# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_vv691
_database_code_depnum_ccdc_archive 'CCDC 2164188'
loop_
_audit_author_name
_audit_author_address
'Peter Mayer'
;LMU Muenchen
Germany
;




_audit_update_record             
;
2022-04-04 deposited with the CCDC.	2022-09-26 downloaded from the CCDC.
;

_chemical_name_common            86
_chemical_compound_source        ?
_chemical_absolute_configuration ?

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.070 #?# in millimeters
_exptl_crystal_size_mid          0.050 #?# in millimeters
_exptl_crystal_size_min          0.030 #?# in millimeters
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_meas      ?
_exptl_special_details           
;
;
_audit_creation_date             ? #?# style: 18-Aug-1998

_diffrn_ambient_temperature      103.(2) #?# in K
_diffrn_source_type              'Bruker TXS'
_diffrn_source_power             2.5 #?# in kW
_diffrn_source_voltage           50 #?# in kV
_diffrn_source_current           50 #?# in mA
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'rotating anode (TXS)'
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_collimation    ?
_diffrn_measurement_device       'fixed-chi three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture TXS'
_diffrn_measurement_method       'mix of phi and omega scans'
_diffrn_measurement_details      ?
_diffrn_detector_area_resol_mean 7.3910

_diffrn_special_details          ?
_diffrn_orient_matrix_type       ?
_diffrn_orient_matrix_UB_11      ?
_diffrn_orient_matrix_UB_12      ?
_diffrn_orient_matrix_UB_13      ?
_diffrn_orient_matrix_UB_21      ?
_diffrn_orient_matrix_UB_22      ?
_diffrn_orient_matrix_UB_23      ?
_diffrn_orient_matrix_UB_31      ?
_diffrn_orient_matrix_UB_32      ?
_diffrn_orient_matrix_UB_33      ?

_cell_length_a                   9.9425(3)
_cell_length_b                   10.2918(3)
_cell_length_c                   10.7151(3)
_cell_angle_alpha                62.2190(10)
_cell_angle_beta                 83.8720(10)
_cell_angle_gamma                86.7380(10)
_cell_volume                     964.48(5)
_cell_measurement_temperature    103.(2) #?# in K
_cell_measurement_reflns_used    9964
_cell_measurement_theta_min      2.8449
_cell_measurement_theta_max      28.3026
_cell_special_details            ?

_exptl_absorpt_coefficient_mu    1.792
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_T_max  0.95
_shelx_estimated_absorpt_T_min   0.885
_shelx_estimated_absorpt_T_max   0.948
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;

_diffrn_reflns_number            8869 #xl
_diffrn_reflns_av_R_equivalents  0.0253 #xl
_diffrn_reflns_av_unetI/netI     0.0355 #xl
_diffrn_reflns_limit_h_min       -11 #xl
_diffrn_reflns_limit_h_max       11 #xl
_diffrn_reflns_limit_k_min       -12 #xl
_diffrn_reflns_limit_k_max       12 #xl
_diffrn_reflns_limit_l_min       -12 #xl
_diffrn_reflns_limit_l_max       12 #xl
_diffrn_reflns_theta_min         3.212 #xl
_diffrn_reflns_theta_max         25.349 #xl
_diffrn_measured_fraction_theta_max 0.996 #xl
_diffrn_reflns_theta_full        25.242 #xl
_diffrn_measured_fraction_theta_full 0.996 #xl
_diffrn_reflns_Laue_measured_fraction_max 0.996 #xl
_diffrn_reflns_Laue_measured_fraction_full 0.996 #xl
_diffrn_reflns_point_group_measured_fraction_max 0.996 #xl
_diffrn_reflns_point_group_measured_fraction_full 0.996 #xl

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2

_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'

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'
I I -0.4742 1.8119 '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'

_reflns_number_total             3510 #xl
_reflns_number_gt                3243 #xl
_reflns_threshold_expression     'I > 2σ(I)' #xl
_reflns_Friedel_coverage         0.000 #xl
_reflns_Friedel_fraction_max     . #xl
_reflns_Friedel_fraction_full    . #xl
_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.
;

_refine_ls_structure_factor_coef Fsqd #xl
_refine_ls_matrix_type           full #xl
_refine_ls_weighting_scheme      calc #xl
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0241P)²+0.4755P] where P=(Fo²+2Fc²)/3' #xl
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed #?#
_refine_ls_extinction_method     none #xl
_refine_ls_extinction_coef       . #xl
_refine_ls_abs_structure_details ? #xl
_refine_ls_abs_structure_Flack   ? #xl
_refine_ls_number_reflns         3510 #xl
_refine_ls_number_parameters     247 #xl
_refine_ls_number_restraints     0 #xl
_refine_ls_R_factor_all          0.0253 #xl
_refine_ls_R_factor_gt           0.0221 #xl
_refine_ls_wR_factor_ref         0.0566 #xl
_refine_ls_wR_factor_gt          0.0548 #xl
_refine_ls_goodness_of_fit_ref   1.073 #xl
_refine_ls_restrained_S_all      1.073 #xl
_refine_ls_shift/su_max          0.001 #xl
_refine_ls_shift/su_mean         0.000 #xl
_refine_diff_density_max         0.454 #xl
_refine_diff_density_min         -0.403 #xl
_refine_diff_density_rms         0.085 #xl

_refine_special_details          
;
H(C) constr
H(O) refall
;

_computing_data_collection       'APEX3 v2016.5-0, Bruker AXS (2016)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'

_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'

_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 833)'

_computing_publication_material  ?

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
I1 I 0.65705(2) -0.01799(2) 0.70560(2) 0.01887(7) Uani 1 1 d . . . . .
S1 S 0.44040(7) 0.26555(7) 0.74536(7) 0.01674(15) Uani 1 1 d . . . . .
O1 O -0.08220(17) 0.30889(18) 0.27692(18) 0.0150(4) Uani 1 1 d . . . . .
O2 O -0.15353(18) 0.58374(19) 0.13656(18) 0.0167(4) Uani 1 1 d . . . . .
O3 O -0.03716(19) 0.80042(19) 0.16352(19) 0.0185(4) Uani 1 1 d . . . . .
O4 O 0.3130(2) 0.0622(2) 0.6105(3) 0.0251(5) Uani 1 1 d . . . . .
H42 H 0.320(3) 0.055(4) 0.539(4) 0.036(11) Uiso 1 1 d . . . . .
H41 H 0.378(3) 0.037(3) 0.644(3) 0.021(9) Uiso 1 1 d . . . . .
N1 N 0.4625(2) 0.5258(2) 0.7123(2) 0.0125(4) Uani 1 1 d . . . . .
C1 C 0.5454(3) 0.2921(3) 0.8507(3) 0.0155(5) Uani 1 1 d . . . . .
C2 C 0.6209(3) 0.1872(3) 0.9546(3) 0.0186(6) Uani 1 1 d . . . . .
H2 H 0.619582 0.086596 0.976179 0.022 Uiso 1 1 calc R U . . .
C3 C 0.6978(3) 0.2349(3) 1.0253(3) 0.0195(6) Uani 1 1 d . . . . .
H3 H 0.749399 0.165631 1.097915 0.023 Uiso 1 1 calc R U . . .
C4 C 0.7011(3) 0.3831(3) 0.9919(3) 0.0191(6) Uani 1 1 d . . . . .
H4 H 0.756269 0.412636 1.041146 0.023 Uiso 1 1 calc R U . . .
C5 C 0.6265(3) 0.4874(3) 0.8896(3) 0.0166(5) Uani 1 1 d . . . . .
H5 H 0.628802 0.588004 0.867717 0.020 Uiso 1 1 calc R U . . .
C6 C 0.5473(2) 0.4399(3) 0.8192(3) 0.0135(5) Uani 1 1 d . . . . .
C7 C 0.3994(2) 0.4494(3) 0.6639(3) 0.0140(5) Uani 1 1 d . . . . .
C8 C 0.3100(2) 0.5124(3) 0.5534(3) 0.0135(5) Uani 1 1 d . . . . .
H8 H 0.292585 0.615116 0.510512 0.016 Uiso 1 1 calc R U . . .
C9 C 0.2503(2) 0.4292(3) 0.5091(3) 0.0138(5) Uani 1 1 d . . . . .
H9 H 0.274861 0.328166 0.550586 0.017 Uiso 1 1 calc R U . . .
C10 C 0.1518(2) 0.4775(3) 0.4044(3) 0.0126(5) Uani 1 1 d . . . . .
C11 C 0.0902(2) 0.3688(3) 0.3874(3) 0.0126(5) Uani 1 1 d . . . . .
H11 H 0.117608 0.269066 0.437987 0.015 Uiso 1 1 calc R U . . .
C12 C -0.0108(2) 0.4066(3) 0.2966(3) 0.0125(5) Uani 1 1 d . . . . .
C13 C -0.0489(2) 0.5534(3) 0.2193(2) 0.0113(5) Uani 1 1 d . . . . .
C14 C 0.0127(2) 0.6615(3) 0.2379(3) 0.0122(5) Uani 1 1 d . . . . .
C15 C 0.1138(2) 0.6248(3) 0.3281(3) 0.0128(5) Uani 1 1 d . . . . .
H15 H 0.156998 0.698982 0.338133 0.015 Uiso 1 1 calc R U . . .
C16 C 0.4442(3) 0.6845(3) 0.6600(3) 0.0185(6) Uani 1 1 d . . . . .
H16A H 0.463931 0.735041 0.556783 0.028 Uiso 1 1 calc R U . . .
H16B H 0.505817 0.719137 0.703417 0.028 Uiso 1 1 calc R U . . .
H16C H 0.350560 0.705320 0.684688 0.028 Uiso 1 1 calc R U . . .
C17 C -0.0510(3) 0.1566(3) 0.3593(3) 0.0180(6) Uani 1 1 d . . . . .
H17A H -0.109721 0.097417 0.338166 0.027 Uiso 1 1 calc R U . . .
H17B H -0.065790 0.129909 0.460276 0.027 Uiso 1 1 calc R U . . .
H17C H 0.043761 0.138094 0.336073 0.027 Uiso 1 1 calc R U . . .
C18 C -0.1286(4) 0.6878(4) -0.0096(3) 0.0396(9) Uani 1 1 d . . . . .
H18A H -0.179591 0.660310 -0.066949 0.059 Uiso 1 1 calc R U . . .
H18B H -0.031749 0.688730 -0.038951 0.059 Uiso 1 1 calc R U . . .
H18C H -0.157442 0.785795 -0.022936 0.059 Uiso 1 1 calc R U . . .
C19 C 0.0134(3) 0.9129(3) 0.1883(3) 0.0219(6) Uani 1 1 d . . . . .
H19A H -0.033412 1.005754 0.133232 0.033 Uiso 1 1 calc R U . . .
H19B H 0.110691 0.924528 0.159265 0.033 Uiso 1 1 calc R U . . .
H19C H -0.002318 0.885560 0.289310 0.033 Uiso 1 1 calc R U . . .


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 C7 1.720(3) . ?
S1 C1 1.735(3) . ?
O1 C12 1.368(3) . ?
O1 C17 1.430(3) . ?
O2 C13 1.367(3) . ?
O2 C18 1.430(3) . ?
O3 C14 1.366(3) . ?
O3 C19 1.430(3) . ?
O4 H42 0.80(4) . ?
O4 H41 0.75(3) . ?
N1 C7 1.336(3) . ?
N1 C6 1.408(3) . ?
N1 C16 1.466(3) . ?
C1 C2 1.390(4) . ?
C1 C6 1.396(4) . ?
C2 C3 1.384(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.396(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.375(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.394(3) . ?
C5 H5 0.9500 . ?
C7 C8 1.434(3) . ?
C8 C9 1.344(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.458(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.397(3) . ?
C10 C15 1.399(3) . ?
C11 C12 1.384(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.396(3) . ?
C13 C14 1.400(3) . ?
C14 C15 1.382(3) . ?
C15 H15 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?

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
C7 S1 C1 90.94(12) . . ?
C12 O1 C17 116.79(19) . . ?
C13 O2 C18 117.0(2) . . ?
C14 O3 C19 117.20(19) . . ?
H42 O4 H41 108(3) . . ?
C7 N1 C6 113.9(2) . . ?
C7 N1 C16 123.1(2) . . ?
C6 N1 C16 122.9(2) . . ?
C2 C1 C6 121.2(2) . . ?
C2 C1 S1 127.8(2) . . ?
C6 C1 S1 110.94(18) . . ?
C3 C2 C1 117.4(3) . . ?
C3 C2 H2 121.3 . . ?
C1 C2 H2 121.3 . . ?
C2 C3 C4 121.2(2) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C5 C4 C3 121.8(2) . . ?
C5 C4 H4 119.1 . . ?
C3 C4 H4 119.1 . . ?
C4 C5 C6 117.4(2) . . ?
C4 C5 H5 121.3 . . ?
C6 C5 H5 121.3 . . ?
C5 C6 C1 121.0(2) . . ?
C5 C6 N1 127.4(2) . . ?
C1 C6 N1 111.5(2) . . ?
N1 C7 C8 124.5(2) . . ?
N1 C7 S1 112.68(18) . . ?
C8 C7 S1 122.83(19) . . ?
C9 C8 C7 121.5(2) . . ?
C9 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
C8 C9 C10 127.0(2) . . ?
C8 C9 H9 116.5 . . ?
C10 C9 H9 116.5 . . ?
C11 C10 C15 120.3(2) . . ?
C11 C10 C9 117.1(2) . . ?
C15 C10 C9 122.4(2) . . ?
C12 C11 C10 119.9(2) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
O1 C12 C11 124.9(2) . . ?
O1 C12 C13 114.9(2) . . ?
C11 C12 C13 120.2(2) . . ?
O2 C13 C12 117.7(2) . . ?
O2 C13 C14 122.6(2) . . ?
C12 C13 C14 119.5(2) . . ?
O3 C14 C15 124.4(2) . . ?
O3 C14 C13 114.8(2) . . ?
C15 C14 C13 120.7(2) . . ?
C14 C15 C10 119.3(2) . . ?
C14 C15 H15 120.3 . . ?
C10 C15 H15 120.3 . . ?
N1 C16 H16A 109.5 . . ?
N1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O1 C17 H17A 109.5 . . ?
O1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
O1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O2 C18 H18A 109.5 . . ?
O2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O3 C19 H19A 109.5 . . ?
O3 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O3 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?

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
C7 S1 C1 C2 179.1(3) . . . . ?
C7 S1 C1 C6 -0.8(2) . . . . ?
C6 C1 C2 C3 -0.1(4) . . . . ?
S1 C1 C2 C3 -180.0(2) . . . . ?
C1 C2 C3 C4 -1.0(4) . . . . ?
C2 C3 C4 C5 1.2(4) . . . . ?
C3 C4 C5 C6 -0.3(4) . . . . ?
C4 C5 C6 C1 -0.7(4) . . . . ?
C4 C5 C6 N1 179.5(2) . . . . ?
C2 C1 C6 C5 1.0(4) . . . . ?
S1 C1 C6 C5 -179.1(2) . . . . ?
C2 C1 C6 N1 -179.2(2) . . . . ?
S1 C1 C6 N1 0.7(3) . . . . ?
C7 N1 C6 C5 179.6(2) . . . . ?
C16 N1 C6 C5 -1.0(4) . . . . ?
C7 N1 C6 C1 -0.2(3) . . . . ?
C16 N1 C6 C1 179.2(2) . . . . ?
C6 N1 C7 C8 -178.7(2) . . . . ?
C16 N1 C7 C8 1.9(4) . . . . ?
C6 N1 C7 S1 -0.4(3) . . . . ?
C16 N1 C7 S1 -179.84(19) . . . . ?
C1 S1 C7 N1 0.7(2) . . . . ?
C1 S1 C7 C8 179.0(2) . . . . ?
N1 C7 C8 C9 179.6(2) . . . . ?
S1 C7 C8 C9 1.5(4) . . . . ?
C7 C8 C9 C10 176.1(2) . . . . ?
C8 C9 C10 C11 -172.2(2) . . . . ?
C8 C9 C10 C15 4.6(4) . . . . ?
C15 C10 C11 C12 -1.2(4) . . . . ?
C9 C10 C11 C12 175.6(2) . . . . ?
C17 O1 C12 C11 1.5(3) . . . . ?
C17 O1 C12 C13 -177.0(2) . . . . ?
C10 C11 C12 O1 -176.8(2) . . . . ?
C10 C11 C12 C13 1.6(4) . . . . ?
C18 O2 C13 C12 -125.9(3) . . . . ?
C18 O2 C13 C14 59.4(3) . . . . ?
O1 C12 C13 O2 1.6(3) . . . . ?
C11 C12 C13 O2 -177.0(2) . . . . ?
O1 C12 C13 C14 176.5(2) . . . . ?
C11 C12 C13 C14 -2.1(4) . . . . ?
C19 O3 C14 C15 -4.1(4) . . . . ?
C19 O3 C14 C13 174.5(2) . . . . ?
O2 C13 C14 O3 -1.9(3) . . . . ?
C12 C13 C14 O3 -176.4(2) . . . . ?
O2 C13 C14 C15 176.8(2) . . . . ?
C12 C13 C14 C15 2.2(4) . . . . ?
O3 C14 C15 C10 176.7(2) . . . . ?
C13 C14 C15 C10 -1.8(4) . . . . ?
C11 C10 C15 C14 1.3(4) . . . . ?
C9 C10 C15 C14 -175.3(2) . . . . ?

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
O4 H42 I1 0.80(4) 2.81(4) 3.602(2) 178(3) 2_656
O4 H41 I1 0.75(3) 2.88(4) 3.614(2) 166(3) .

_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.
;

_audit_block_code                C19H20NO3S_I_H2O_vv691_wanner
_audit_creation_method           'APEX3 v2017.3-0'
_shelxl_version_number           ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H20 N O3 S, I, H2 O'
_chemical_formula_sum            'C19 H22 I N O4 S'
_chemical_formula_weight         487.33 #?# (Cohen, 1996)
_chemical_melting_point          ? #?# in K!

_cell_formula_units_Z            2 #?# adjust to _chemical_formula_[]

_exptl_crystal_density_diffrn    1.678
_exptl_crystal_F_000             488 #?# check!


