# Supplementary Information (SI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 2026

####################################################################### 
# 
# 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_32
_database_code_depnum_ccdc_archive 'CCDC 2498557'
loop_
_audit_author_name
_audit_author_address
'Radoslaw Kaminski'
;University of Warsaw
Poland
;
_audit_update_record             
;
2025-10-28 deposited with the CCDC.	2026-05-25 downloaded from the CCDC.
;
#=======================================================================

# CHEMICAL DATA

_chemical_formula_moiety         'C24 H22 N3 O4 Rh S'
_chemical_formula_sum            'C24 H22 N3 O4 Rh S'
_chemical_formula_weight         551.42

#=======================================================================

# CRYSTAL DATA

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_Int_Tables_number      61

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z
5 -x,-y,-z
6 x+1/2,y,-z+1/2
7 x,-y+1/2,z+1/2
8 -x+1/2,y+1/2,z

_cell_length_a                   10.288(2)
_cell_length_b                   15.184(3)
_cell_length_c                   27.605(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4312.1(15)
_cell_formula_units_Z            8

_cell_measurement_reflns_used    13618
_cell_measurement_theta_min      3.15
_cell_measurement_theta_max      75.84
_cell_measurement_temperature    100

_exptl_crystal_density_diffrn    1.6988
_exptl_crystal_F_000             2240

_exptl_absorpt_coefficient_mu    7.639
_exptl_crystal_description       'chipped-off plate'
_exptl_crystal_size_max          0.072
_exptl_crystal_size_mid          0.055
_exptl_crystal_size_min          0.015
_exptl_crystal_colour            colourless
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.144a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.693
_exptl_absorpt_correction_T_max  1.000

#=======================================================================

# EXPERIMENTAL DATA

_diffrn_ambient_temperature      100
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5373
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            35477
_diffrn_reflns_theta_min         3.2
_diffrn_reflns_theta_max         76.35
_diffrn_reflns_theta_full        76.35
_diffrn_measured_fraction_theta_max 1
_diffrn_measured_fraction_theta_full 1
_diffrn_reflns_av_R_equivalents  0.0655
_diffrn_reflns_av_unetI/netI     0.0282
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_radiation_probe          X-ray

#=======================================================================

# REFINEMENT DATA

_atom_sites_solution_primary     dual

_reflns_number_total             4499
_reflns_number_gt                3715
_reflns_threshold_expression     I>3σ(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0550
_refine_ls_wR_factor_gt          0.1253
_refine_ls_R_factor_all          0.0665
_refine_ls_wR_factor_ref         0.1300
_refine_ls_goodness_of_fit_ref   2.7349
_refine_ls_goodness_of_fit_gt    2.9204
_refine_ls_number_reflns         4499
_refine_ls_number_parameters     280
_refine_ls_number_restraints     2
_refine_ls_number_constraints    106
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.020804P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_shift/su_max          0.0084
_refine_ls_shift/su_mean         0.0003
_refine_diff_density_max         4.05
_refine_diff_density_min         -3.01
_refine_ls_extinction_method     none

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
C 0.0181 0.0091 'International Tables Vol C tables 4.2.6.8 and 6.1.1.4' 2.31
20.843901 1.02 10.2075 1.5886 0.5687 0.865 51.651199 0.2156
H 0.0000 0.0000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.4'
0.493002 10.5109 0.322912 26.1257 0.140191 3.14236 0.04081 57.799702 0.003038
N 0.0311 0.0180 'International Tables Vol C tables 4.2.6.8 and 6.1.1.4' 12.2126
0.0057 3.1322 9.8933 2.0125 28.997499 1.1663 0.5826 -11.529
O 0.0492 0.0322 'International Tables Vol C tables 4.2.6.8 and 6.1.1.4' 3.0485
13.2771 2.2868 5.7011 1.5463 0.3239 0.867 32.908901 0.2508
Rh 0.0927 3.6045 'International Tables Vol C tables 4.2.6.8 and 6.1.1.4'
19.2957 0.751536 14.3501 8.21758 4.73425 25.874901 1.28918 98.606201 5.328
S 0.3331 0.5567 'International Tables Vol C tables 4.2.6.8 and 6.1.1.4' 6.9053
1.4679 5.2034 22.215099 1.4379 0.2536 1.5863 56.172001 0.8669

_computing_data_collection       
'CrysAlisPro system (CCD 43.136a (release 23-08-2024))'
_computing_cell_refinement       'CrysAlisPro 1.171.43.144a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.144a (Rigaku OD, 2024)'

loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_site_symmetry_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
N3 . O2 . 1 0.001
N3 . O3 . 1 0.001
N3 . O4 . 1 0.001


#=======================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.22269(3) 0.68566(2) 0.384610(12) Uani 0.01857(11) 8 1 d . . .
N1 N 0.3881(4) 0.6238(3) 0.40861(14) Uani 0.0194(11) 8 1 d . . .
C1 C 0.3924(5) 0.5448(3) 0.43045(18) Uani 0.0250(14) 8 1 d . . .
C2 C 0.5081(6) 0.5029(4) 0.44011(18) Uani 0.0281(15) 8 1 d . . .
C3 C 0.6237(5) 0.5422(4) 0.42641(19) Uani 0.0264(14) 8 1 d . . .
C4 C 0.6200(5) 0.6223(3) 0.40365(18) Uani 0.0224(13) 8 1 d . . .
C5 C 0.5007(5) 0.6640(3) 0.39474(17) Uani 0.0201(13) 8 1 d . . .
C6 C 0.4817(4) 0.7490(3) 0.37173(17) Uani 0.0203(13) 8 1 d . . .
C7 C 0.3513(4) 0.7746(3) 0.36301(17) Uani 0.0197(13) 8 1 d . . .
C8 C 0.3286(5) 0.8566(3) 0.34233(18) Uani 0.0224(13) 8 1 d . . .
C9 C 0.4311(5) 0.9138(3) 0.33147(19) Uani 0.0258(14) 8 1 d . . .
C10 C 0.5588(5) 0.8877(4) 0.34021(19) Uani 0.0274(15) 8 1 d . . .
C11 C 0.5844(5) 0.8061(4) 0.36001(18) Uani 0.0242(14) 8 1 d . . .
H1 H 0.312429 0.516766 0.439583 Uiso 0.03 8 1 d . . .
H2 H 0.508605 0.446915 0.456231 Uiso 0.0337 8 1 d . . .
H3 H 0.705242 0.513724 0.432756 Uiso 0.0317 8 1 d . . .
H4 H 0.699539 0.650045 0.393727 Uiso 0.0268 8 1 d . . .
H8 H 0.241038 0.874383 0.335372 Uiso 0.0269 8 1 d . . .
H9 H 0.413478 0.970857 0.318026 Uiso 0.0309 8 1 d . . .
H10 H 0.629249 0.926699 0.332435 Uiso 0.0329 8 1 d . . .
H11 H 0.67254 0.788267 0.365785 Uiso 0.029 8 1 d . . .
N3 N -0.0073(4) 0.5624(4) 0.4181(2) Uani 0.0563(10) 8 1 d . . .
C12 C -0.0021(5) 0.8109(4) 0.3671(2) Uani 0.0268(15) 8 1 d . . .
C13 C -0.0914(5) 0.8562(4) 0.3394(2) Uani 0.0274(15) 8 1 d . . .
C14 C -0.1045(5) 0.8354(4) 0.2908(2) Uani 0.0271(15) 8 1 d . . .
C15 C -0.0266(5) 0.7699(4) 0.27102(19) Uani 0.0261(15) 8 1 d . . .
C16 C 0.0647(4) 0.7283(3) 0.30050(18) Uani 0.0213(13) 8 1 d . . .
C17 C 0.1569(4) 0.6618(3) 0.28363(18) Uani 0.0215(13) 8 1 d . . .
C18 C 0.2437(4) 0.6298(3) 0.31892(17) Uani 0.0201(13) 8 1 d . . .
C19 C 0.3344(5) 0.5665(3) 0.30523(18) Uani 0.0220(13) 8 1 d . . .
C20 C 0.3403(5) 0.5366(3) 0.25770(19) Uani 0.0247(14) 8 1 d . . .
C21 C 0.2546(5) 0.5697(4) 0.22281(18) Uani 0.0261(14) 8 1 d . . .
C24 C 0.2280(7) 0.6768(5) 0.5113(2) Uani 0.044(2) 8 1 d . . .
H12 H 0.004732 0.824302 0.400961 Uiso 0.0322 8 1 d . . .
H13 H -0.143874 0.90163 0.353675 Uiso 0.0329 8 1 d . . .
H14 H -0.166702 0.865908 0.271008 Uiso 0.0325 8 1 d . . .
H15 H -0.035489 0.753577 0.23759 Uiso 0.0314 8 1 d . . .
H19 H 0.393496 0.543231 0.328888 Uiso 0.0264 8 1 d . . .
H20 H 0.403524 0.49309 0.248765 Uiso 0.0296 8 1 d . . .
H21 H 0.259317 0.549364 0.189923 Uiso 0.0313 8 1 d . . .
H22 H 0.103073 0.654522 0.212444 Uiso 0.0317 8 1 d . . .
S1 S 0.20076(11) 0.75594(9) 0.46414(4) Uani 0.0263(3) 8 1 d . . .
O1 O 0.0782(4) 0.8028(3) 0.47694(14) Uani 0.0313(12) 8 1 d . . .
C22 C 0.1628(5) 0.6320(3) 0.23612(19) Uani 0.0264(14) 8 1 d . . .
C23 C 0.3314(6) 0.8299(5) 0.4762(2) Uani 0.044(2) 8 1 d . . .
H23a H 0.41155 0.797661 0.477685 Uiso 0.0527 8 1 d . . .
H23b H 0.336349 0.873081 0.450877 Uiso 0.0527 8 1 d . . .
H23c H 0.316647 0.858918 0.506648 Uiso 0.0527 8 1 d . . .
H24a H 0.316406 0.656654 0.509984 Uiso 0.053 8 1 d . . .
H24b H 0.211849 0.703632 0.542218 Uiso 0.053 8 1 d . . .
H24c H 0.170361 0.627686 0.506992 Uiso 0.053 8 1 d . . .
O2 O 0.1108(4) 0.5750(4) 0.4165(2) Uani 0.0563(10) 8 1 d . . .
O3 O -0.0534(5) 0.5012(4) 0.4417(2) Uani 0.0563(10) 8 1 d . . .
O4 O -0.0757(5) 0.6083(4) 0.3917(2) Uani 0.0563(10) 8 1 d . . .
N2 N 0.0757(4) 0.7485(3) 0.34821(16) Uani 0.0226(11) 8 1 d . . .


#=======================================================================

# MOLECULAR GEOMETRY

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Rh1 N1 . . 2.054(4) ?
Rh1 C7 . . 1.982(5) ?
Rh1 C18 . . 2.014(5) ?
Rh1 S1 . . 2.4514(16) ?
Rh1 N2 . . 2.051(4) ?
N1 C1 . . 1.343(7) ?
N1 C5 . . 1.364(6) ?
C1 C2 . . 1.375(8) ?
C1 H1 . . 0.96 ?
C2 C3 . . 1.383(8) ?
C2 H2 . . 0.96 ?
C3 C4 . . 1.370(7) ?
C3 H3 . . 0.96 ?
C4 C5 . . 1.403(7) ?
C4 H4 . . 0.96 ?
C5 C6 . . 1.451(7) ?
C6 C7 . . 1.417(6) ?
C6 C11 . . 1.404(7) ?
C7 C8 . . 1.390(7) ?
C8 C9 . . 1.398(7) ?
C8 H8 . . 0.96 ?
C9 C10 . . 1.393(7) ?
C9 H9 . . 0.96 ?
C10 C11 . . 1.380(8) ?
C10 H10 . . 0.96 ?
C11 H11 . . 0.96 ?
N3 O2 . . 1.230(6) ?
N3 O3 . . 1.231(8) ?
N3 O4 . . 1.230(8) ?
C12 C13 . . 1.378(7) ?
C12 H12 . . 0.96 ?
C12 N2 . . 1.345(7) ?
C13 C14 . . 1.386(8) ?
C13 H13 . . 0.96 ?
C14 C15 . . 1.389(8) ?
C14 H14 . . 0.96 ?
C15 C16 . . 1.395(7) ?
C15 H15 . . 0.96 ?
C16 C17 . . 1.461(7) ?
C16 N2 . . 1.357(7) ?
C17 C18 . . 1.408(7) ?
C17 C22 . . 1.389(7) ?
C18 C19 . . 1.392(7) ?
C19 C20 . . 1.390(7) ?
C19 H19 . . 0.96 ?
C20 C21 . . 1.399(7) ?
C20 H20 . . 0.96 ?
C21 H21 . . 0.96 ?
C21 C22 . . 1.386(7) ?
C24 H24a . . 0.96 ?
C24 H24b . . 0.96 ?
C24 H24c . . 0.96 ?
H22 C22 . . 0.96 ?
S1 O1 . . 1.491(4) ?
S1 C23 . . 1.783(7) ?
C23 H23a . . 0.96 ?
C23 H23b . . 0.96 ?
C23 H23c . . 0.96 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 Rh1 C7 . . . 81.71(18) ?
N1 Rh1 C18 . . . 90.51(17) ?
N1 Rh1 S1 . . . 89.23(12) ?
N1 Rh1 N2 . . . 169.05(16) ?
C7 Rh1 C18 . . . 86.82(19) ?
C7 Rh1 S1 . . . 91.96(14) ?
C7 Rh1 N2 . . . 91.59(18) ?
C18 Rh1 S1 . . . 178.78(14) ?
C18 Rh1 N2 . . . 80.43(18) ?
S1 Rh1 N2 . . . 99.70(13) ?
Rh1 N1 C1 . . . 125.5(3) ?
Rh1 N1 C5 . . . 114.1(3) ?
C1 N1 C5 . . . 119.9(4) ?
N1 C1 C2 . . . 121.9(5) ?
N1 C1 H1 . . . 119.06 ?
C2 C1 H1 . . . 119.06 ?
C1 C2 C3 . . . 119.5(5) ?
C1 C2 H2 . . . 120.27 ?
C3 C2 H2 . . . 120.27 ?
C2 C3 C4 . . . 119.0(5) ?
C2 C3 H3 . . . 120.5 ?
C4 C3 H3 . . . 120.5 ?
C3 C4 C5 . . . 120.3(5) ?
C3 C4 H4 . . . 119.83 ?
C5 C4 H4 . . . 119.83 ?
N1 C5 C4 . . . 119.4(4) ?
N1 C5 C6 . . . 114.0(4) ?
C4 C5 C6 . . . 126.6(4) ?
C5 C6 C7 . . . 116.5(4) ?
C5 C6 C11 . . . 123.2(4) ?
C7 C6 C11 . . . 120.2(5) ?
Rh1 C7 C6 . . . 113.2(4) ?
Rh1 C7 C8 . . . 128.5(4) ?
C6 C7 C8 . . . 118.3(4) ?
C7 C8 C9 . . . 121.2(5) ?
C7 C8 H8 . . . 119.39 ?
C9 C8 H8 . . . 119.39 ?
C8 C9 C10 . . . 119.8(5) ?
C8 C9 H9 . . . 120.08 ?
C10 C9 H9 . . . 120.08 ?
C9 C10 C11 . . . 120.2(5) ?
C9 C10 H10 . . . 119.89 ?
C11 C10 H10 . . . 119.89 ?
C6 C11 C10 . . . 120.2(5) ?
C6 C11 H11 . . . 119.92 ?
C10 C11 H11 . . . 119.92 ?
O2 N3 O3 . . . 121.2(6) ?
O2 N3 O4 . . . 117.1(6) ?
O3 N3 O4 . . . 121.4(5) ?
C13 C12 H12 . . . 118.87 ?
C13 C12 N2 . . . 122.3(5) ?
H12 C12 N2 . . . 118.87 ?
C12 C13 C14 . . . 119.2(5) ?
C12 C13 H13 . . . 120.41 ?
C14 C13 H13 . . . 120.41 ?
C13 C14 C15 . . . 119.2(5) ?
C13 C14 H14 . . . 120.41 ?
C15 C14 H14 . . . 120.41 ?
C14 C15 C16 . . . 118.9(5) ?
C14 C15 H15 . . . 120.53 ?
C16 C15 H15 . . . 120.53 ?
C15 C16 C17 . . . 124.4(5) ?
C15 C16 N2 . . . 121.3(4) ?
C17 C16 N2 . . . 114.3(4) ?
C16 C17 C18 . . . 115.4(4) ?
C16 C17 C22 . . . 123.7(4) ?
C18 C17 C22 . . . 120.9(5) ?
Rh1 C18 C17 . . . 114.2(3) ?
Rh1 C18 C19 . . . 127.4(4) ?
C17 C18 C19 . . . 118.4(4) ?
C18 C19 C20 . . . 120.7(4) ?
C18 C19 H19 . . . 119.63 ?
C20 C19 H19 . . . 119.63 ?
C19 C20 C21 . . . 120.4(5) ?
C19 C20 H20 . . . 119.81 ?
C21 C20 H20 . . . 119.81 ?
C20 C21 H21 . . . 120.28 ?
C20 C21 C22 . . . 119.4(5) ?
H21 C21 C22 . . . 120.28 ?
H24a C24 H24b . . . 109.47 ?
H24a C24 H24c . . . 109.47 ?
H24b C24 H24c . . . 109.47 ?
Rh1 S1 O1 . . . 119.86(16) ?
Rh1 S1 C23 . . . 111.9(2) ?
O1 S1 C23 . . . 107.0(3) ?
C17 C22 C21 . . . 120.2(5) ?
C17 C22 H22 . . . 119.92 ?
C21 C22 H22 . . . 119.92 ?
S1 C23 H23a . . . 109.47 ?
S1 C23 H23b . . . 109.47 ?
S1 C23 H23c . . . 109.47 ?
H23a C23 H23b . . . 109.47 ?
H23a C23 H23c . . . 109.47 ?
H23b C23 H23c . . . 109.47 ?
Rh1 N2 C12 . . . 125.2(4) ?
Rh1 N2 C16 . . . 115.6(3) ?
C12 N2 C16 . . . 119.0(4) ?
####################################################################### 
# 
# 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_44
_database_code_depnum_ccdc_archive 'CCDC 2498558'
loop_
_audit_author_name
_audit_author_address
'Radoslaw Kaminski'
;University of Warsaw
Poland
;
_audit_update_record             
;
2025-10-28 deposited with the CCDC.	2026-05-25 downloaded from the CCDC.
;
#=======================================================================

# CHEMICAL DATA

_chemical_formula_moiety         'C24 H22 N3 O4 Rh S'
_chemical_formula_sum            'C24 H22 N3 O4 Rh S'
_chemical_formula_weight         551.42

#=======================================================================

# CRYSTAL DATA

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_Int_Tables_number      61

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z
5 -x,-y,-z
6 x+1/2,y,-z+1/2
7 x,-y+1/2,z+1/2
8 -x+1/2,y+1/2,z

_cell_length_a                   10.247(2)
_cell_length_b                   15.255(3)
_cell_length_c                   27.600(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4314.5(15)
_cell_formula_units_Z            8

_cell_measurement_reflns_used    6663
_cell_measurement_theta_min      3.16
_cell_measurement_theta_max      69.94
_cell_measurement_temperature    100

_exptl_crystal_density_diffrn    1.6978
_exptl_crystal_F_000             2240

_exptl_absorpt_coefficient_mu    7.635
_exptl_crystal_description       'small cut plate'
_exptl_crystal_size_max          0.075
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.016
_exptl_crystal_colour            yellow
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.144a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.852
_exptl_absorpt_correction_T_max  1.000

#=======================================================================

# EXPERIMENTAL DATA

_diffrn_ambient_temperature      100
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2687
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            16076
_diffrn_reflns_theta_min         3.2
_diffrn_reflns_theta_max         70.35
_diffrn_reflns_theta_full        70.33
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measured_fraction_theta_full 0.98
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_unetI/netI     0.0294
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       33
_diffrn_radiation_probe          X-ray

#=======================================================================

# REFINEMENT DATA

_atom_sites_solution_primary     dual

_reflns_number_total             4038
_reflns_number_gt                3121
_reflns_threshold_expression     I>3σ(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0613
_refine_ls_wR_factor_gt          0.1334
_refine_ls_R_factor_all          0.0795
_refine_ls_wR_factor_ref         0.1376
_refine_ls_goodness_of_fit_ref   3.2042
_refine_ls_goodness_of_fit_gt    3.5711
_refine_ls_number_reflns         4038
_refine_ls_number_parameters     280
_refine_ls_number_restraints     2
_refine_ls_number_constraints    106
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.015702P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_shift/su_max          0.0396
_refine_ls_shift/su_mean         0.0010
_refine_diff_density_max         5.08
_refine_diff_density_min         -3.04
_refine_ls_extinction_method     none

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
C 0.0181 0.0091 'International Tables Vol C tables 4.2.6.8 and 6.1.1.4' 2.31
20.843901 1.02 10.2075 1.5886 0.5687 0.865 51.651199 0.2156
H 0.0000 0.0000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.4'
0.493002 10.5109 0.322912 26.1257 0.140191 3.14236 0.04081 57.799702 0.003038
N 0.0311 0.0180 'International Tables Vol C tables 4.2.6.8 and 6.1.1.4' 12.2126
0.0057 3.1322 9.8933 2.0125 28.997499 1.1663 0.5826 -11.529
O 0.0492 0.0322 'International Tables Vol C tables 4.2.6.8 and 6.1.1.4' 3.0485
13.2771 2.2868 5.7011 1.5463 0.3239 0.867 32.908901 0.2508
Rh 0.0927 3.6045 'International Tables Vol C tables 4.2.6.8 and 6.1.1.4'
19.2957 0.751536 14.3501 8.21758 4.73425 25.874901 1.28918 98.606201 5.328
S 0.3331 0.5567 'International Tables Vol C tables 4.2.6.8 and 6.1.1.4' 6.9053
1.4679 5.2034 22.215099 1.4379 0.2536 1.5863 56.172001 0.8669

_computing_data_collection       
'CrysAlisPro system (CCD 42.94a (release 21-06-2023))'
_computing_cell_refinement       'CrysAlisPro 1.171.43.144a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.144a (Rigaku OD, 2024)'

loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_site_symmetry_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
N3 . O2 . 1 0.001
N3 . O3 . 1 0.001
N3 . O4 . 1 0.001

#=======================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.22287(5) 0.68689(3) 0.384350(16) Uani 0.01815(14) 8 1 d . . .
N1 N 0.3900(5) 0.6247(4) 0.40858(18) Uani 0.0191(15) 8 1 d . . .
C1 C 0.3926(8) 0.5462(5) 0.4296(3) Uani 0.029(2) 8 1 d . . .
C2 C 0.5077(8) 0.5045(5) 0.4398(2) Uani 0.029(2) 8 1 d . . .
C3 C 0.6245(8) 0.5425(5) 0.4264(3) Uani 0.029(2) 8 1 d . . .
C4 C 0.6213(7) 0.6225(5) 0.4041(2) Uani 0.0222(19) 8 1 d . . .
C5 C 0.5016(6) 0.6640(4) 0.3949(2) Uani 0.0185(18) 8 1 d . . .
C6 C 0.4834(6) 0.7493(5) 0.3717(2) Uani 0.0176(17) 8 1 d . . .
C7 C 0.3527(6) 0.7745(4) 0.3626(2) Uani 0.0185(18) 8 1 d . . .
C8 C 0.3312(7) 0.8572(4) 0.3425(2) Uani 0.0212(19) 8 1 d . . .
C9 C 0.4331(7) 0.9130(5) 0.3322(3) Uani 0.025(2) 8 1 d . . .
C10 C 0.5618(7) 0.8873(5) 0.3409(3) Uani 0.025(2) 8 1 d . . .
C11 C 0.5873(6) 0.8053(5) 0.3607(2) Uani 0.0218(19) 8 1 d . . .
H1 H 0.311716 0.518015 0.437801 Uiso 0.035 8 1 d . . .
H2 H 0.507247 0.449122 0.456324 Uiso 0.0352 8 1 d . . .
H3 H 0.705973 0.513415 0.432455 Uiso 0.0349 8 1 d . . .
H4 H 0.701337 0.650531 0.394733 Uiso 0.0266 8 1 d . . .
H8 H 0.243496 0.875586 0.33571 Uiso 0.0255 8 1 d . . .
H9 H 0.41555 0.969916 0.318898 Uiso 0.0305 8 1 d . . .
H10 H 0.632452 0.92622 0.333352 Uiso 0.0305 8 1 d . . .
H11 H 0.675539 0.787151 0.36667 Uiso 0.0261 8 1 d . . .
N3 N -0.0142(8) 0.5633(6) 0.4186(3) Uani 0.0869(19) 8 1 d . . .
C12 C -0.0019(6) 0.8124(5) 0.3663(2) Uani 0.026(2) 8 1 d . . .
C13 C -0.0898(6) 0.8579(5) 0.3388(3) Uani 0.027(2) 8 1 d . . .
C14 C -0.1036(7) 0.8373(5) 0.2903(3) Uani 0.026(2) 8 1 d . . .
C15 C -0.0272(6) 0.7717(5) 0.2707(2) Uani 0.0239(19) 8 1 d . . .
C16 C 0.0655(6) 0.7288(4) 0.3003(2) Uani 0.0193(18) 8 1 d . . .
C17 C 0.1572(6) 0.6624(4) 0.2837(2) Uani 0.0191(18) 8 1 d . . .
C18 C 0.2445(6) 0.6301(4) 0.3188(2) Uani 0.0179(17) 8 1 d . . .
C19 C 0.3338(7) 0.5669(4) 0.3049(2) Uani 0.0206(18) 8 1 d . . .
C20 C 0.3385(7) 0.5372(5) 0.2575(2) Uani 0.0234(19) 8 1 d . . .
C21 C 0.2539(7) 0.5698(5) 0.2231(2) Uani 0.026(2) 8 1 d . . .
C24 C 0.2303(9) 0.6806(7) 0.5112(3) Uani 0.053(3) 8 1 d . . .
H12 H 0.0043 0.825599 0.400275 Uiso 0.0312 8 1 d . . .
H13 H -0.141478 0.903699 0.353054 Uiso 0.0328 8 1 d . . .
H14 H -0.165348 0.868134 0.27048 Uiso 0.0313 8 1 d . . .
H15 H -0.036954 0.755325 0.237329 Uiso 0.0286 8 1 d . . .
H19 H 0.393222 0.543309 0.328463 Uiso 0.0248 8 1 d . . .
H20 H 0.401396 0.493525 0.248514 Uiso 0.0281 8 1 d . . .
H21 H 0.25827 0.549217 0.190265 Uiso 0.0317 8 1 d . . .
H22 H 0.102716 0.655078 0.212426 Uiso 0.0285 8 1 d . . .
S1 S 0.20157(16) 0.75764(13) 0.46381(6) Uani 0.0267(5) 8 1 d . . .
O1 O 0.0785(5) 0.8037(4) 0.47647(18) Uani 0.0292(15) 8 1 d . . .
C22 C 0.1624(7) 0.6324(5) 0.2361(2) Uani 0.0238(19) 8 1 d . . .
C23 C 0.3317(8) 0.8311(7) 0.4754(3) Uani 0.047(3) 8 1 d . . .
H23a H 0.412906 0.799761 0.474419 Uiso 0.0563 8 1 d . . .
H23b H 0.332185 0.876285 0.451202 Uiso 0.0563 8 1 d . . .
H23c H 0.320479 0.856943 0.506817 Uiso 0.0563 8 1 d . . .
H24a H 0.32155 0.666593 0.512427 Uiso 0.0638 8 1 d . . .
H24b H 0.20371 0.705478 0.541583 Uiso 0.0638 8 1 d . . .
H24c H 0.181016 0.628211 0.505096 Uiso 0.0638 8 1 d . . .
O2 O 0.0962(10) 0.5818(5) 0.4159(3) Uani 0.0869(19) 8 1 d . . .
O3 O -0.0523(10) 0.5037(5) 0.4412(3) Uani 0.0869(19) 8 1 d . . .
O4 O -0.0685(10) 0.6074(5) 0.3905(3) Uani 0.0869(19) 8 1 d . . .
N2 N 0.0760(5) 0.7501(4) 0.3479(2) Uani 0.0219(16) 8 1 d . . .


#=======================================================================

# MOLECULAR GEOMETRY

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Rh1 N1 . . 2.069(6) ?
Rh1 C7 . . 1.979(7) ?
Rh1 C18 . . 2.019(6) ?
Rh1 S1 . . 2.454(2) ?
Rh1 N2 . . 2.052(6) ?
N1 C1 . . 1.331(9) ?
N1 C5 . . 1.346(9) ?
C1 C2 . . 1.370(11) ?
C1 H1 . . 0.96 ?
C2 C3 . . 1.381(11) ?
C2 H2 . . 0.96 ?
C3 C4 . . 1.367(10) ?
C3 H3 . . 0.96 ?
C4 C5 . . 1.404(10) ?
C4 H4 . . 0.96 ?
C5 C6 . . 1.463(9) ?
C6 C7 . . 1.416(9) ?
C6 C11 . . 1.397(9) ?
C7 C8 . . 1.396(9) ?
C8 C9 . . 1.376(10) ?
C8 H8 . . 0.96 ?
C9 C10 . . 1.397(10) ?
C9 H9 . . 0.96 ?
C10 C11 . . 1.389(10) ?
C10 H10 . . 0.96 ?
C11 H11 . . 0.96 ?
N3 O2 . . 1.168(14) ?
N3 O3 . . 1.170(12) ?
N3 O4 . . 1.168(13) ?
C12 C13 . . 1.367(10) ?
C12 H12 . . 0.96 ?
C12 N2 . . 1.342(9) ?
C13 C14 . . 1.384(11) ?
C13 H13 . . 0.96 ?
C14 C15 . . 1.380(10) ?
C14 H14 . . 0.96 ?
C15 C16 . . 1.413(9) ?
C15 H15 . . 0.96 ?
C16 C17 . . 1.456(9) ?
C16 N2 . . 1.357(9) ?
C17 C18 . . 1.406(9) ?
C17 C22 . . 1.391(9) ?
C18 C19 . . 1.383(9) ?
C19 C20 . . 1.386(9) ?
C19 H19 . . 0.96 ?
C20 C21 . . 1.379(10) ?
C20 H20 . . 0.96 ?
C21 H21 . . 0.96 ?
C21 C22 . . 1.386(10) ?
C24 S1 . . 1.783(9) ?
C24 H24a . . 0.96 ?
C24 H24b . . 0.96 ?
C24 H24c . . 0.96 ?
H22 C22 . . 0.96 ?
S1 O1 . . 1.485(5) ?
S1 C23 . . 1.770(9) ?
C23 H23a . . 0.96 ?
C23 H23b . . 0.96 ?
C23 H23c . . 0.96 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 Rh1 C7 . . . 81.5(2) ?
N1 Rh1 C18 . . . 90.1(2) ?
N1 Rh1 S1 . . . 89.22(15) ?
N1 Rh1 N2 . . . 169.0(2) ?
C7 Rh1 C18 . . . 86.8(3) ?
C7 Rh1 S1 . . . 91.96(19) ?
C7 Rh1 N2 . . . 91.5(2) ?
C18 Rh1 S1 . . . 178.66(18) ?
C18 Rh1 N2 . . . 80.9(2) ?
S1 Rh1 N2 . . . 99.58(17) ?
Rh1 N1 C1 . . . 124.8(5) ?
Rh1 N1 C5 . . . 114.1(4) ?
C1 N1 C5 . . . 120.5(6) ?
N1 C1 C2 . . . 121.6(7) ?
N1 C1 H1 . . . 119.2 ?
C2 C1 H1 . . . 119.2 ?
C1 C2 C3 . . . 119.8(7) ?
C1 C2 H2 . . . 120.1 ?
C3 C2 H2 . . . 120.1 ?
C2 C3 C4 . . . 118.3(7) ?
C2 C3 H3 . . . 120.83 ?
C4 C3 H3 . . . 120.83 ?
C3 C4 C5 . . . 120.3(6) ?
C3 C4 H4 . . . 119.83 ?
C5 C4 H4 . . . 119.83 ?
N1 C5 C4 . . . 119.4(6) ?
N1 C5 C6 . . . 114.3(6) ?
C4 C5 C6 . . . 126.3(6) ?
C5 C6 C7 . . . 116.0(6) ?
C5 C6 C11 . . . 122.8(6) ?
C7 C6 C11 . . . 121.1(6) ?
Rh1 C7 C6 . . . 113.6(5) ?
Rh1 C7 C8 . . . 128.7(5) ?
C6 C7 C8 . . . 117.6(6) ?
C7 C8 C9 . . . 121.4(6) ?
C7 C8 H8 . . . 119.28 ?
C9 C8 H8 . . . 119.28 ?
C8 C9 C10 . . . 120.5(7) ?
C8 C9 H9 . . . 119.77 ?
C10 C9 H9 . . . 119.77 ?
C9 C10 C11 . . . 119.9(6) ?
C9 C10 H10 . . . 120.06 ?
C11 C10 H10 . . . 120.06 ?
C6 C11 C10 . . . 119.4(6) ?
C6 C11 H11 . . . 120.28 ?
C10 C11 H11 . . . 120.28 ?
O2 N3 O3 . . . 123.0(10) ?
O2 N3 O4 . . . 106.3(9) ?
O3 N3 O4 . . . 130.0(10) ?
C13 C12 H12 . . . 118.64 ?
C13 C12 N2 . . . 122.7(6) ?
H12 C12 N2 . . . 118.64 ?
C12 C13 C14 . . . 119.3(7) ?
C12 C13 H13 . . . 120.36 ?
C14 C13 H13 . . . 120.36 ?
C13 C14 C15 . . . 119.1(7) ?
C13 C14 H14 . . . 120.45 ?
C15 C14 H14 . . . 120.45 ?
C14 C15 C16 . . . 119.4(6) ?
C14 C15 H15 . . . 120.31 ?
C16 C15 H15 . . . 120.31 ?
C15 C16 C17 . . . 125.1(6) ?
C15 C16 N2 . . . 120.1(6) ?
C17 C16 N2 . . . 114.8(6) ?
C16 C17 C18 . . . 116.0(6) ?
C16 C17 C22 . . . 123.3(6) ?
C18 C17 C22 . . . 120.7(6) ?
Rh1 C18 C17 . . . 113.4(5) ?
Rh1 C18 C19 . . . 128.2(5) ?
C17 C18 C19 . . . 118.4(6) ?
C18 C19 C20 . . . 120.7(6) ?
C18 C19 H19 . . . 119.63 ?
C20 C19 H19 . . . 119.63 ?
C19 C20 C21 . . . 120.7(6) ?
C19 C20 H20 . . . 119.63 ?
C21 C20 H20 . . . 119.63 ?
C20 C21 H21 . . . 120.17 ?
C20 C21 C22 . . . 119.7(6) ?
H21 C21 C22 . . . 120.17 ?
S1 C24 H24a . . . 109.47 ?
S1 C24 H24b . . . 109.47 ?
S1 C24 H24c . . . 109.47 ?
H24a C24 H24b . . . 109.47 ?
H24a C24 H24c . . . 109.47 ?
H24b C24 H24c . . . 109.47 ?
Rh1 S1 C24 . . . 110.5(3) ?
Rh1 S1 O1 . . . 119.6(2) ?
Rh1 S1 C23 . . . 111.9(3) ?
C24 S1 O1 . . . 106.2(4) ?
C24 S1 C23 . . . 99.2(4) ?
O1 S1 C23 . . . 107.3(4) ?
C17 C22 C21 . . . 119.8(6) ?
C17 C22 H22 . . . 120.09 ?
C21 C22 H22 . . . 120.09 ?
S1 C23 H23a . . . 109.47 ?
S1 C23 H23b . . . 109.47 ?
S1 C23 H23c . . . 109.47 ?
H23a C23 H23b . . . 109.47 ?
H23a C23 H23c . . . 109.47 ?
H23b C23 H23c . . . 109.47 ?
Rh1 N2 C12 . . . 125.7(5) ?
Rh1 N2 C16 . . . 114.8(4) ?
C12 N2 C16 . . . 119.4(6) ?
####################################################################### 
# 
# 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_92-1
_database_code_depnum_ccdc_archive 'CCDC 2498559'
loop_
_audit_author_name
_audit_author_address
'Radoslaw Kaminski'
;University of Warsaw
Poland
;
_audit_update_record             
;
2025-10-28 deposited with the CCDC.	2026-05-25 downloaded from the CCDC.
;
#=======================================================================

# CHEMICAL DATA

_chemical_formula_moiety         'C19 H11 N3 O4 Rh S, H2 O'
_chemical_formula_sum            'C19 H13 N3 O5 Rh S'
_chemical_formula_weight         498.29

#=======================================================================

# CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2

_cell_length_a                   13.670(3)
_cell_length_b                   9.858(2)
_cell_length_c                   13.826(3)
_cell_angle_alpha                90
_cell_angle_beta                 107.76(3)
_cell_angle_gamma                90
_cell_volume                     1774.4(7)
_cell_formula_units_Z            4

_cell_measurement_reflns_used    10412
_cell_measurement_theta_min      3.34
_cell_measurement_theta_max      75.94
_cell_measurement_temperature    100

_exptl_crystal_density_diffrn    1.8653
_exptl_crystal_F_000             996

_exptl_absorpt_coefficient_mu    9.249
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.084
_exptl_crystal_size_mid          0.067
_exptl_crystal_size_min          0.017
_exptl_crystal_colour            'clear light yellow'
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.113a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.625
_exptl_absorpt_correction_T_max  1.000

#=======================================================================

# EXPERIMENTAL DATA

_diffrn_ambient_temperature      100
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5373
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            18885
_diffrn_reflns_theta_min         3.39
_diffrn_reflns_theta_max         76.34
_diffrn_reflns_theta_full        76.34
_diffrn_measured_fraction_theta_max 1
_diffrn_measured_fraction_theta_full 1
_diffrn_reflns_av_R_equivalents  0.042
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_radiation_probe          X-ray

#=======================================================================

# REFINEMENT DATA

_atom_sites_solution_primary     dual

_reflns_number_total             3717
_reflns_number_gt                3213
_reflns_threshold_expression     I>3σ(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0320
_refine_ls_wR_factor_gt          0.0771
_refine_ls_R_factor_all          0.0392
_refine_ls_wR_factor_ref         0.0937
_refine_ls_goodness_of_fit_ref   1.9775
_refine_ls_goodness_of_fit_gt    1.7609
_refine_ls_number_reflns         3717
_refine_ls_number_parameters     268
_refine_ls_number_restraints     2
_refine_ls_number_constraints    46
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.024308P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_shift/su_max          0.0186
_refine_ls_shift/su_mean         0.0016
_refine_diff_density_max         1.40
_refine_diff_density_min         -0.82
_refine_ls_extinction_method     none

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
C 0.0181 0.0091 'International Tables Vol C tables 4.2.6.8 and 6.1.1.4' 2.31
20.843901 1.02 10.2075 1.5886 0.5687 0.865 51.651199 0.2156
H 0.0000 0.0000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.4'
0.493002 10.5109 0.322912 26.1257 0.140191 3.14236 0.04081 57.799702 0.003038
N 0.0311 0.0180 'International Tables Vol C tables 4.2.6.8 and 6.1.1.4' 12.2126
0.0057 3.1322 9.8933 2.0125 28.997499 1.1663 0.5826 -11.529
O 0.0492 0.0322 'International Tables Vol C tables 4.2.6.8 and 6.1.1.4' 3.0485
13.2771 2.2868 5.7011 1.5463 0.3239 0.867 32.908901 0.2508
Rh 0.0927 3.6045 'International Tables Vol C tables 4.2.6.8 and 6.1.1.4'
19.2957 0.751536 14.3501 8.21758 4.73425 25.874901 1.28918 98.606201 5.328
S 0.3331 0.5567 'International Tables Vol C tables 4.2.6.8 and 6.1.1.4' 6.9053
1.4679 5.2034 22.215099 1.4379 0.2536 1.5863 56.172001 0.8669

_computing_data_collection       
'CrysAlisPro system (CCD 43.136a (release 23-08-2024))'
_computing_cell_refinement       'CrysAlisPro 1.171.43.113a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.113a (Rigaku OD, 2024)'

loop_
_restr_distance_atom_site_label_1
_restr_distance_site_symmetry_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
O5 . H18 . 0.82 0.001
O5 . H19 . 0.82 0.001

#=======================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.267579(17) 0.53438(3) 0.24298(2) Uani 0.01714(9) 4 1 d . . .
S1 S 0.20823(6) 0.31582(10) 0.19714(7) Uani 0.0236(3) 4 1 d . . .
O1 O 0.29193(18) 0.5673(3) 0.1067(2) Uani 0.0219(8) 4 1 d . . .
O3 O 0.20110(19) 0.5278(3) 0.3579(2) Uani 0.0233(8) 4 1 d . . .
O2 O 0.2070(2) 0.6401(4) -0.0507(2) Uani 0.0362(11) 4 1 d . . .
O4 O 0.0491(2) 0.5660(4) 0.3819(3) Uani 0.0353(11) 4 1 d . . .
N1 N 0.1336(2) 0.6035(4) 0.1695(2) Uani 0.0190(9) 4 1 d . . .
C1 C 0.2098(3) 0.6141(4) 0.0349(3) Uani 0.0245(12) 4 1 d . . .
C2 C 0.1160(3) 0.6352(4) 0.0713(3) Uani 0.0233(11) 4 1 d . . .
C3 C 0.0196(3) 0.6811(5) 0.0142(3) Uani 0.0286(12) 4 1 d . . .
C4 C -0.0542(3) 0.6950(5) 0.0664(4) Uani 0.0330(14) 4 1 d . . .
C5 C -0.0341(3) 0.6610(5) 0.1659(3) Uani 0.0296(13) 4 1 d . . .
C6 C 0.0635(3) 0.6129(5) 0.2172(3) Uani 0.0250(12) 4 1 d . . .
C7 C 0.1050(3) 0.5661(5) 0.3274(3) Uani 0.0231(11) 4 1 d . . .
H3 H 0.003985 0.702126 -0.056713 Uiso 0.0344 4 1 d . . .
H4 H -0.120985 0.729645 0.030177 Uiso 0.0396 4 1 d . . .
H5 H -0.085621 0.670048 0.199606 Uiso 0.0355 4 1 d . . .
N2 N 0.3314(2) 0.7194(3) 0.2901(3) Uani 0.0206(9) 4 1 d . . .
N3 N 0.4137(2) 0.4715(3) 0.3213(2) Uani 0.0174(9) 4 1 d . . .
C8 C 0.2893(3) 0.8407(4) 0.2714(3) Uani 0.0219(11) 4 1 d . . .
C9 C 0.3444(3) 0.9604(5) 0.3072(3) Uani 0.0286(13) 4 1 d . . .
C10 C 0.4458(3) 0.9520(4) 0.3654(3) Uani 0.0259(12) 4 1 d . . .
C11 C 0.4923(3) 0.8242(4) 0.3867(3) Uani 0.0256(12) 4 1 d . . .
C12 C 0.5985(3) 0.8053(5) 0.4468(3) Uani 0.0287(13) 4 1 d . . .
C13 C 0.6393(3) 0.6783(5) 0.4627(3) Uani 0.0241(11) 4 1 d . . .
C14 C 0.5801(3) 0.5600(4) 0.4210(3) Uani 0.0212(11) 4 1 d . . .
C15 C 0.6193(3) 0.4271(4) 0.4354(3) Uani 0.0251(12) 4 1 d . . .
C16 C 0.5554(3) 0.3214(4) 0.3925(3) Uani 0.0243(12) 4 1 d . . .
C17 C 0.4522(3) 0.3474(4) 0.3357(3) Uani 0.0236(11) 4 1 d . . .
C18 C 0.4769(2) 0.5776(4) 0.3647(2) Uani 0.0175(10) 4 1 d . . .
C19 C 0.4332(3) 0.7099(4) 0.3484(3) Uani 0.0217(11) 4 1 d . . .
H8 H 0.218273 0.847548 0.231854 Uiso 0.0263 4 1 d . . .
H9 H 0.311616 1.047155 0.291151 Uiso 0.0343 4 1 d . . .
H10 H 0.484148 1.032739 0.391058 Uiso 0.0311 4 1 d . . .
H12 H 0.64014 0.882436 0.47544 Uiso 0.0344 4 1 d . . .
H13 H 0.70976 0.667428 0.503059 Uiso 0.029 4 1 d . . .
H15 H 0.68948 0.410624 0.474481 Uiso 0.0301 4 1 d . . .
H16 H 0.580719 0.230002 0.400997 Uiso 0.0291 4 1 d . . .
H17 H 0.408436 0.272295 0.306541 Uiso 0.0283 4 1 d . . .
O5 O 0.1452(2) 0.5064(4) 0.5908(2) Uani 0.0360(11) 4 1 d . . .
H18 H 0.119(5) 0.526(8) 0.5308(17) Uiso 0.054 4 1 d . . .
H19 H 0.098(4) 0.478(8) 0.611(5) Uiso 0.054 4 1 d . . .


#=======================================================================

# MOLECULAR GEOMETRY

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Rh1 S1 . . 2.3212(13) ?
Rh1 O1 . . 2.037(3) ?
Rh1 O3 . . 2.058(3) ?
Rh1 N1 . . 1.928(3) ?
Rh1 N2 . . 2.041(3) ?
Rh1 N3 . . 2.056(3) ?
O1 C1 . . 1.334(4) ?
O3 C7 . . 1.307(4) ?
O2 C1 . . 1.200(6) ?
O4 C7 . . 1.226(6) ?
N1 C2 . . 1.341(5) ?
N1 C6 . . 1.322(6) ?
C1 C2 . . 1.528(6) ?
C2 C3 . . 1.388(5) ?
C3 C4 . . 1.415(7) ?
C3 H3 . . 0.96 ?
C4 C5 . . 1.360(7) ?
C4 H4 . . 0.96 ?
C5 C6 . . 1.390(5) ?
C5 H5 . . 0.96 ?
C6 C7 . . 1.526(5) ?
N2 C8 . . 1.318(5) ?
N2 C19 . . 1.382(4) ?
N3 C17 . . 1.322(5) ?
N3 C18 . . 1.373(5) ?
C8 C9 . . 1.406(6) ?
C8 H8 . . 0.96 ?
C9 C10 . . 1.376(5) ?
C9 H9 . . 0.96 ?
C10 C11 . . 1.401(6) ?
C10 H10 . . 0.96 ?
C11 C12 . . 1.448(5) ?
C11 C19 . . 1.394(6) ?
C12 C13 . . 1.361(6) ?
C12 H12 . . 0.96 ?
C13 C14 . . 1.437(6) ?
C13 H13 . . 0.96 ?
C14 C15 . . 1.407(6) ?
C14 C18 . . 1.398(4) ?
C15 C16 . . 1.373(6) ?
C15 H15 . . 0.96 ?
C16 C17 . . 1.413(5) ?
C16 H16 . . 0.96 ?
C17 H17 . . 0.96 ?
C18 C19 . . 1.424(6) ?
O5 H18 . . 0.82(3) ?
O5 H19 . . 0.82(7) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
S1 Rh1 O1 . . . 92.16(8) ?
S1 Rh1 O3 . . . 88.94(9) ?
S1 Rh1 N1 . . . 89.28(10) ?
S1 Rh1 N2 . . . 175.13(8) ?
S1 Rh1 N3 . . . 93.80(10) ?
O1 Rh1 O3 . . . 162.63(10) ?
O1 Rh1 N1 . . . 81.54(12) ?
O1 Rh1 N2 . . . 88.75(13) ?
O1 Rh1 N3 . . . 97.42(12) ?
O3 Rh1 N1 . . . 81.14(12) ?
O3 Rh1 N2 . . . 91.62(14) ?
O3 Rh1 N3 . . . 99.80(12) ?
N1 Rh1 N2 . . . 95.58(13) ?
N1 Rh1 N3 . . . 176.78(14) ?
N2 Rh1 N3 . . . 81.34(12) ?
Rh1 O1 C1 . . . 113.9(3) ?
Rh1 O3 C7 . . . 112.3(2) ?
Rh1 N1 C2 . . . 117.7(3) ?
Rh1 N1 C6 . . . 118.6(2) ?
C2 N1 C6 . . . 123.7(3) ?
O1 C1 O2 . . . 125.0(4) ?
O1 C1 C2 . . . 113.8(4) ?
O2 C1 C2 . . . 121.2(3) ?
N1 C2 C1 . . . 113.0(3) ?
N1 C2 C3 . . . 119.9(4) ?
C1 C2 C3 . . . 127.1(4) ?
C2 C3 C4 . . . 116.2(4) ?
C2 C3 H3 . . . 121.88 ?
C4 C3 H3 . . . 121.89 ?
C3 C4 C5 . . . 122.4(4) ?
C3 C4 H4 . . . 118.78 ?
C5 C4 H4 . . . 118.78 ?
C4 C5 C6 . . . 117.8(4) ?
C4 C5 H5 . . . 121.09 ?
C6 C5 H5 . . . 121.09 ?
N1 C6 C5 . . . 119.9(4) ?
N1 C6 C7 . . . 111.9(3) ?
C5 C6 C7 . . . 128.3(4) ?
O3 C7 O4 . . . 123.7(3) ?
O3 C7 C6 . . . 116.1(4) ?
O4 C7 C6 . . . 120.1(3) ?
Rh1 N2 C8 . . . 129.0(2) ?
Rh1 N2 C19 . . . 112.5(3) ?
C8 N2 C19 . . . 118.5(3) ?
Rh1 N3 C17 . . . 129.5(2) ?
Rh1 N3 C18 . . . 112.4(2) ?
C17 N3 C18 . . . 118.1(3) ?
N2 C8 C9 . . . 122.5(3) ?
N2 C8 H8 . . . 118.77 ?
C9 C8 H8 . . . 118.76 ?
C8 C9 C10 . . . 119.4(4) ?
C8 C9 H9 . . . 120.28 ?
C10 C9 H9 . . . 120.28 ?
C9 C10 C11 . . . 119.2(4) ?
C9 C10 H10 . . . 120.39 ?
C11 C10 H10 . . . 120.39 ?
C10 C11 C12 . . . 123.2(4) ?
C10 C11 C19 . . . 118.3(3) ?
C12 C11 C19 . . . 118.5(4) ?
C11 C12 C13 . . . 120.1(4) ?
C11 C12 H12 . . . 119.97 ?
C13 C12 H12 . . . 119.96 ?
C12 C13 C14 . . . 121.9(3) ?
C12 C13 H13 . . . 119.06 ?
C14 C13 H13 . . . 119.06 ?
C13 C14 C15 . . . 123.7(3) ?
C13 C14 C18 . . . 118.2(4) ?
C15 C14 C18 . . . 118.1(3) ?
C14 C15 C16 . . . 118.7(3) ?
C14 C15 H15 . . . 120.66 ?
C16 C15 H15 . . . 120.66 ?
C15 C16 C17 . . . 119.9(4) ?
C15 C16 H16 . . . 120.04 ?
C17 C16 H16 . . . 120.04 ?
N3 C17 C16 . . . 122.4(3) ?
N3 C17 H17 . . . 118.81 ?
C16 C17 H17 . . . 118.81 ?
N3 C18 C14 . . . 122.8(3) ?
N3 C18 C19 . . . 116.8(3) ?
C14 C18 C19 . . . 120.4(3) ?
N2 C19 C11 . . . 122.1(4) ?
N2 C19 C18 . . . 117.0(3) ?
C11 C19 C18 . . . 120.9(3) ?
H18 O5 H19 . . . 106(7) ?
####################################################################### 
# 
# 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_92-2
_database_code_depnum_ccdc_archive 'CCDC 2498560'
loop_
_audit_author_name
_audit_author_address
'Radoslaw Kaminski'
;University of Warsaw
Poland
;
_audit_update_record             
;
2025-10-28 deposited with the CCDC.	2026-05-25 downloaded from the CCDC.
;
#=======================================================================

# CHEMICAL DATA

_chemical_formula_moiety         'C19 H11 N3 O4 Rh S, H2 O'
_chemical_formula_sum            'C19 H13 N3 O5 Rh S'
_chemical_formula_weight         498.29

#=======================================================================

# CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2

_cell_length_a                   13.6552(5)
_cell_length_b                   9.8730(3)
_cell_length_c                   13.8328(6)
_cell_angle_alpha                90
_cell_angle_beta                 107.743(4)
_cell_angle_gamma                90
_cell_volume                     1776.20(12)
_cell_formula_units_Z            4

_cell_measurement_reflns_used    10450
_cell_measurement_theta_min      3.33
_cell_measurement_theta_max      73.6
_cell_measurement_temperature    100

_exptl_crystal_density_diffrn    1.8634
_exptl_crystal_F_000             996

_exptl_absorpt_coefficient_mu    9.239
_exptl_crystal_description       'cut crystal'
_exptl_crystal_size_max          0.085
_exptl_crystal_size_mid          0.029
_exptl_crystal_size_min          0.018
_exptl_crystal_colour            'clear light yellow'
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.144a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.643
_exptl_absorpt_correction_T_max  1.000

#=======================================================================

# EXPERIMENTAL DATA

_diffrn_ambient_temperature      100
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5373
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            18814
_diffrn_reflns_theta_min         3.4
_diffrn_reflns_theta_max         73.92
_diffrn_reflns_theta_full        73.92
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measured_fraction_theta_full 0.99
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_radiation_probe          X-ray

#=======================================================================

# REFINEMENT DATA

_atom_sites_solution_primary     dual

_reflns_number_total             3557
_reflns_number_gt                3066
_reflns_threshold_expression     I>3σ(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0310
_refine_ls_wR_factor_gt          0.0727
_refine_ls_R_factor_all          0.0380
_refine_ls_wR_factor_ref         0.0766
_refine_ls_goodness_of_fit_ref   1.6577
_refine_ls_goodness_of_fit_gt    1.7051
_refine_ls_number_reflns         3557
_refine_ls_number_parameters     268
_refine_ls_number_restraints     2
_refine_ls_number_constraints    46
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.024308P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_shift/su_max          0.0272
_refine_ls_shift/su_mean         0.0006
_refine_diff_density_max         1.32
_refine_diff_density_min         -0.63
_refine_ls_extinction_method     none

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
C 0.0181 0.0091 'International Tables Vol C tables 4.2.6.8 and 6.1.1.4' 2.31
20.843901 1.02 10.2075 1.5886 0.5687 0.865 51.651199 0.2156
H 0.0000 0.0000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.4'
0.493002 10.5109 0.322912 26.1257 0.140191 3.14236 0.04081 57.799702 0.003038
N 0.0311 0.0180 'International Tables Vol C tables 4.2.6.8 and 6.1.1.4' 12.2126
0.0057 3.1322 9.8933 2.0125 28.997499 1.1663 0.5826 -11.529
O 0.0492 0.0322 'International Tables Vol C tables 4.2.6.8 and 6.1.1.4' 3.0485
13.2771 2.2868 5.7011 1.5463 0.3239 0.867 32.908901 0.2508
Rh 0.0927 3.6045 'International Tables Vol C tables 4.2.6.8 and 6.1.1.4'
19.2957 0.751536 14.3501 8.21758 4.73425 25.874901 1.28918 98.606201 5.328
S 0.3331 0.5567 'International Tables Vol C tables 4.2.6.8 and 6.1.1.4' 6.9053
1.4679 5.2034 22.215099 1.4379 0.2536 1.5863 56.172001 0.8669

_computing_data_collection       
'CrysAlisPro system (CCD 43.136a (release 23-08-2024))'
_computing_cell_refinement       'CrysAlisPro 1.171.43.144a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.144a (Rigaku OD, 2024)'

loop_
_restr_distance_atom_site_label_1
_restr_distance_site_symmetry_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
O5 . H18 . 0.82 0.001
O5 . H19 . 0.82 0.001

#=======================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.267590(16) 0.53442(2) 0.243039(18) Uani 0.01808(8) 4 1 d . . .
S1 S 0.20808(6) 0.31589(8) 0.19683(6) Uani 0.0242(2) 4 1 d . . .
O1 O 0.29166(17) 0.5675(2) 0.10620(18) Uani 0.0220(7) 4 1 d . . .
O3 O 0.20066(18) 0.5277(2) 0.35741(18) Uani 0.0244(7) 4 1 d . . .
O2 O 0.2071(2) 0.6404(3) -0.0500(2) Uani 0.0378(9) 4 1 d . . .
O4 O 0.0491(2) 0.5660(3) 0.3823(2) Uani 0.0345(9) 4 1 d . . .
N1 N 0.13345(19) 0.6035(3) 0.1691(2) Uani 0.0216(8) 4 1 d . . .
C1 C 0.2098(3) 0.6140(3) 0.0359(3) Uani 0.0246(10) 4 1 d . . .
C2 C 0.1160(2) 0.6353(3) 0.0717(3) Uani 0.0227(10) 4 1 d . . .
C3 C 0.0202(3) 0.6812(4) 0.0160(3) Uani 0.0291(11) 4 1 d . . .
C4 C -0.0545(3) 0.6948(4) 0.0650(3) Uani 0.0334(12) 4 1 d . . .
C5 C -0.0330(3) 0.6609(4) 0.1675(3) Uani 0.0319(12) 4 1 d . . .
C6 C 0.0640(2) 0.6129(3) 0.2184(3) Uani 0.0251(10) 4 1 d . . .
C7 C 0.1047(3) 0.5667(4) 0.3280(3) Uani 0.0259(10) 4 1 d . . .
H3 H 0.005273 0.703102 -0.054617 Uiso 0.0349 4 1 d . . .
H4 H -0.121568 0.727859 0.027924 Uiso 0.0401 4 1 d . . .
H5 H -0.084216 0.670729 0.20158 Uiso 0.0382 4 1 d . . .
N2 N 0.3319(2) 0.7195(2) 0.2909(2) Uani 0.0195(8) 4 1 d . . .
N3 N 0.41371(19) 0.4718(3) 0.3222(2) Uani 0.0200(8) 4 1 d . . .
C8 C 0.2887(3) 0.8408(3) 0.2708(3) Uani 0.0263(10) 4 1 d . . .
C9 C 0.3444(3) 0.9606(3) 0.3067(3) Uani 0.0285(11) 4 1 d . . .
C10 C 0.4450(3) 0.9527(3) 0.3646(3) Uani 0.0283(11) 4 1 d . . .
C11 C 0.4927(3) 0.8240(3) 0.3871(3) Uani 0.0236(10) 4 1 d . . .
C12 C 0.5983(3) 0.8044(4) 0.4463(3) Uani 0.0275(10) 4 1 d . . .
C13 C 0.6396(2) 0.6781(4) 0.4630(3) Uani 0.0274(10) 4 1 d . . .
C14 C 0.5798(2) 0.5605(3) 0.4221(3) Uani 0.0226(10) 4 1 d . . .
C15 C 0.6192(2) 0.4266(3) 0.4351(3) Uani 0.0252(10) 4 1 d . . .
C16 C 0.5548(3) 0.3217(3) 0.3915(3) Uani 0.0254(10) 4 1 d . . .
C17 C 0.4522(2) 0.3477(3) 0.3354(3) Uani 0.0226(10) 4 1 d . . .
C18 C 0.4770(2) 0.5780(3) 0.3644(2) Uani 0.0205(9) 4 1 d . . .
C19 C 0.4329(2) 0.7097(3) 0.3474(2) Uani 0.0206(9) 4 1 d . . .
H8 H 0.217757 0.847336 0.230827 Uiso 0.0315 4 1 d . . .
H9 H 0.311669 1.04732 0.290431 Uiso 0.0342 4 1 d . . .
H10 H 0.483144 1.033639 0.389901 Uiso 0.034 4 1 d . . .
H12 H 0.640076 0.881496 0.474448 Uiso 0.033 4 1 d . . .
H13 H 0.710281 0.667524 0.502843 Uiso 0.0329 4 1 d . . .
H15 H 0.689428 0.40953 0.47373 Uiso 0.0303 4 1 d . . .
H16 H 0.580045 0.230358 0.399325 Uiso 0.0305 4 1 d . . .
H17 H 0.408453 0.272898 0.30567 Uiso 0.0271 4 1 d . . .
O5 O 0.1452(2) 0.5063(3) 0.5902(2) Uani 0.0388(9) 4 1 d . . .
H18 H 0.120(4) 0.528(6) 0.5306(13) Uiso 0.0581 4 1 d . . .
H19 H 0.099(3) 0.475(6) 0.609(5) Uiso 0.0581 4 1 d . . .


#=======================================================================

# MOLECULAR GEOMETRY

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Rh1 S1 . . 2.3254(8) ?
Rh1 O1 . . 2.044(3) ?
Rh1 O3 . . 2.055(3) ?
Rh1 N1 . . 1.930(2) ?
Rh1 N2 . . 2.048(2) ?
Rh1 N3 . . 2.057(2) ?
O1 C1 . . 1.321(4) ?
O3 C7 . . 1.306(4) ?
O2 C1 . . 1.206(5) ?
O4 C7 . . 1.219(5) ?
N1 C2 . . 1.332(5) ?
N1 C6 . . 1.329(5) ?
C1 C2 . . 1.521(5) ?
C2 C3 . . 1.377(4) ?
C3 C4 . . 1.392(6) ?
C3 H3 . . 0.96 ?
C4 C5 . . 1.399(6) ?
C4 H4 . . 0.96 ?
C5 C6 . . 1.380(4) ?
C5 H5 . . 0.96 ?
C6 C7 . . 1.518(5) ?
N2 C8 . . 1.326(4) ?
N2 C19 . . 1.367(4) ?
N3 C17 . . 1.324(4) ?
N3 C18 . . 1.371(4) ?
C8 C9 . . 1.412(5) ?
C8 H8 . . 0.96 ?
C9 C10 . . 1.365(5) ?
C9 H9 . . 0.96 ?
C10 C11 . . 1.418(5) ?
C10 H10 . . 0.96 ?
C11 C12 . . 1.438(4) ?
C11 C19 . . 1.403(4) ?
C12 C13 . . 1.359(5) ?
C12 H12 . . 0.96 ?
C13 C14 . . 1.433(5) ?
C13 H13 . . 0.96 ?
C14 C15 . . 1.418(5) ?
C14 C18 . . 1.399(4) ?
C15 C16 . . 1.374(5) ?
C15 H15 . . 0.96 ?
C16 C17 . . 1.402(4) ?
C16 H16 . . 0.96 ?
C17 H17 . . 0.96 ?
C18 C19 . . 1.422(4) ?
O5 H18 . . 0.82(2) ?
O5 H19 . . 0.82(6) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
S1 Rh1 O1 . . . 92.01(6) ?
S1 Rh1 O3 . . . 88.95(7) ?
S1 Rh1 N1 . . . 89.22(8) ?
S1 Rh1 N2 . . . 175.03(7) ?
S1 Rh1 N3 . . . 93.92(8) ?
O1 Rh1 O3 . . . 162.33(8) ?
O1 Rh1 N1 . . . 81.22(11) ?
O1 Rh1 N2 . . . 89.00(10) ?
O1 Rh1 N3 . . . 97.89(11) ?
O3 Rh1 N1 . . . 81.16(11) ?
O3 Rh1 N2 . . . 91.56(11) ?
O3 Rh1 N3 . . . 99.64(11) ?
N1 Rh1 N2 . . . 95.74(10) ?
N1 Rh1 N3 . . . 176.77(11) ?
N2 Rh1 N3 . . . 81.12(10) ?
Rh1 O1 C1 . . . 113.5(2) ?
Rh1 O3 C7 . . . 113.0(2) ?
Rh1 N1 C2 . . . 117.9(2) ?
Rh1 N1 C6 . . . 117.6(2) ?
C2 N1 C6 . . . 124.5(3) ?
O1 C1 O2 . . . 124.4(4) ?
O1 C1 C2 . . . 114.6(3) ?
O2 C1 C2 . . . 121.0(3) ?
N1 C2 C1 . . . 112.8(3) ?
N1 C2 C3 . . . 119.3(4) ?
C1 C2 C3 . . . 127.9(3) ?
C2 C3 C4 . . . 118.2(3) ?
C2 C3 H3 . . . 120.92 ?
C4 C3 H3 . . . 120.93 ?
C3 C4 C5 . . . 120.8(3) ?
C3 C4 H4 . . . 119.61 ?
C5 C4 H4 . . . 119.62 ?
C4 C5 C6 . . . 118.1(4) ?
C4 C5 H5 . . . 120.94 ?
C6 C5 H5 . . . 120.94 ?
N1 C6 C5 . . . 119.1(3) ?
N1 C6 C7 . . . 113.0(3) ?
C5 C6 C7 . . . 127.9(4) ?
O3 C7 O4 . . . 124.1(3) ?
O3 C7 C6 . . . 115.3(3) ?
O4 C7 C6 . . . 120.6(3) ?
Rh1 N2 C8 . . . 128.2(2) ?
Rh1 N2 C19 . . . 112.3(2) ?
C8 N2 C19 . . . 119.4(3) ?
Rh1 N3 C17 . . . 129.2(2) ?
Rh1 N3 C18 . . . 112.3(2) ?
C17 N3 C18 . . . 118.5(2) ?
N2 C8 C9 . . . 121.7(3) ?
N2 C8 H8 . . . 119.16 ?
C9 C8 H8 . . . 119.16 ?
C8 C9 C10 . . . 119.7(3) ?
C8 C9 H9 . . . 120.13 ?
C10 C9 H9 . . . 120.13 ?
C9 C10 C11 . . . 119.5(3) ?
C9 C10 H10 . . . 120.23 ?
C11 C10 H10 . . . 120.23 ?
C10 C11 C12 . . . 124.0(3) ?
C10 C11 C19 . . . 117.5(3) ?
C12 C11 C19 . . . 118.5(3) ?
C11 C12 C13 . . . 120.9(3) ?
C11 C12 H12 . . . 119.57 ?
C13 C12 H12 . . . 119.56 ?
C12 C13 C14 . . . 121.3(3) ?
C12 C13 H13 . . . 119.37 ?
C14 C13 H13 . . . 119.37 ?
C13 C14 C15 . . . 123.9(3) ?
C13 C14 C18 . . . 118.5(3) ?
C15 C14 C18 . . . 117.6(3) ?
C14 C15 C16 . . . 118.7(3) ?
C14 C15 H15 . . . 120.65 ?
C16 C15 H15 . . . 120.65 ?
C15 C16 C17 . . . 120.2(3) ?
C15 C16 H16 . . . 119.89 ?
C17 C16 H16 . . . 119.9 ?
N3 C17 C16 . . . 122.2(3) ?
N3 C17 H17 . . . 118.88 ?
C16 C17 H17 . . . 118.88 ?
N3 C18 C14 . . . 122.8(3) ?
N3 C18 C19 . . . 116.7(3) ?
C14 C18 C19 . . . 120.5(3) ?
N2 C19 C11 . . . 122.1(3) ?
N2 C19 C18 . . . 117.5(3) ?
C11 C19 C18 . . . 120.3(3) ?
H18 O5 H19 . . . 107(6) ?
