# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cu_mu568_vesely
_database_code_depnum_ccdc_archive 'CCDC 1575684'
_audit_update_record             
;
2017-09-20 deposited with the CCDC.
2017-10-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H26 F N3 O7 S'
_chemical_formula_sum            'C27 H26 F N3 O7 S'
_chemical_formula_weight         555.57
_chemical_compound_source        'synthesized by the authors'

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'
F F 0.0727 0.0534 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 2'
_space_group_name_Hall           'C 2y'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   27.2206(7)
_cell_length_b                   8.3665(2)
_cell_length_c                   13.1113(3)
_cell_angle_alpha                90
_cell_angle_beta                 114.0330(10)
_cell_angle_gamma                90
_cell_volume                     2727.13(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9946
_cell_measurement_theta_min      3.9473
_cell_measurement_theta_max      77.3279

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_F_000             1160
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.294
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.091
_exptl_absorpt_coefficient_mu    1.549
_shelx_estimated_absorpt_T_min   0.659
_shelx_estimated_absorpt_T_max   0.872
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.77
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_process_details   
;
SADABS-2014/5 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  'Helios Cu  multilayer optic'
_diffrn_source                   'I\mS  micro-focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            46990
_diffrn_reflns_av_unetI/netI     0.0180
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.556
_diffrn_reflns_theta_max         77.474
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5761
_reflns_number_gt                5691
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.854
_reflns_Friedel_fraction_max     0.983
_reflns_Friedel_fraction_full    0.996

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker Instrument Service vV6.2.1'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0384P)²+1.1845P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_extinction_coef       0.00161(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 2582 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.002(7)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         5761
_refine_ls_number_parameters     356
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0262
_refine_ls_R_factor_gt           0.0258
_refine_ls_wR_factor_ref         0.0677
_refine_ls_wR_factor_gt          0.0674
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
C1 C 0.61070(7) 0.4497(2) 0.60942(14) 0.0196(3) Uani 1 1 d . . . . .
C2 C 0.65505(7) 0.5072(2) 0.56939(14) 0.0179(3) Uani 1 1 d . . . . .
C3 C 0.63824(7) 0.6794(2) 0.53781(14) 0.0186(3) Uani 1 1 d . . . . .
C4 C 0.65529(7) 0.7902(2) 0.48114(15) 0.0245(4) Uani 1 1 d . . . . .
H4 H 0.682536 0.764335 0.456129 0.029 Uiso 1 1 calc R U . . .
C5 C 0.63139(8) 0.9412(3) 0.46159(17) 0.0292(4) Uani 1 1 d . . . . .
H5 H 0.642371 1.019119 0.422465 0.035 Uiso 1 1 calc R U . . .
C6 C 0.59180(8) 0.9787(2) 0.49866(18) 0.0289(4) Uani 1 1 d . . . . .
H6 H 0.576359 1.082536 0.485160 0.035 Uiso 1 1 calc R U . . .
C7 C 0.57421(7) 0.8672(2) 0.55531(15) 0.0235(4) Uani 1 1 d . . . . .
H7 H 0.547376 0.893308 0.581442 0.028 Uiso 1 1 calc R U . . .
C8 C 0.59733(7) 0.7171(2) 0.57199(14) 0.0189(3) Uani 1 1 d . . . . .
C9 C 0.53894(7) 0.5736(2) 0.65276(15) 0.0218(4) Uani 1 1 d . . . . .
H9A H 0.527622 0.460941 0.651847 0.026 Uiso 1 1 calc R U . . .
H9B H 0.507868 0.634195 0.599390 0.026 Uiso 1 1 calc R U . . .
C10 C 0.55460(7) 0.6414(2) 0.76865(15) 0.0211(3) Uani 1 1 d . . . . .
C11 C 0.60258(8) 0.5953(3) 0.85544(16) 0.0287(4) Uani 1 1 d . . . . .
H11 H 0.625627 0.521376 0.841520 0.034 Uiso 1 1 calc R U . . .
C12 C 0.61701(9) 0.6565(3) 0.96211(17) 0.0357(5) Uani 1 1 d . . . . .
H12 H 0.650020 0.625447 1.020646 0.043 Uiso 1 1 calc R U . . .
C13 C 0.58357(10) 0.7622(3) 0.98319(17) 0.0364(5) Uani 1 1 d . . . . .
H13 H 0.593439 0.803890 1.056269 0.044 Uiso 1 1 calc R U . . .
C14 C 0.53557(10) 0.8076(3) 0.89792(18) 0.0381(5) Uani 1 1 d . . . . .
H14 H 0.512315 0.879850 0.912591 0.046 Uiso 1 1 calc R U . . .
C15 C 0.52124(9) 0.7474(3) 0.79043(17) 0.0305(4) Uani 1 1 d . . . . .
H15 H 0.488369 0.779613 0.731919 0.037 Uiso 1 1 calc R U . . .
C16 C 0.70925(7) 0.5061(2) 0.67411(14) 0.0207(4) Uani 1 1 d . . . . .
C17 C 0.61054(7) 0.3918(2) 0.38778(14) 0.0199(3) Uani 1 1 d . . . . .
C18 C 0.71715(8) 0.2276(3) 0.81235(15) 0.0260(4) Uani 1 1 d . . . . .
C19 C 0.68604(9) 0.0916(3) 0.77229(18) 0.0359(5) Uani 1 1 d . . . . .
H19 H 0.680809 0.047711 0.701782 0.043 Uiso 1 1 calc R U . . .
C20 C 0.66272(11) 0.0212(3) 0.8378(2) 0.0451(6) Uani 1 1 d . . . . .
H20 H 0.641486 -0.072468 0.812262 0.054 Uiso 1 1 calc R U . . .
C21 C 0.67026(10) 0.0866(3) 0.9397(2) 0.0423(5) Uani 1 1 d . . . . .
H21 H 0.653506 0.038928 0.983120 0.051 Uiso 1 1 calc R U . . .
C22 C 0.70199(10) 0.2210(3) 0.97928(19) 0.0395(5) Uani 1 1 d . . . . .
H22 H 0.707227 0.264387 1.049920 0.047 Uiso 1 1 calc R U . . .
C23 C 0.72612(9) 0.2922(3) 0.91608(16) 0.0311(4) Uani 1 1 d . . . . .
H23 H 0.748387 0.383627 0.943105 0.037 Uiso 1 1 calc R U . . .
C24 C 0.57587(8) 0.2747(2) 0.20150(15) 0.0277(4) Uani 1 1 d . . . . .
C25 C 0.59880(12) 0.1446(4) 0.1538(2) 0.0566(8) Uani 1 1 d . . . . .
H25A H 0.633667 0.179013 0.156135 0.085 Uiso 1 1 calc R U . . .
H25B H 0.574052 0.123614 0.076226 0.085 Uiso 1 1 calc R U . . .
H25C H 0.603556 0.046883 0.197976 0.085 Uiso 1 1 calc R U . . .
C26 C 0.52235(10) 0.2225(4) 0.2000(2) 0.0455(6) Uani 1 1 d . . . . .
H26A H 0.527835 0.130787 0.249934 0.068 Uiso 1 1 calc R U . . .
H26B H 0.498105 0.192113 0.123857 0.068 Uiso 1 1 calc R U . . .
H26C H 0.506444 0.310900 0.225261 0.068 Uiso 1 1 calc R U . . .
C27 C 0.57203(12) 0.4329(4) 0.1442(2) 0.0481(6) Uani 1 1 d . . . . .
H27A H 0.556262 0.512475 0.176795 0.072 Uiso 1 1 calc R U . . .
H27B H 0.549265 0.421495 0.064335 0.072 Uiso 1 1 calc R U . . .
H27C H 0.608067 0.467671 0.154030 0.072 Uiso 1 1 calc R U . . .
F1 F 0.70166(4) 0.57409(14) 0.76043(9) 0.0245(2) Uani 1 1 d . . . . .
N1 N 0.58310(6) 0.58082(19) 0.61666(12) 0.0189(3) Uani 1 1 d . . . . .
N2 N 0.65707(6) 0.4079(2) 0.48144(12) 0.0211(3) Uani 1 1 d . . . . .
H2 H 0.685589 0.343630 0.497776 0.025 Uiso 1 1 d R U . . .
N3 N 0.74998(6) 0.6113(2) 0.65288(14) 0.0273(4) Uani 1 1 d . . . . .
O1 O 0.60431(5) 0.31305(18) 0.63135(11) 0.0266(3) Uani 1 1 d . . . . .
O2 O 0.56979(5) 0.46323(19) 0.37442(12) 0.0297(3) Uani 1 1 d . . . . .
O3 O 0.61730(5) 0.28772(16) 0.31713(10) 0.0247(3) Uani 1 1 d . . . . .
O4 O 0.76361(6) 0.5612(2) 0.58111(12) 0.0355(4) Uani 1 1 d . . . . .
O5 O 0.76456(6) 0.7341(2) 0.70662(14) 0.0387(4) Uani 1 1 d . . . . .
O6 O 0.79957(5) 0.3755(2) 0.80540(12) 0.0338(3) Uani 1 1 d . . . . .
O7 O 0.74248(7) 0.2154(2) 0.63975(12) 0.0353(3) Uani 1 1 d . . . . .
S1 S 0.74799(2) 0.31548(6) 0.73193(3) 0.02497(11) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
C1 O1 1.209(2) . ?
C1 N1 1.355(2) . ?
C1 C2 1.575(2) . ?
C2 N2 1.440(2) . ?
C2 C3 1.517(2) . ?
C2 C16 1.553(2) . ?
C3 C4 1.381(3) . ?
C3 C8 1.395(2) . ?
C4 C5 1.396(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.386(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.393(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.381(3) . ?
C7 H7 0.9500 . ?
C8 N1 1.406(2) . ?
C9 N1 1.462(2) . ?
C9 C10 1.511(2) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C15 1.380(3) . ?
C10 C11 1.393(3) . ?
C11 C12 1.388(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.375(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.383(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.394(3) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 F1 1.355(2) . ?
C16 N3 1.527(2) . ?
C16 S1 1.8921(19) . ?
C17 O2 1.208(2) . ?
C17 O3 1.337(2) . ?
C17 N2 1.365(2) . ?
C18 C19 1.387(3) . ?
C18 C23 1.390(3) . ?
C18 S1 1.755(2) . ?
C19 C20 1.390(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.380(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.383(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.385(3) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 O3 1.480(2) . ?
C24 C27 1.504(3) . ?
C24 C25 1.511(3) . ?
C24 C26 1.513(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
N2 H2 0.8958 . ?
N3 O5 1.217(2) . ?
N3 O4 1.218(2) . ?
O6 S1 1.4317(15) . ?
O7 S1 1.4273(16) . ?

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
O1 C1 N1 127.70(17) . . ?
O1 C1 C2 124.91(17) . . ?
N1 C1 C2 107.37(15) . . ?
N2 C2 C3 115.76(15) . . ?
N2 C2 C16 111.86(14) . . ?
C3 C2 C16 108.60(14) . . ?
N2 C2 C1 112.03(14) . . ?
C3 C2 C1 101.18(14) . . ?
C16 C2 C1 106.55(14) . . ?
C4 C3 C8 120.53(17) . . ?
C4 C3 C2 130.85(17) . . ?
C8 C3 C2 108.57(15) . . ?
C3 C4 C5 118.20(18) . . ?
C3 C4 H4 120.9 . . ?
C5 C4 H4 120.9 . . ?
C6 C5 C4 120.72(18) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C5 C6 C7 121.36(19) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 H6 119.3 . . ?
C8 C7 C6 117.37(17) . . ?
C8 C7 H7 121.3 . . ?
C6 C7 H7 121.3 . . ?
C7 C8 C3 121.76(17) . . ?
C7 C8 N1 128.16(16) . . ?
C3 C8 N1 109.97(15) . . ?
N1 C9 C10 112.19(14) . . ?
N1 C9 H9A 109.2 . . ?
C10 C9 H9A 109.2 . . ?
N1 C9 H9B 109.2 . . ?
C10 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
C15 C10 C11 119.09(18) . . ?
C15 C10 C9 120.62(17) . . ?
C11 C10 C9 120.28(17) . . ?
C12 C11 C10 120.5(2) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C13 C12 C11 120.1(2) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C13 C14 119.93(19) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C13 C14 C15 120.1(2) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C10 C15 C14 120.3(2) . . ?
C10 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
F1 C16 N3 106.21(14) . . ?
F1 C16 C2 108.84(14) . . ?
N3 C16 C2 109.53(14) . . ?
F1 C16 S1 105.59(11) . . ?
N3 C16 S1 103.37(12) . . ?
C2 C16 S1 122.20(13) . . ?
O2 C17 O3 126.79(16) . . ?
O2 C17 N2 122.81(16) . . ?
O3 C17 N2 110.40(14) . . ?
C19 C18 C23 121.8(2) . . ?
C19 C18 S1 118.94(16) . . ?
C23 C18 S1 119.24(16) . . ?
C18 C19 C20 118.4(2) . . ?
C18 C19 H19 120.8 . . ?
C20 C19 H19 120.8 . . ?
C21 C20 C19 120.3(2) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C20 C21 C22 120.6(2) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C21 C22 C23 120.1(2) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C23 C18 118.7(2) . . ?
C22 C23 H23 120.6 . . ?
C18 C23 H23 120.6 . . ?
O3 C24 C27 108.43(17) . . ?
O3 C24 C25 101.90(16) . . ?
C27 C24 C25 112.5(2) . . ?
O3 C24 C26 111.25(17) . . ?
C27 C24 C26 112.1(2) . . ?
C25 C24 C26 110.2(2) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
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 . . ?
C1 N1 C8 111.88(14) . . ?
C1 N1 C9 122.82(15) . . ?
C8 N1 C9 124.80(15) . . ?
C17 N2 C2 116.97(14) . . ?
C17 N2 H2 123.5 . . ?
C2 N2 H2 117.8 . . ?
O5 N3 O4 127.44(18) . . ?
O5 N3 C16 118.07(16) . . ?
O4 N3 C16 114.48(17) . . ?
C17 O3 C24 119.67(13) . . ?
O7 S1 O6 120.77(10) . . ?
O7 S1 C18 110.61(10) . . ?
O6 S1 C18 108.72(9) . . ?
O7 S1 C16 107.83(8) . . ?
O6 S1 C16 101.99(9) . . ?
C18 S1 C16 105.61(9) . . ?

_refine_diff_density_max         0.187
_refine_diff_density_min         -0.223
_refine_diff_density_rms         0.037

