# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_MW-D119
_database_code_depnum_ccdc_archive 'CCDC 2252065'
loop_
_audit_author_name
_audit_author_address
'Victoria Blair'
;Monash University
Australia
;
_audit_update_record             
;
2023-03-28 deposited with the CCDC.	2024-04-08 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT971_MW-D119             
;
PROBLEM: Check Calcd Resid. Dens.  0.91A   From Re2             3.39 eA-3  
RESPONSE: The residual electron density peaks are in chemically non-sensible 
positions. Those close to the Re centres are presumed to arise due to 
absorption effects.
;
_vrf_PLAT972_MW-D119             
;
PROBLEM: Check Calcd Resid. Dens.  0.74A   From Re2            -3.27 eA-3  
RESPONSE: The residual electron density peaks are in chemically non-sensible 
positions. Those close to the Re centres are presumed to arise due to 
absorption effects.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C17 H15 N2 O5 Re S'
_chemical_formula_sum            'C17 H15 N2 O5 Re S'
_chemical_formula_weight         545.57

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'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -5.2083 5.8923 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.33820(10)
_cell_length_b                   12.5869(2)
_cell_length_c                   15.1417(2)
_cell_angle_alpha                107.9180(10)
_cell_angle_beta                 95.8580(10)
_cell_angle_gamma                113.6880(10)
_cell_volume                     1818.63(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    16551
_cell_measurement_theta_min      4.1260
_cell_measurement_theta_max      74.7500

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.993
_exptl_crystal_F_000             1048
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.094
_exptl_crystal_size_mid          0.071
_exptl_crystal_size_min          0.060
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 1 -1 0.0302
1 -1 1 0.0302
-1 -1 1 0.0414
1 1 -1 0.0414
-3 3 5 0.0322
3 -3 -5 0.0322
_exptl_absorpt_coefficient_mu    14.423
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.328
_exptl_absorpt_correction_T_max  0.535
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.113a (Rigaku Oxford Diffraction, 2021)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            36389
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_av_R_equivalents  0.0595
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.176
_diffrn_reflns_theta_max         77.078
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7552
_reflns_number_gt                6977
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0518P)²+15.8270P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     intrinsic
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7552
_refine_ls_number_parameters     473
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0501
_refine_ls_wR_factor_ref         0.1276
_refine_ls_wR_factor_gt          0.1255
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_restrained_S_all      1.101
_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
Re1 Re 0.56076(3) 0.76218(3) 0.47798(2) 0.03418(11) Uani 1 1 d . . . . .
Re2 Re -0.16231(3) 0.25506(3) 0.05137(2) 0.03135(11) Uani 1 1 d . . . . .
S1 S 0.63304(19) 0.88882(17) 0.37687(14) 0.0393(4) Uani 1 1 d . . . . .
S2 S -0.1894(2) 0.11407(17) 0.14061(14) 0.0388(4) Uani 1 1 d . . . . .
O1 O 0.7669(7) 0.7740(8) 0.2205(6) 0.078(2) Uani 1 1 d . . . . .
O2 O 0.5908(7) 0.6002(6) 0.1980(7) 0.081(3) Uani 1 1 d . . . . .
O3 O 0.3103(6) 0.8013(6) 0.4740(5) 0.0530(16) Uani 1 1 d . . . . .
O4 O 0.3864(6) 0.5080(6) 0.3126(5) 0.0560(16) Uani 1 1 d . . . . .
O5 O 0.4691(7) 0.6219(6) 0.6114(5) 0.0537(15) Uani 1 1 d . . . . .
O6 O 0.0752(6) 0.2780(7) 0.3014(5) 0.0614(18) Uani 1 1 d . . . . .
O7 O -0.0107(5) 0.4007(5) 0.3735(5) 0.0471(14) Uani 1 1 d . . . . .
O8 O -0.1522(7) 0.3978(6) -0.0816(5) 0.0532(15) Uani 1 1 d . . . . .
O9 O -0.4458(5) 0.2183(6) 0.0548(5) 0.0488(14) Uani 1 1 d . . . . .
O10 O -0.0481(6) 0.5100(5) 0.2193(4) 0.0478(14) Uani 1 1 d . . . . .
N1 N 0.7006(6) 0.9415(6) 0.5904(5) 0.0354(13) Uani 1 1 d . . . . .
N2 N 0.7549(6) 0.7638(6) 0.4867(5) 0.0395(14) Uani 1 1 d . . . . .
N3 N 0.0296(6) 0.2590(6) 0.0426(4) 0.0320(12) Uani 1 1 d . . . . .
N4 N -0.2094(6) 0.0781(5) -0.0645(4) 0.0310(12) Uani 1 1 d . . . . .
C1 C 0.5628(9) 0.7809(9) 0.2496(7) 0.050(2) Uani 1 1 d . . . . .
H1 H 0.473168 0.712819 0.242377 0.060 Uiso 1 1 calc R U . . .
C2 C 0.6553(8) 0.7217(8) 0.2213(6) 0.0407(17) Uani 1 1 d . . . . .
C3 C 0.6693(16) 0.5331(13) 0.1659(15) 0.117(7) Uani 1 1 d . . . . .
H3A H 0.668108 0.519867 0.098526 0.176 Uiso 1 1 calc R U . . .
H3B H 0.630282 0.451759 0.172365 0.176 Uiso 1 1 calc R U . . .
H3C H 0.761444 0.583251 0.205616 0.176 Uiso 1 1 calc R U . . .
C4 C 0.5476(11) 0.8466(11) 0.1872(8) 0.062(3) Uani 1 1 d . . . . .
H4A H 0.634434 0.915549 0.195345 0.093 Uiso 1 1 calc R U . . .
H4B H 0.485322 0.880495 0.204701 0.093 Uiso 1 1 calc R U . . .
H4C H 0.512801 0.787591 0.119994 0.093 Uiso 1 1 calc R U . . .
C5 C 0.4036(9) 0.7873(7) 0.4750(7) 0.047(2) Uani 1 1 d . . . . .
C6 C 0.4514(8) 0.6011(8) 0.3726(7) 0.0433(18) Uani 1 1 d . . . . .
C7 C 0.5061(7) 0.6739(7) 0.5637(6) 0.0407(18) Uani 1 1 d . . . . .
C8 C 0.6668(10) 1.0264(7) 0.6425(6) 0.0453(19) Uani 1 1 d . . . . .
H8 H 0.575347 1.007603 0.631062 0.054 Uiso 1 1 calc R U . . .
C9 C 0.7595(12) 1.1410(9) 0.7126(7) 0.061(3) Uani 1 1 d . . . . .
H9 H 0.731860 1.199284 0.748064 0.073 Uiso 1 1 calc R U . . .
C10 C 0.8909(11) 1.1686(8) 0.7299(7) 0.060(3) Uani 1 1 d . . . . .
H10 H 0.955988 1.246334 0.777852 0.072 Uiso 1 1 calc R U . . .
C11 C 0.9283(9) 1.0820(9) 0.6769(7) 0.054(2) Uani 1 1 d . . . . .
H11 H 1.019399 1.099642 0.688455 0.065 Uiso 1 1 calc R U . . .
C12 C 0.8309(7) 0.9681(7) 0.6061(6) 0.0376(16) Uani 1 1 d . . . . .
C13 C 0.8620(7) 0.8720(8) 0.5468(6) 0.0389(17) Uani 1 1 d . . . . .
C14 C 0.9912(8) 0.8861(10) 0.5490(7) 0.051(2) Uani 1 1 d . . . . .
H14 H 1.066109 0.962474 0.590299 0.061 Uiso 1 1 calc R U . . .
C15 C 1.0089(10) 0.7896(12) 0.4917(9) 0.065(3) Uani 1 1 d . . . . .
H15 H 1.096476 0.799000 0.492442 0.078 Uiso 1 1 calc R U . . .
C16 C 0.8996(11) 0.6778(11) 0.4324(8) 0.060(3) Uani 1 1 d . . . . .
H16 H 0.910726 0.609071 0.393328 0.072 Uiso 1 1 calc R U . . .
C17 C 0.7750(9) 0.6689(9) 0.4315(7) 0.0452(19) Uani 1 1 d . . . . .
H17 H 0.699603 0.592809 0.390380 0.054 Uiso 1 1 calc R U . . .
C21 C -0.1622(8) 0.1910(8) 0.2697(6) 0.0437(18) Uani 1 1 d . . . . .
H21 H -0.170908 0.126141 0.297082 0.052 Uiso 1 1 calc R U . . .
C22 C -0.0179(7) 0.2944(8) 0.3135(6) 0.0402(17) Uani 1 1 d . . . . .
C23 C 0.1234(8) 0.5020(8) 0.4175(7) 0.053(2) Uani 1 1 d . . . . .
H23A H 0.180972 0.470153 0.440837 0.079 Uiso 1 1 calc R U . . .
H23B H 0.122557 0.568688 0.471527 0.079 Uiso 1 1 calc R U . . .
H23C H 0.157611 0.535557 0.369943 0.079 Uiso 1 1 calc R U . . .
C24 C -0.2686(9) 0.2303(10) 0.2947(7) 0.056(2) Uani 1 1 d . . . . .
H24A H -0.258044 0.257974 0.364308 0.084 Uiso 1 1 calc R U . . .
H24B H -0.357020 0.158888 0.261539 0.084 Uiso 1 1 calc R U . . .
H24C H -0.259567 0.299459 0.274510 0.084 Uiso 1 1 calc R U . . .
C25 C -0.1531(7) 0.3455(7) -0.0340(6) 0.0394(17) Uani 1 1 d . . . . .
C26 C -0.3403(8) 0.2313(7) 0.0527(6) 0.0387(17) Uani 1 1 d . . . . .
C27 C -0.0933(7) 0.4136(7) 0.1585(6) 0.0365(16) Uani 1 1 d . . . . .
C28 C 0.1470(7) 0.3511(7) 0.0979(5) 0.0351(15) Uani 1 1 d . . . . .
H28 H 0.148537 0.419223 0.148500 0.042 Uiso 1 1 calc R U . . .
C29 C 0.2678(7) 0.3538(8) 0.0864(6) 0.0405(17) Uani 1 1 d . . . . .
H29 H 0.349673 0.422405 0.127613 0.049 Uiso 1 1 calc R U . . .
C30 C 0.2667(8) 0.2563(8) 0.0147(6) 0.0414(17) Uani 1 1 d . . . . .
H30 H 0.347953 0.256344 0.004450 0.050 Uiso 1 1 calc R U . . .
C31 C 0.1453(7) 0.1566(7) -0.0433(6) 0.0357(15) Uani 1 1 d . . . . .
H31 H 0.142799 0.087467 -0.093299 0.043 Uiso 1 1 calc R U . . .
C32 C 0.0272(7) 0.1588(6) -0.0277(5) 0.0314(14) Uani 1 1 d . . . . .
C33 C -0.1049(7) 0.0575(7) -0.0841(5) 0.0320(14) Uani 1 1 d . . . . .
C34 C -0.1244(7) -0.0556(7) -0.1542(5) 0.0323(14) Uani 1 1 d . . . . .
H34 H -0.050036 -0.069029 -0.166776 0.039 Uiso 1 1 calc R U . . .
C35 C -0.2520(8) -0.1470(7) -0.2046(6) 0.0382(16) Uani 1 1 d . . . . .
H35 H -0.266809 -0.223906 -0.252341 0.046 Uiso 1 1 calc R U . . .
C36 C -0.3585(8) -0.1250(7) -0.1847(5) 0.0366(16) Uani 1 1 d . . . . .
H36 H -0.447234 -0.185830 -0.219693 0.044 Uiso 1 1 calc R U . . .
C37 C -0.3338(7) -0.0128(7) -0.1128(5) 0.0341(15) Uani 1 1 d . . . . .
H37 H -0.407281 0.000259 -0.097301 0.041 Uiso 1 1 calc R U . . .


_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
Re1 C5 1.929(10) . ?
Re1 C6 1.944(9) . ?
Re1 C7 1.950(10) . ?
Re1 N1 2.171(6) . ?
Re1 N2 2.183(6) . ?
Re1 S1 2.503(2) . ?
Re2 C26 1.920(8) . ?
Re2 C27 1.928(8) . ?
Re2 C25 1.952(9) . ?
Re2 N3 2.175(6) . ?
Re2 N4 2.185(5) . ?
Re2 S2 2.488(2) . ?
S1 C1 1.844(9) . ?
S2 C21 1.824(9) . ?
O1 C2 1.172(10) . ?
O2 C2 1.309(11) . ?
O2 C3 1.476(13) . ?
O3 C5 1.140(11) . ?
O4 C6 1.121(10) . ?
O5 C7 1.122(11) . ?
O6 C22 1.175(10) . ?
O7 C22 1.332(10) . ?
O7 C23 1.447(10) . ?
O8 C25 1.115(10) . ?
O9 C26 1.146(10) . ?
O10 C27 1.140(9) . ?
N1 C8 1.336(11) . ?
N1 C12 1.354(10) . ?
N2 C17 1.349(10) . ?
N2 C13 1.357(10) . ?
N3 C28 1.324(9) . ?
N3 C32 1.366(9) . ?
N4 C37 1.345(9) . ?
N4 C33 1.352(9) . ?
C1 C4 1.473(14) . ?
C1 C2 1.537(12) . ?
C1 H1 1.0000 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C8 C9 1.387(12) . ?
C8 H8 0.9500 . ?
C9 C10 1.362(17) . ?
C9 H9 0.9500 . ?
C10 C11 1.384(16) . ?
C10 H10 0.9500 . ?
C11 C12 1.402(11) . ?
C11 H11 0.9500 . ?
C12 C13 1.460(12) . ?
C13 C14 1.399(11) . ?
C14 C15 1.360(16) . ?
C14 H14 0.9500 . ?
C15 C16 1.384(17) . ?
C15 H15 0.9500 . ?
C16 C17 1.371(13) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C21 C24 1.517(12) . ?
C21 C22 1.532(10) . ?
C21 H21 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C28 C29 1.387(11) . ?
C28 H28 0.9500 . ?
C29 C30 1.360(12) . ?
C29 H29 0.9500 . ?
C30 C31 1.388(11) . ?
C30 H30 0.9500 . ?
C31 C32 1.392(10) . ?
C31 H31 0.9500 . ?
C32 C33 1.461(10) . ?
C33 C34 1.405(10) . ?
C34 C35 1.377(10) . ?
C34 H34 0.9500 . ?
C35 C36 1.383(11) . ?
C35 H35 0.9500 . ?
C36 C37 1.390(10) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?

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 Re1 C6 87.3(3) . . ?
C5 Re1 C7 88.9(4) . . ?
C6 Re1 C7 86.7(3) . . ?
C5 Re1 N1 98.1(3) . . ?
C6 Re1 N1 174.0(3) . . ?
C7 Re1 N1 95.9(3) . . ?
C5 Re1 N2 171.5(3) . . ?
C6 Re1 N2 99.6(3) . . ?
C7 Re1 N2 96.4(3) . . ?
N1 Re1 N2 74.8(3) . . ?
C5 Re1 S1 89.5(3) . . ?
C6 Re1 S1 96.8(3) . . ?
C7 Re1 S1 176.1(2) . . ?
N1 Re1 S1 80.82(18) . . ?
N2 Re1 S1 84.80(19) . . ?
C26 Re2 C27 89.4(3) . . ?
C26 Re2 C25 90.5(3) . . ?
C27 Re2 C25 88.1(3) . . ?
C26 Re2 N3 173.5(3) . . ?
C27 Re2 N3 96.4(3) . . ?
C25 Re2 N3 92.5(3) . . ?
C26 Re2 N4 99.2(3) . . ?
C27 Re2 N4 171.1(3) . . ?
C25 Re2 N4 94.2(3) . . ?
N3 Re2 N4 74.9(2) . . ?
C26 Re2 S2 88.6(3) . . ?
C27 Re2 S2 99.4(2) . . ?
C25 Re2 S2 172.4(2) . . ?
N3 Re2 S2 87.64(17) . . ?
N4 Re2 S2 78.57(17) . . ?
C1 S1 Re1 108.1(3) . . ?
C21 S2 Re2 114.1(3) . . ?
C2 O2 C3 114.0(9) . . ?
C22 O7 C23 114.4(6) . . ?
C8 N1 C12 118.8(7) . . ?
C8 N1 Re1 124.6(6) . . ?
C12 N1 Re1 116.6(5) . . ?
C17 N2 C13 118.9(7) . . ?
C17 N2 Re1 124.3(6) . . ?
C13 N2 Re1 116.6(5) . . ?
C28 N3 C32 118.1(6) . . ?
C28 N3 Re2 125.4(5) . . ?
C32 N3 Re2 116.5(5) . . ?
C37 N4 C33 118.8(6) . . ?
C37 N4 Re2 124.5(5) . . ?
C33 N4 Re2 116.6(5) . . ?
C4 C1 C2 110.9(9) . . ?
C4 C1 S1 111.4(7) . . ?
C2 C1 S1 108.3(6) . . ?
C4 C1 H1 108.7 . . ?
C2 C1 H1 108.7 . . ?
S1 C1 H1 108.7 . . ?
O1 C2 O2 123.5(9) . . ?
O1 C2 C1 127.0(9) . . ?
O2 C2 C1 109.5(7) . . ?
O2 C3 H3A 109.5 . . ?
O2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
O2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O3 C5 Re1 179.2(9) . . ?
O4 C6 Re1 178.7(8) . . ?
O5 C7 Re1 176.9(7) . . ?
N1 C8 C9 122.9(9) . . ?
N1 C8 H8 118.6 . . ?
C9 C8 H8 118.6 . . ?
C10 C9 C8 119.0(10) . . ?
C10 C9 H9 120.5 . . ?
C8 C9 H9 120.5 . . ?
C9 C10 C11 119.2(8) . . ?
C9 C10 H10 120.4 . . ?
C11 C10 H10 120.4 . . ?
C10 C11 C12 119.6(9) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
N1 C12 C11 120.5(8) . . ?
N1 C12 C13 116.5(6) . . ?
C11 C12 C13 123.1(8) . . ?
N2 C13 C14 120.3(8) . . ?
N2 C13 C12 115.2(7) . . ?
C14 C13 C12 124.4(8) . . ?
C15 C14 C13 119.6(9) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C14 C15 C16 120.1(9) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C17 C16 C15 118.3(10) . . ?
C17 C16 H16 120.9 . . ?
C15 C16 H16 120.9 . . ?
N2 C17 C16 122.7(9) . . ?
N2 C17 H17 118.6 . . ?
C16 C17 H17 118.6 . . ?
C24 C21 C22 115.7(7) . . ?
C24 C21 S2 112.9(6) . . ?
C22 C21 S2 109.5(6) . . ?
C24 C21 H21 106.0 . . ?
C22 C21 H21 106.0 . . ?
S2 C21 H21 106.0 . . ?
O6 C22 O7 124.2(7) . . ?
O6 C22 C21 123.6(8) . . ?
O7 C22 C21 111.8(7) . . ?
O7 C23 H23A 109.5 . . ?
O7 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O7 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O8 C25 Re2 177.1(7) . . ?
O9 C26 Re2 179.1(8) . . ?
O10 C27 Re2 176.5(7) . . ?
N3 C28 C29 123.7(7) . . ?
N3 C28 H28 118.1 . . ?
C29 C28 H28 118.1 . . ?
C30 C29 C28 118.6(7) . . ?
C30 C29 H29 120.7 . . ?
C28 C29 H29 120.7 . . ?
C29 C30 C31 119.2(7) . . ?
C29 C30 H30 120.4 . . ?
C31 C30 H30 120.4 . . ?
C30 C31 C32 119.6(7) . . ?
C30 C31 H31 120.2 . . ?
C32 C31 H31 120.2 . . ?
N3 C32 C31 120.7(6) . . ?
N3 C32 C33 115.9(6) . . ?
C31 C32 C33 123.4(6) . . ?
N4 C33 C34 121.2(6) . . ?
N4 C33 C32 116.1(6) . . ?
C34 C33 C32 122.7(6) . . ?
C35 C34 C33 119.5(7) . . ?
C35 C34 H34 120.2 . . ?
C33 C34 H34 120.2 . . ?
C34 C35 C36 119.0(7) . . ?
C34 C35 H35 120.5 . . ?
C36 C35 H35 120.5 . . ?
C35 C36 C37 119.2(7) . . ?
C35 C36 H36 120.4 . . ?
C37 C36 H36 120.4 . . ?
N4 C37 C36 122.3(7) . . ?
N4 C37 H37 118.9 . . ?
C36 C37 H37 118.9 . . ?

_refine_diff_density_max         3.179
_refine_diff_density_min         -3.207
_refine_diff_density_rms         0.178

####################################################################### 
# 
# 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_MW_D125
_database_code_depnum_ccdc_archive 'CCDC 2252066'
loop_
_audit_author_name
_audit_author_address
'Victoria Blair'
;Monash University
Australia
;
_audit_update_record             
;
2023-03-28 deposited with the CCDC.	2024-04-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H17 N2 O5 Re S'
_chemical_formula_sum            'C18 H17 N2 O5 Re S'
_chemical_formula_weight         559.59

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'
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'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   6.5470(4)
_cell_length_b                   18.4883(9)
_cell_length_c                   15.5201(8)
_cell_angle_alpha                90
_cell_angle_beta                 97.050(5)
_cell_angle_gamma                90
_cell_volume                     1864.39(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    4788
_cell_measurement_theta_min      3.4370
_cell_measurement_theta_max      29.6860

_exptl_crystal_description       plate
_exptl_crystal_colour            'pale red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.994
_exptl_crystal_F_000             1080
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    6.662
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70909
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.81a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            18204
_diffrn_reflns_av_unetI/netI     0.0857
_diffrn_reflns_av_R_equivalents  0.0847
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.443
_diffrn_reflns_theta_max         30.785
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.794
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.794
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.794
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4639
_reflns_number_gt                2825
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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_cell_refinement       'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0200P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4639
_refine_ls_number_parameters     246
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0874
_refine_ls_R_factor_gt           0.0409
_refine_ls_wR_factor_ref         0.0827
_refine_ls_wR_factor_gt          0.0706
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_restrained_S_all      0.971
_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
Re1 Re 0.96210(4) 0.49705(2) 0.29047(2) 0.01316(8) Uani 1 1 d . . . . .
S1 S 1.1018(2) 0.50099(9) 0.14848(9) 0.0181(3) Uani 1 1 d . . . . .
O1 O 1.1480(9) 0.2572(2) 0.0772(4) 0.0344(13) Uani 1 1 d . . . . .
O2 O 0.8685(9) 0.2710(2) -0.0185(3) 0.0287(12) Uani 1 1 d . . . . .
O3 O 1.2837(8) 0.3855(2) 0.3668(3) 0.0256(12) Uani 1 1 d . . . . .
O4 O 0.6423(8) 0.3779(2) 0.2411(3) 0.0266(12) Uani 1 1 d . . . . .
O5 O 0.7693(7) 0.5031(3) 0.4616(3) 0.0300(10) Uani 1 1 d . . . . .
N1 N 1.1610(9) 0.5907(3) 0.3208(4) 0.0153(12) Uani 1 1 d . . . . .
N2 N 0.7896(9) 0.5897(3) 0.2333(4) 0.0152(12) Uani 1 1 d . . . . .
C1 C 1.1649(11) 0.4114(3) 0.1105(5) 0.0249(16) Uani 1 1 d . . . . .
H1 H 1.219068 0.381385 0.161790 0.030 Uiso 1 1 calc R U . . .
C2 C 0.9755(12) 0.3742(3) 0.0633(5) 0.0270(16) Uani 1 1 d . . . . .
H2A H 0.861977 0.376943 0.099853 0.032 Uiso 1 1 calc R U . . .
H2B H 0.931320 0.400421 0.008581 0.032 Uiso 1 1 calc R U . . .
C3 C 1.0137(12) 0.2956(3) 0.0426(5) 0.0214(15) Uani 1 1 d . . . . .
C4 C 0.8864(13) 0.1949(4) -0.0410(5) 0.0300(18) Uani 1 1 d . . . . .
H4A H 0.857241 0.164804 0.007988 0.045 Uiso 1 1 calc R U . . .
H4B H 1.026284 0.185107 -0.054246 0.045 Uiso 1 1 calc R U . . .
H4C H 0.787563 0.183678 -0.091931 0.045 Uiso 1 1 calc R U . . .
C5 C 1.3322(13) 0.4189(4) 0.0515(5) 0.0300(17) Uani 1 1 d . . . . .
H5A H 1.280118 0.447484 0.000231 0.045 Uiso 1 1 calc R U . . .
H5B H 1.372823 0.370849 0.033170 0.045 Uiso 1 1 calc R U . . .
H5C H 1.451802 0.443339 0.082889 0.045 Uiso 1 1 calc R U . . .
C6 C 1.1576(12) 0.4268(3) 0.3367(5) 0.0202(16) Uani 1 1 d . . . . .
C7 C 0.7667(11) 0.4226(3) 0.2584(5) 0.0176(15) Uani 1 1 d . . . . .
C8 C 0.8470(10) 0.5032(3) 0.3993(4) 0.0202(12) Uani 1 1 d . . . . .
C9 C 1.3480(11) 0.5876(3) 0.3676(4) 0.0188(15) Uani 1 1 d . . . . .
H9 H 1.396100 0.542283 0.390618 0.023 Uiso 1 1 calc R U . . .
C10 C 1.4750(11) 0.6484(3) 0.3839(4) 0.0211(15) Uani 1 1 d . . . . .
H10 H 1.606086 0.644616 0.417425 0.025 Uiso 1 1 calc R U . . .
C11 C 1.4035(11) 0.7143(3) 0.3495(5) 0.0218(15) Uani 1 1 d . . . . .
H11 H 1.484589 0.756748 0.359440 0.026 Uiso 1 1 calc R U . . .
C12 C 1.2136(11) 0.7171(3) 0.3010(4) 0.0196(14) Uani 1 1 d . . . . .
H12 H 1.164016 0.762042 0.277113 0.023 Uiso 1 1 calc R U . . .
C13 C 1.0919(10) 0.6553(3) 0.2861(4) 0.0151(13) Uani 1 1 d . . . . .
C14 C 0.8884(11) 0.6541(3) 0.2360(4) 0.0156(13) Uani 1 1 d . . . . .
C15 C 0.7945(12) 0.7143(3) 0.1955(4) 0.0223(15) Uani 1 1 d . . . . .
H15 H 0.863278 0.759694 0.199865 0.027 Uiso 1 1 calc R U . . .
C16 C 0.6044(12) 0.7089(3) 0.1494(5) 0.0266(17) Uani 1 1 d . . . . .
H16 H 0.542468 0.749907 0.119942 0.032 Uiso 1 1 calc R U . . .
C17 C 0.5015(12) 0.6430(3) 0.1458(4) 0.0218(15) Uani 1 1 d . . . . .
H17 H 0.368579 0.637908 0.114165 0.026 Uiso 1 1 calc R U . . .
C18 C 0.5994(11) 0.5853(3) 0.1897(4) 0.0176(14) Uani 1 1 d . . . . .
H18 H 0.528990 0.540369 0.189015 0.021 Uiso 1 1 calc R U . . .


_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
Re1 C6 1.901(8) . ?
Re1 C7 1.904(7) . ?
Re1 C8 1.936(6) . ?
Re1 N2 2.180(5) . ?
Re1 N1 2.183(5) . ?
Re1 S1 2.4887(14) . ?
S1 C1 1.822(7) . ?
O1 C3 1.203(8) . ?
O2 C3 1.338(9) . ?
O2 C4 1.458(7) . ?
O3 C6 1.179(9) . ?
O4 C7 1.167(8) . ?
O5 C8 1.147(7) . ?
N1 C9 1.345(9) . ?
N1 C13 1.364(8) . ?
N2 C18 1.345(9) . ?
N2 C14 1.352(8) . ?
C1 C5 1.518(10) . ?
C1 C2 1.524(10) . ?
C2 C3 1.516(9) . ?
C9 C10 1.402(9) . ?
C10 C11 1.387(9) . ?
C11 C12 1.373(10) . ?
C12 C13 1.397(8) . ?
C13 C14 1.458(9) . ?
C14 C15 1.386(8) . ?
C15 C16 1.361(10) . ?
C16 C17 1.390(9) . ?
C17 C18 1.381(9) . ?

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
C6 Re1 C7 90.2(3) . . ?
C6 Re1 C8 91.6(3) . . ?
C7 Re1 C8 87.1(3) . . ?
C6 Re1 N2 169.0(3) . . ?
C7 Re1 N2 99.4(2) . . ?
C8 Re1 N2 94.1(2) . . ?
C6 Re1 N1 96.0(2) . . ?
C7 Re1 N1 173.8(2) . . ?
C8 Re1 N1 92.9(2) . . ?
N2 Re1 N1 74.3(2) . . ?
C6 Re1 S1 92.9(2) . . ?
C7 Re1 S1 95.6(2) . . ?
C8 Re1 S1 174.79(19) . . ?
N2 Re1 S1 81.09(16) . . ?
N1 Re1 S1 83.89(15) . . ?
C1 S1 Re1 112.5(2) . . ?
C3 O2 C4 115.3(5) . . ?
C9 N1 C13 119.1(5) . . ?
C9 N1 Re1 124.2(4) . . ?
C13 N1 Re1 116.6(5) . . ?
C18 N2 C14 118.6(5) . . ?
C18 N2 Re1 124.0(4) . . ?
C14 N2 Re1 117.2(4) . . ?
C5 C1 C2 110.9(6) . . ?
C5 C1 S1 108.7(5) . . ?
C2 C1 S1 111.3(5) . . ?
C3 C2 C1 112.9(6) . . ?
O1 C3 O2 122.2(6) . . ?
O1 C3 C2 126.9(7) . . ?
O2 C3 C2 110.8(6) . . ?
O3 C6 Re1 177.3(6) . . ?
O4 C7 Re1 177.3(6) . . ?
O5 C8 Re1 175.2(6) . . ?
N1 C9 C10 122.9(6) . . ?
C11 C10 C9 118.0(7) . . ?
C12 C11 C10 119.0(6) . . ?
C11 C12 C13 121.3(6) . . ?
N1 C13 C12 119.7(6) . . ?
N1 C13 C14 115.8(5) . . ?
C12 C13 C14 124.5(5) . . ?
N2 C14 C15 120.7(6) . . ?
N2 C14 C13 115.6(5) . . ?
C15 C14 C13 123.7(5) . . ?
C16 C15 C14 120.3(6) . . ?
C15 C16 C17 119.6(6) . . ?
C18 C17 C16 117.6(7) . . ?
N2 C18 C17 123.1(6) . . ?

_refine_diff_density_max         1.288
_refine_diff_density_min         -1.372
_refine_diff_density_rms         0.213

####################################################################### 
# 
# 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_MWDS17
_database_code_depnum_ccdc_archive 'CCDC 2252068'
loop_
_audit_author_name
_audit_author_address
'Victoria Blair'
;Monash University
Australia
;
_audit_update_record             
;
2023-03-28 deposited with the CCDC.	2024-04-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H19 N2 O5 Re S'
_chemical_formula_sum            'C25 H19 N2 O5 Re S'
_chemical_formula_weight         645.68

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'
Re Re -5.2083 5.8923 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.0919(2)
_cell_length_b                   10.3371(2)
_cell_length_c                   14.8397(3)
_cell_angle_alpha                103.819(2)
_cell_angle_beta                 91.764(2)
_cell_angle_gamma                106.969(2)
_cell_volume                     1146.12(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    7218
_cell_measurement_theta_min      4.6200
_cell_measurement_theta_max      76.1150

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.871
_exptl_crystal_F_000             628
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.152
_exptl_crystal_size_mid          0.129
_exptl_crystal_size_min          0.065
_exptl_absorpt_coefficient_mu    11.569
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49446
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.49a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            14838
_diffrn_reflns_av_unetI/netI     0.0581
_diffrn_reflns_av_R_equivalents  0.0576
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         4.631
_diffrn_reflns_theta_max         72.099
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4506
_reflns_number_gt                4267
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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_cell_refinement       'CrysAlisPro 1.171.40.49a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.49a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.49a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0427P)²+2.8653P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4506
_refine_ls_number_parameters     308
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0387
_refine_ls_wR_factor_ref         0.0989
_refine_ls_wR_factor_gt          0.0975
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.064
_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
Re1 Re 0.58942(3) 0.59914(2) 0.81579(2) 0.03052(10) Uani 1 1 d . . . . .
S1 S 0.37731(17) 0.69800(13) 0.75752(9) 0.0329(3) Uani 1 1 d . . . . .
O1 O 0.5167(7) 0.8486(6) 0.5726(4) 0.0574(12) Uani 1 1 d . . . . .
O2 O 0.3177(6) 0.9428(4) 0.6302(3) 0.0424(9) Uani 1 1 d . . . . .
O3 O 0.8556(6) 0.4876(5) 0.8997(3) 0.0463(10) Uani 1 1 d . . . . .
O4 O 0.2819(6) 0.3618(5) 0.8449(5) 0.0656(16) Uani 1 1 d . . . . .
O5 O 0.6212(7) 0.4273(6) 0.6208(4) 0.0646(15) Uani 1 1 d . . . . .
N1 N 0.5850(6) 0.7491(5) 0.9462(3) 0.0293(9) Uani 1 1 d . . . . .
N2 N 0.7749(6) 0.7942(5) 0.8065(3) 0.0322(9) Uani 1 1 d . . . . .
C1 C 0.3114(8) 0.6043(6) 0.6323(4) 0.0389(12) Uani 1 1 d . . . . .
H1 H 0.417204 0.594490 0.601874 0.047 Uiso 1 1 calc R U . . .
C2 C 0.2357(8) 0.6970(7) 0.5887(4) 0.0418(13) Uani 1 1 d . . . . .
H2A H 0.136229 0.713837 0.621410 0.050 Uiso 1 1 calc R U . . .
H2B H 0.193120 0.649392 0.522261 0.050 Uiso 1 1 calc R U . . .
C3 C 0.3752(9) 0.8362(7) 0.5960(4) 0.0429(13) Uani 1 1 d . . . . .
C4 C 0.4363(10) 1.0807(7) 0.6401(5) 0.0521(16) Uani 1 1 d . . . . .
H4A H 0.547976 1.088373 0.671969 0.078 Uiso 1 1 calc R U . . .
H4B H 0.388084 1.150546 0.676956 0.078 Uiso 1 1 calc R U . . .
H4C H 0.453575 1.097251 0.578288 0.078 Uiso 1 1 calc R U . . .
C5 C 0.1827(7) 0.4607(6) 0.6190(4) 0.0367(12) Uani 1 1 d . . . . .
C6 C 0.2074(9) 0.3491(8) 0.5524(5) 0.0470(14) Uani 1 1 d . . . . .
H6 H 0.302028 0.365494 0.515915 0.056 Uiso 1 1 calc R U . . .
C7 C 0.0948(11) 0.2146(8) 0.5392(5) 0.0567(18) Uani 1 1 d . . . . .
H7 H 0.114112 0.138553 0.495154 0.068 Uiso 1 1 calc R U . . .
C8 C -0.0469(10) 0.1913(7) 0.5909(5) 0.0525(17) Uani 1 1 d . . . . .
H8 H -0.127131 0.099964 0.580504 0.063 Uiso 1 1 calc R U . . .
C9 C -0.0697(9) 0.2996(7) 0.6562(5) 0.0484(15) Uani 1 1 d . . . . .
H9 H -0.164422 0.282652 0.692559 0.058 Uiso 1 1 calc R U . . .
C10 C 0.0423(8) 0.4345(6) 0.6709(4) 0.0396(12) Uani 1 1 d . . . . .
H10 H 0.023202 0.509138 0.716402 0.048 Uiso 1 1 calc R U . . .
C11 C 0.7610(7) 0.5321(6) 0.8700(4) 0.0377(12) Uani 1 1 d . . . . .
C12 C 0.3997(8) 0.4482(6) 0.8321(5) 0.0447(15) Uani 1 1 d . . . . .
C13 C 0.6058(9) 0.4884(7) 0.6942(5) 0.0483(16) Uani 1 1 d . . . . .
C14 C 0.4881(7) 0.7230(6) 1.0147(4) 0.0365(12) Uani 1 1 d . . . . .
H14 H 0.410046 0.631576 1.007351 0.044 Uiso 1 1 calc R U . . .
C15 C 0.4975(8) 0.8258(7) 1.0967(4) 0.0416(13) Uani 1 1 d . . . . .
H15 H 0.427414 0.803346 1.144404 0.050 Uiso 1 1 calc R U . . .
C16 C 0.6077(8) 0.9592(7) 1.1088(4) 0.0395(13) Uani 1 1 d . . . . .
H16 H 0.616466 1.029222 1.165016 0.047 Uiso 1 1 calc R U . . .
C17 C 0.7075(7) 0.9901(6) 1.0364(4) 0.0332(11) Uani 1 1 d . . . . .
C18 C 0.8210(8) 1.1279(6) 1.0403(5) 0.0435(14) Uani 1 1 d . . . . .
H18 H 0.834377 1.202246 1.094686 0.052 Uiso 1 1 calc R U . . .
C19 C 0.9092(8) 1.1521(6) 0.9663(5) 0.0440(14) Uani 1 1 d . . . . .
H19 H 0.981430 1.244200 0.969566 0.053 Uiso 1 1 calc R U . . .
C20 C 0.8966(7) 1.0427(6) 0.8836(4) 0.0350(12) Uani 1 1 d . . . . .
C21 C 0.9843(7) 1.0604(7) 0.8051(5) 0.0474(16) Uani 1 1 d . . . . .
H21 H 1.055445 1.150703 0.803388 0.057 Uiso 1 1 calc R U . . .
C22 C 0.9672(8) 0.9487(8) 0.7321(5) 0.0479(15) Uani 1 1 d . . . . .
H22 H 1.026795 0.960675 0.679013 0.057 Uiso 1 1 calc R U . . .
C23 C 0.8621(7) 0.8154(7) 0.7342(4) 0.0389(12) Uani 1 1 d . . . . .
H23 H 0.852892 0.737983 0.682569 0.047 Uiso 1 1 calc R U . . .
C24 C 0.7893(6) 0.9058(5) 0.8805(4) 0.0295(10) Uani 1 1 d . . . . .
C25 C 0.6917(6) 0.8814(5) 0.9564(4) 0.0284(10) 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
Re1 C12 1.912(7) . ?
Re1 C13 1.924(7) . ?
Re1 C11 1.953(6) . ?
Re1 N2 2.172(5) . ?
Re1 N1 2.180(4) . ?
Re1 S1 2.4683(12) . ?
S1 C1 1.858(6) . ?
O1 C3 1.187(8) . ?
O2 C3 1.318(8) . ?
O2 C4 1.438(8) . ?
O3 C11 1.129(7) . ?
O4 C12 1.156(8) . ?
O5 C13 1.151(9) . ?
N1 C14 1.333(7) . ?
N1 C25 1.357(7) . ?
N2 C23 1.328(7) . ?
N2 C24 1.363(7) . ?
C1 C5 1.508(8) . ?
C1 C2 1.525(8) . ?
C2 C3 1.525(9) . ?
C5 C10 1.389(9) . ?
C5 C6 1.396(9) . ?
C6 C7 1.387(11) . ?
C7 C8 1.393(12) . ?
C8 C9 1.356(11) . ?
C9 C10 1.385(9) . ?
C14 C15 1.395(9) . ?
C15 C16 1.372(10) . ?
C16 C17 1.406(9) . ?
C17 C25 1.400(7) . ?
C17 C18 1.439(9) . ?
C18 C19 1.361(10) . ?
C19 C20 1.434(9) . ?
C20 C21 1.404(9) . ?
C20 C24 1.417(7) . ?
C21 C22 1.352(11) . ?
C22 C23 1.401(9) . ?
C24 C25 1.425(8) . ?

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
C12 Re1 C13 90.0(3) . . ?
C12 Re1 C11 92.6(2) . . ?
C13 Re1 C11 89.9(2) . . ?
C12 Re1 N2 169.5(2) . . ?
C13 Re1 N2 97.2(3) . . ?
C11 Re1 N2 95.1(2) . . ?
C12 Re1 N1 96.8(2) . . ?
C13 Re1 N1 172.3(2) . . ?
C11 Re1 N1 93.5(2) . . ?
N2 Re1 N1 75.62(17) . . ?
C12 Re1 S1 88.79(17) . . ?
C13 Re1 S1 94.06(18) . . ?
C11 Re1 S1 175.87(17) . . ?
N2 Re1 S1 83.05(12) . . ?
N1 Re1 S1 82.43(11) . . ?
C1 S1 Re1 107.10(19) . . ?
C3 O2 C4 117.0(5) . . ?
C14 N1 C25 118.3(5) . . ?
C14 N1 Re1 126.4(4) . . ?
C25 N1 Re1 115.3(4) . . ?
C23 N2 C24 118.7(5) . . ?
C23 N2 Re1 126.5(4) . . ?
C24 N2 Re1 114.6(3) . . ?
C5 C1 C2 111.4(5) . . ?
C5 C1 S1 112.4(4) . . ?
C2 C1 S1 106.6(4) . . ?
C1 C2 C3 109.6(5) . . ?
O1 C3 O2 123.6(6) . . ?
O1 C3 C2 125.1(6) . . ?
O2 C3 C2 111.3(5) . . ?
C10 C5 C6 118.8(6) . . ?
C10 C5 C1 122.9(5) . . ?
C6 C5 C1 118.4(6) . . ?
C7 C6 C5 120.5(7) . . ?
C6 C7 C8 119.7(6) . . ?
C9 C8 C7 119.6(7) . . ?
C8 C9 C10 121.4(7) . . ?
C9 C10 C5 120.0(6) . . ?
O3 C11 Re1 177.0(5) . . ?
O4 C12 Re1 176.6(7) . . ?
O5 C13 Re1 176.9(7) . . ?
N1 C14 C15 122.1(6) . . ?
C16 C15 C14 120.2(6) . . ?
C15 C16 C17 118.6(5) . . ?
C25 C17 C16 117.8(5) . . ?
C25 C17 C18 119.1(6) . . ?
C16 C17 C18 123.0(5) . . ?
C19 C18 C17 120.1(6) . . ?
C18 C19 C20 122.0(5) . . ?
C21 C20 C24 117.0(6) . . ?
C21 C20 C19 124.9(6) . . ?
C24 C20 C19 118.1(6) . . ?
C22 C21 C20 119.9(6) . . ?
C21 C22 C23 120.3(6) . . ?
N2 C23 C22 121.9(6) . . ?
N2 C24 C20 122.3(5) . . ?
N2 C24 C25 117.8(5) . . ?
C20 C24 C25 119.9(5) . . ?
N1 C25 C17 122.9(5) . . ?
N1 C25 C24 116.5(5) . . ?
C17 C25 C24 120.6(5) . . ?

_refine_diff_density_max         1.651
_refine_diff_density_min         -1.876
_refine_diff_density_rms         0.143

####################################################################### 
# 
# 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_MX88_20
_database_code_depnum_ccdc_archive 'CCDC 2252067'
loop_
_audit_author_name
_audit_author_address
'Victoria Blair'
;Monash University
Australia
;
_audit_update_record             
;
2023-03-28 deposited with the CCDC.	2024-04-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H17 N2 O5 Re S'
_chemical_formula_sum            'C20 H17 N2 O5 Re S'
_chemical_formula_weight         583.61

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'
Re Re -5.2083 5.8923 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   6.38600(10)
_cell_length_b                   20.3549(2)
_cell_length_c                   15.3475(2)
_cell_angle_alpha                90
_cell_angle_beta                 100.4170(10)
_cell_angle_gamma                90
_cell_volume                     1962.08(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    17421
_cell_measurement_theta_min      5.1960
_cell_measurement_theta_max      77.0190

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.976
_exptl_crystal_F_000             1128
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.187
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.010

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 0 0.0151
0 -1 0 0.0151
-1 0 0 0.0998
1 0 0 0.0828
0 0 1 0.0045
0 0 -1 0.0055

_exptl_absorpt_coefficient_mu    13.424
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.48623
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.81a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            39801
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_av_R_equivalents  0.0708
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.646
_diffrn_reflns_theta_max         77.184
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4137
_reflns_number_gt                3887
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0633P)²+13.8310P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4137
_refine_ls_number_parameters     264
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0492
_refine_ls_wR_factor_ref         0.1298
_refine_ls_wR_factor_gt          0.1281
_refine_ls_goodness_of_fit_ref   1.161
_refine_ls_restrained_S_all      1.161
_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
Re1 Re 0.02860(4) 0.46090(2) 0.79236(2) 0.02447(13) Uani 1 1 d . . . . .
S1 S 0.1552(3) 0.48480(9) 0.65225(11) 0.0327(4) Uani 1 1 d . . . . .
O1 O -0.3297(8) 0.3661(3) 0.7125(4) 0.0378(12) Uani 1 1 d . . . . .
O2 O 0.3340(8) 0.3451(3) 0.8402(4) 0.0369(12) Uani 1 1 d . . . . .
O3 O -0.1296(8) 0.4355(3) 0.9666(3) 0.0319(10) Uani 1 1 d . . . . .
O4 O 0.1843(11) 0.2770(3) 0.5220(5) 0.0544(16) Uani 1 1 d . . . . .
O5 O -0.1465(11) 0.2945(3) 0.4500(5) 0.0583(17) Uani 1 1 d . . . . .
N1 N -0.1389(9) 0.5533(3) 0.7593(4) 0.0262(11) Uani 1 1 d . . . . .
N2 N 0.2558(9) 0.5366(3) 0.8476(4) 0.0243(11) Uani 1 1 d . . . . .
C1 C 0.2030(16) 0.4088(5) 0.5927(6) 0.048(2) Uani 1 1 d . . . . .
H1 H 0.270952 0.375724 0.637129 0.058 Uiso 1 1 calc R U . . .
C2 C 0.0029(14) 0.3796(4) 0.5413(6) 0.0456(19) Uani 1 1 d . . . . .
H2A H -0.052456 0.408807 0.490828 0.055 Uiso 1 1 calc R U . . .
H2B H -0.105414 0.377548 0.579941 0.055 Uiso 1 1 calc R U . . .
C3 C 0.0336(15) 0.3118(4) 0.5065(6) 0.0437(19) Uani 1 1 d . . . . .
C4 C -0.1431(19) 0.2283(5) 0.4183(7) 0.062(3) Uani 1 1 d . . . . .
H4A H -0.026249 0.223289 0.385261 0.093 Uiso 1 1 calc R U . . .
H4B H -0.278583 0.218472 0.379261 0.093 Uiso 1 1 calc R U . . .
H4C H -0.121973 0.197912 0.468644 0.093 Uiso 1 1 calc R U . . .
C5 C 0.3602(16) 0.4255(5) 0.5316(6) 0.054(2) Uani 1 1 d . . . . .
H5A H 0.408646 0.384920 0.507226 0.081 Uiso 1 1 calc R U . . .
H5B H 0.482787 0.448849 0.565373 0.081 Uiso 1 1 calc R U . . .
H5C H 0.289804 0.453511 0.483049 0.081 Uiso 1 1 calc R U . . .
C6 C -0.1929(11) 0.4012(4) 0.7396(5) 0.0296(14) Uani 1 1 d . . . . .
C7 C 0.2172(10) 0.3873(3) 0.8210(4) 0.0258(13) Uani 1 1 d . . . . .
C8 C -0.0708(10) 0.4473(3) 0.9031(5) 0.0244(13) Uani 1 1 d . . . . .
C9 C -0.3346(11) 0.5615(4) 0.7127(5) 0.0300(14) Uani 1 1 d . . . . .
H9 H -0.416431 0.523456 0.693642 0.036 Uiso 1 1 calc R U . . .
C10 C -0.4265(12) 0.6235(4) 0.6901(5) 0.0337(15) Uani 1 1 d . . . . .
H10 H -0.565949 0.626717 0.656012 0.040 Uiso 1 1 calc R U . . .
C11 C -0.3130(12) 0.6791(4) 0.7177(5) 0.0363(16) Uani 1 1 d . . . . .
H11 H -0.373007 0.721261 0.703430 0.044 Uiso 1 1 calc R U . . .
C12 C -0.1051(12) 0.6728(4) 0.7677(5) 0.0351(16) Uani 1 1 d . . . . .
C13 C -0.0246(11) 0.6091(3) 0.7857(4) 0.0277(13) Uani 1 1 d . . . . .
C14 C 0.1853(11) 0.6001(3) 0.8348(4) 0.0281(13) Uani 1 1 d . . . . .
C15 C 0.3115(11) 0.6544(3) 0.8670(4) 0.0284(14) Uani 1 1 d . . . . .
C16 C 0.5171(12) 0.6419(4) 0.9151(5) 0.0323(15) Uani 1 1 d . . . . .
H16 H 0.606903 0.677275 0.938650 0.039 Uiso 1 1 calc R U . . .
C17 C 0.5861(11) 0.5788(4) 0.9277(4) 0.0302(14) Uani 1 1 d . . . . .
H17 H 0.724132 0.569800 0.960407 0.036 Uiso 1 1 calc R U . . .
C18 C 0.4524(11) 0.5273(4) 0.8921(4) 0.0268(13) Uani 1 1 d . . . . .
H18 H 0.504650 0.483625 0.900056 0.032 Uiso 1 1 calc R U . . .
C19 C 0.0279(13) 0.7276(4) 0.8005(5) 0.0407(18) Uani 1 1 d . . . . .
H19 H -0.024782 0.770948 0.788787 0.049 Uiso 1 1 calc R U . . .
C20 C 0.2257(13) 0.7189(4) 0.8476(5) 0.0387(17) Uani 1 1 d . . . . .
H20 H 0.309586 0.756169 0.868286 0.046 Uiso 1 1 calc R U . . .


_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
Re1 C7 1.923(7) . ?
Re1 C6 1.929(7) . ?
Re1 C8 1.938(7) . ?
Re1 N1 2.178(6) . ?
Re1 N2 2.180(5) . ?
Re1 S1 2.4785(18) . ?
S1 C1 1.850(10) . ?
O1 C6 1.147(9) . ?
O2 C7 1.140(8) . ?
O3 C8 1.133(8) . ?
O4 C3 1.184(11) . ?
O5 C3 1.356(11) . ?
O5 C4 1.434(12) . ?
N1 C9 1.333(9) . ?
N1 C13 1.370(9) . ?
N2 C18 1.330(9) . ?
N2 C14 1.371(9) . ?
C1 C2 1.497(13) . ?
C1 C5 1.531(12) . ?
C2 C3 1.505(12) . ?
C9 C10 1.408(10) . ?
C10 C11 1.368(11) . ?
C11 C12 1.414(11) . ?
C12 C13 1.403(10) . ?
C12 C19 1.437(11) . ?
C13 C14 1.426(10) . ?
C14 C15 1.405(10) . ?
C15 C16 1.408(10) . ?
C15 C20 1.432(10) . ?
C16 C17 1.360(11) . ?
C17 C18 1.399(10) . ?
C19 C20 1.349(12) . ?

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 Re1 C6 89.2(3) . . ?
C7 Re1 C8 88.8(3) . . ?
C6 Re1 C8 86.9(3) . . ?
C7 Re1 N1 170.8(3) . . ?
C6 Re1 N1 98.9(3) . . ?
C8 Re1 N1 95.9(2) . . ?
C7 Re1 N2 96.7(3) . . ?
C6 Re1 N2 174.1(2) . . ?
C8 Re1 N2 93.4(2) . . ?
N1 Re1 N2 75.2(2) . . ?
C7 Re1 S1 93.57(19) . . ?
C6 Re1 S1 95.1(2) . . ?
C8 Re1 S1 176.87(19) . . ?
N1 Re1 S1 81.48(15) . . ?
N2 Re1 S1 84.28(16) . . ?
C1 S1 Re1 111.9(3) . . ?
C3 O5 C4 113.5(8) . . ?
C9 N1 C13 116.9(6) . . ?
C9 N1 Re1 127.3(5) . . ?
C13 N1 Re1 115.7(5) . . ?
C18 N2 C14 117.6(6) . . ?
C18 N2 Re1 126.8(5) . . ?
C14 N2 Re1 115.6(5) . . ?
C2 C1 C5 110.9(7) . . ?
C2 C1 S1 113.0(7) . . ?
C5 C1 S1 107.6(6) . . ?
C1 C2 C3 113.4(8) . . ?
O4 C3 O5 122.5(8) . . ?
O4 C3 C2 129.1(9) . . ?
O5 C3 C2 108.4(8) . . ?
O1 C6 Re1 176.1(6) . . ?
O2 C7 Re1 177.4(6) . . ?
O3 C8 Re1 175.8(6) . . ?
N1 C9 C10 123.5(7) . . ?
C11 C10 C9 119.4(7) . . ?
C10 C11 C12 119.1(7) . . ?
C13 C12 C11 117.7(7) . . ?
C13 C12 C19 118.4(7) . . ?
C11 C12 C19 123.9(7) . . ?
N1 C13 C12 123.4(7) . . ?
N1 C13 C14 116.7(6) . . ?
C12 C13 C14 119.9(7) . . ?
N2 C14 C15 122.6(6) . . ?
N2 C14 C13 116.7(6) . . ?
C15 C14 C13 120.7(6) . . ?
C14 C15 C16 117.6(6) . . ?
C14 C15 C20 118.3(7) . . ?
C16 C15 C20 124.1(7) . . ?
C17 C16 C15 119.5(7) . . ?
C16 C17 C18 119.5(7) . . ?
N2 C18 C17 123.1(6) . . ?
C20 C19 C12 121.5(8) . . ?
C19 C20 C15 121.2(7) . . ?

_refine_diff_density_max         2.202
_refine_diff_density_min         -1.526
_refine_diff_density_rms         0.197

