C5 . C6 . 1.393(3) yes
C5 . H51 . 0.935 no
C6 . S7 . 1.775(2) yes
S7 . O8 . 1.441(2) yes
S7 . O9 . 1.4404(19) yes
S7 . C10 . 1.722(3) yes
C10 . C11 . 1.501(3) yes
C10 . C12 . 1.524(3) yes
C10 . C13 . 1.505(3) yes
C11 . C12 . 1.494(4) yes
C11 . H111 . 0.975 no
C11 . H112 . 0.980 no
C12 . C13 . 1.496(3) yes
C12 . C14 . 1.465(3) yes
C13 . H132 . 0.966 no
C13 . H131 . 0.974 no
C14 . C15 . 1.396(3) yes
C14 . C19 . 1.400(3) yes
C15 . C16 . 1.383(4) yes
C15 . H151 . 0.933 no
C16 . C17 . 1.377(4) yes
C16 . H161 . 0.917 no
C17 . C18 . 1.375(4) yes
C17 . F20 . 1.356(3) yes
C18 . C19 . 1.387(4) yes
C18 . H181 . 0.944 no
C19 . H191 . 0.930 no
C51 . C52 . 1.382(4) yes
C51 . C56 . 1.398(3) yes
C51 . H511 . 0.935 no
C52 . C53 . 1.387(4) yes
C52 . H521 . 0.942 no
C53 . C54 . 1.388(4) yes
C53 . H531 . 0.936 no
C54 . C55 . 1.391(3) yes
C54 . H541 . 0.926 no
C55 . C56 . 1.385(3) yes
C55 . H551 . 0.916 no
C56 . S57 . 1.770(2) yes
S57 . O58 . 1.4391(19) yes
S57 . O59 . 1.4405(19) yes
S57 . C60 . 1.732(3) yes
C60 . C61 . 1.497(3) yes
C60 . C62 . 1.522(3) yes
C60 . C63 . 1.501(3) yes
C61 . C62 . 1.491(3) yes
C61 . H611 . 0.996 no
C61 . H612 . 0.982 no
C62 . C63 . 1.500(3) yes
C62 . C64 . 1.475(3) yes
C63 . H632 . 0.985 no
C63 . H631 . 0.978 no
C64 . C65 . 1.393(3) yes
C64 . C69 . 1.396(3) yes
C65 . C66 . 1.387(3) yes
C65 . H651 . 0.949 no
C66 . C67 . 1.377(4) yes
C66 . H661 . 0.936 no
C67 . C68 . 1.368(4) yes
C67 . F70 . 1.365(3) yes
C68 . C69 . 1.394(4) yes
C68 . H681 . 0.932 no
C69 . H691 . 0.927 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C11 . H111 . O9 1_565 152 0.98 2.35 3.246(4) yes
C66 . H661 . O8 . 172 0.94 2.44 3.367(4) yes
loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
3 1 33 x .
0 7 15 x .
