# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

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

data_222
_database_code_depnum_ccdc_archive 'CCDC 2104116'
_audit_update_record             
;
2022-07-04 deposited with the CCDC.	2022-07-08 downloaded from the CCDC.
;
_audit_creation_date             2019-05-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H15 Cl4 N2 O2 Rh S'
_chemical_formula_sum            'C16 H15 Cl4 N2 O2 Rh S'
_chemical_formula_weight         544.07
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 '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'
Rh Rh -1.1178 0.9187 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.0657(7)
_cell_length_b                   8.5631(7)
_cell_length_c                   14.3996(12)
_cell_angle_alpha                78.253(3)
_cell_angle_beta                 84.796(3)
_cell_angle_gamma                86.950(3)
_cell_volume                     969.08(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7108
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.869
_cell_measurement_theta_min      3.024
_shelx_estimated_absorpt_T_max   0.812
_shelx_estimated_absorpt_T_min   0.597
_exptl_absorpt_coefficient_mu    1.554
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6836
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0653 before and 0.0523 after correction.
The Ratio of minimum to maximum transmission is 0.9168.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.865
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             540
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_unetI/netI     0.0506
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20866
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.597
_diffrn_reflns_theta_min         3.024
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3366
_reflns_number_total             4486
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.453
_refine_diff_density_min         -0.612
_refine_diff_density_rms         0.144
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         4486
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0349
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0400P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0752
_refine_ls_wR_factor_ref         0.0821
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C1(H1), C8(H8), C2(H2A), C12(H12), C14(H14), C11(H11)
2.b Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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
Rh1 Rh 0.75080(3) 0.12139(3) 0.17886(2) 0.02324(9) Uani 1 1 d . . . . .
S1 S 0.53469(10) -0.04095(9) 0.23128(6) 0.02859(19) Uani 1 1 d . . . . .
Cl4 Cl 0.7409(2) 0.85379(14) 0.57084(9) 0.0939(5) Uani 1 1 d . . . . .
O2 O 0.5179(3) -0.0923(3) 0.33536(16) 0.0400(6) Uani 1 1 d . . . . .
N1 N 0.9538(3) 0.2660(3) 0.13681(18) 0.0246(6) Uani 1 1 d . . . . .
N2 N 0.7885(4) 0.1245(3) 0.31518(19) 0.0325(7) Uani 1 1 d . . . . .
H2 H 0.734(4) 0.069(4) 0.356(2) 0.039 Uiso 1 1 d R . . . .
O1 O 0.7733(3) 0.2575(3) 0.43284(16) 0.0421(6) Uani 1 1 d . . . . .
C3 C 1.2177(4) 0.4602(4) 0.0662(3) 0.0373(9) Uani 1 1 d . . . . .
H3 H 1.304454 0.527786 0.041526 0.045 Uiso 1 1 calc R . . . .
C5 C 1.0006(4) 0.3699(4) 0.1884(2) 0.0270(7) Uani 1 1 d . . . . .
C6 C 0.9124(4) 0.3825(4) 0.2818(2) 0.0274(7) Uani 1 1 d . . . . .
C7 C 0.8224(4) 0.2504(4) 0.3416(2) 0.0300(8) Uani 1 1 d . . . . .
C4 C 1.1356(4) 0.4657(4) 0.1535(2) 0.0343(8) Uani 1 1 d . . . . .
H4 H 1.170637 0.534193 0.189736 0.041 Uiso 1 1 calc R . . . .
C1 C 1.0390(4) 0.2570(4) 0.0539(2) 0.0311(8) Uani 1 1 d . . . . .
H1 H 1.008895 0.182428 0.020262 0.037 Uiso 1 1 calc R . . . .
C10 C 0.7709(4) 0.3988(4) 0.4650(2) 0.0345(8) Uani 1 1 d . . . . .
C8 C 0.9166(4) 0.5173(4) 0.3160(2) 0.0319(8) Uani 1 1 d . . . . .
H8 H 0.971348 0.604093 0.278639 0.038 Uiso 1 1 calc R . . . .
C2 C 1.1689(4) 0.3532(4) 0.0166(2) 0.0359(8) Uani 1 1 d . . . . .
H2A H 1.223383 0.345636 -0.042177 0.043 Uiso 1 1 calc R . . . .
C9 C 0.8400(4) 0.5322(4) 0.4076(2) 0.0321(8) Uani 1 1 d . . . . .
C12 C 0.6851(5) 0.5417(5) 0.5864(3) 0.0495(10) Uani 1 1 d . . . . .
H12 H 0.633540 0.546300 0.646317 0.059 Uiso 1 1 calc R . . . .
C15 C 0.5464(5) -0.2142(4) 0.1808(3) 0.0417(9) Uani 1 1 d . . . . .
H15A H 0.555997 -0.183403 0.112665 0.063 Uiso 1 1 calc GR . . . .
H15B H 0.447558 -0.273680 0.201245 0.063 Uiso 1 1 calc GR . . . .
H15C H 0.642148 -0.279313 0.201239 0.063 Uiso 1 1 calc GR . . . .
C14 C 0.8334(5) 0.6739(4) 0.4416(3) 0.0429(9) Uani 1 1 d . . . . .
H14 H 0.881871 0.764900 0.405120 0.051 Uiso 1 1 calc R . . . .
C16 C 0.3436(4) 0.0471(4) 0.1921(3) 0.0423(9) Uani 1 1 d . . . . .
H16A H 0.318724 0.142104 0.217174 0.063 Uiso 1 1 calc GR . . . .
H16B H 0.256353 -0.026885 0.214012 0.063 Uiso 1 1 calc GR . . . .
H16C H 0.351845 0.073892 0.123819 0.063 Uiso 1 1 calc GR . . . .
C13 C 0.7539(5) 0.6767(4) 0.5299(3) 0.0471(10) Uani 1 1 d . . . . .
C11 C 0.6929(5) 0.4002(5) 0.5542(3) 0.0467(10) Uani 1 1 d . . . . .
H11 H 0.646940 0.308543 0.591508 0.056 Uiso 1 1 calc R . . . .
Cl2 Cl 0.58144(10) 0.35311(10) 0.17760(6) 0.0376(2) Uani 1 1 d . . . . .
Cl3 Cl 0.93250(11) -0.10070(10) 0.18150(7) 0.0408(2) Uani 1 1 d . . . . .
Cl1 Cl 0.69125(11) 0.11807(11) 0.02365(6) 0.0411(2) 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
Rh1 S1 2.2655(8) . ?
Rh1 N1 2.077(2) . ?
Rh1 N2 2.019(3) . ?
Rh1 Cl2 2.3462(9) . ?
Rh1 Cl3 2.3346(9) . ?
Rh1 Cl1 2.3342(9) . ?
S1 O2 1.469(2) . ?
S1 C15 1.775(3) . ?
S1 C16 1.767(3) . ?
Cl4 C13 1.731(4) . ?
N1 C5 1.357(4) . ?
N1 C1 1.337(4) . ?
N2 H2 0.79(3) . ?
N2 C7 1.265(4) . ?
O1 C7 1.349(4) . ?
O1 C10 1.380(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.376(5) . ?
C3 C2 1.364(5) . ?
C5 C6 1.485(4) . ?
C5 C4 1.392(4) . ?
C6 C7 1.458(4) . ?
C6 C8 1.347(4) . ?
C4 H4 0.9300 . ?
C1 H1 0.9300 . ?
C1 C2 1.369(4) . ?
C10 C9 1.377(4) . ?
C10 C11 1.381(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.432(4) . ?
C2 H2A 0.9300 . ?
C9 C14 1.394(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.382(5) . ?
C12 C11 1.379(5) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C14 H14 0.9300 . ?
C14 C13 1.375(5) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C11 H11 0.9300 . ?

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
S1 Rh1 Cl2 92.75(3) . . ?
S1 Rh1 Cl3 90.25(3) . . ?
S1 Rh1 Cl1 88.09(3) . . ?
N1 Rh1 S1 177.30(7) . . ?
N1 Rh1 Cl2 88.39(7) . . ?
N1 Rh1 Cl3 88.55(7) . . ?
N1 Rh1 Cl1 94.35(7) . . ?
N2 Rh1 S1 89.39(8) . . ?
N2 Rh1 N1 88.20(10) . . ?
N2 Rh1 Cl2 87.80(9) . . ?
N2 Rh1 Cl3 90.70(9) . . ?
N2 Rh1 Cl1 176.80(9) . . ?
Cl3 Rh1 Cl2 176.64(3) . . ?
Cl1 Rh1 Cl2 90.35(3) . . ?
Cl1 Rh1 Cl3 91.28(4) . . ?
O2 S1 Rh1 112.82(10) . . ?
O2 S1 C15 108.02(16) . . ?
O2 S1 C16 109.35(16) . . ?
C15 S1 Rh1 113.11(13) . . ?
C16 S1 Rh1 112.25(13) . . ?
C16 S1 C15 100.54(18) . . ?
C5 N1 Rh1 123.1(2) . . ?
C1 N1 Rh1 117.6(2) . . ?
C1 N1 C5 119.3(3) . . ?
Rh1 N2 H2 118(3) . . ?
C7 N2 Rh1 122.4(2) . . ?
C7 N2 H2 110(3) . . ?
C7 O1 C10 121.5(2) . . ?
C4 C3 H3 120.8 . . ?
C2 C3 H3 120.8 . . ?
C2 C3 C4 118.4(3) . . ?
N1 C5 C6 121.5(3) . . ?
N1 C5 C4 119.3(3) . . ?
C4 C5 C6 119.2(3) . . ?
C7 C6 C5 122.3(3) . . ?
C8 C6 C5 120.6(3) . . ?
C8 C6 C7 117.1(3) . . ?
N2 C7 O1 116.0(3) . . ?
N2 C7 C6 124.7(3) . . ?
O1 C7 C6 119.3(3) . . ?
C3 C4 C5 120.8(3) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
N1 C1 H1 118.7 . . ?
N1 C1 C2 122.6(3) . . ?
C2 C1 H1 118.7 . . ?
O1 C10 C11 117.2(3) . . ?
C9 C10 O1 120.1(3) . . ?
C9 C10 C11 122.7(3) . . ?
C6 C8 H8 118.8 . . ?
C6 C8 C9 122.5(3) . . ?
C9 C8 H8 118.8 . . ?
C3 C2 C1 119.5(3) . . ?
C3 C2 H2A 120.2 . . ?
C1 C2 H2A 120.2 . . ?
C10 C9 C8 118.0(3) . . ?
C10 C9 C14 118.7(3) . . ?
C14 C9 C8 123.3(3) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.1(3) . . ?
S1 C15 H15A 109.5 . . ?
S1 C15 H15B 109.5 . . ?
S1 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C9 C14 H14 120.6 . . ?
C13 C14 C9 118.9(3) . . ?
C13 C14 H14 120.6 . . ?
S1 C16 H16A 109.5 . . ?
S1 C16 H16B 109.5 . . ?
S1 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C13 Cl4 119.5(3) . . ?
C14 C13 Cl4 118.9(3) . . ?
C14 C13 C12 121.6(3) . . ?
C10 C11 H11 121.0 . . ?
C12 C11 C10 118.0(3) . . ?
C12 C11 H11 121.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Rh1 N1 C5 C6 2.5(4) . . . . ?
Rh1 N1 C5 C4 -178.2(2) . . . . ?
Rh1 N1 C1 C2 176.1(2) . . . . ?
Rh1 N2 C7 O1 151.5(2) . . . . ?
Rh1 N2 C7 C6 -30.0(5) . . . . ?
N1 C5 C6 C7 25.7(5) . . . . ?
N1 C5 C6 C8 -156.1(3) . . . . ?
N1 C5 C4 C3 2.4(5) . . . . ?
N1 C1 C2 C3 1.8(5) . . . . ?
O1 C10 C9 C8 -1.5(5) . . . . ?
O1 C10 C9 C14 179.0(3) . . . . ?
O1 C10 C11 C12 -178.2(3) . . . . ?
C5 N1 C1 C2 -2.6(5) . . . . ?
C5 C6 C7 N2 -11.4(5) . . . . ?
C5 C6 C7 O1 167.0(3) . . . . ?
C5 C6 C8 C9 -177.0(3) . . . . ?
C6 C5 C4 C3 -178.3(3) . . . . ?
C6 C8 C9 C10 5.0(5) . . . . ?
C6 C8 C9 C14 -175.6(3) . . . . ?
C7 O1 C10 C9 -8.7(5) . . . . ?
C7 O1 C10 C11 169.3(3) . . . . ?
C7 C6 C8 C9 1.3(5) . . . . ?
C4 C3 C2 C1 1.1(5) . . . . ?
C4 C5 C6 C7 -153.6(3) . . . . ?
C4 C5 C6 C8 24.6(5) . . . . ?
C1 N1 C5 C6 -178.8(3) . . . . ?
C1 N1 C5 C4 0.5(4) . . . . ?
C10 O1 C7 N2 -166.3(3) . . . . ?
C10 O1 C7 C6 15.2(5) . . . . ?
C10 C9 C14 C13 -1.9(5) . . . . ?
C8 C6 C7 N2 170.3(3) . . . . ?
C8 C6 C7 O1 -11.2(5) . . . . ?
C8 C9 C14 C13 178.7(3) . . . . ?
C2 C3 C4 C5 -3.1(5) . . . . ?
C9 C10 C11 C12 -0.2(6) . . . . ?
C9 C14 C13 Cl4 -178.4(3) . . . . ?
C9 C14 C13 C12 1.9(6) . . . . ?
C13 C12 C11 C10 0.1(6) . . . . ?
C11 C10 C9 C8 -179.5(3) . . . . ?
C11 C10 C9 C14 1.0(6) . . . . ?
C11 C12 C13 Cl4 179.3(3) . . . . ?
C11 C12 C13 C14 -1.0(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_60
_database_code_depnum_ccdc_archive 'CCDC 2104117'
_audit_update_record             
;
2022-07-04 deposited with the CCDC.	2022-07-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '	C17 H13 Br Cl3 N2 O3 Rh, C H4 O'
_chemical_formula_sum            'C18 H17 Br Cl3 N2 O4 Rh'
_chemical_formula_weight         614.50

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
Rh Rh -1.1178 0.9187 '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                   7.9322(6)
_cell_length_b                   10.4973(9)
_cell_length_c                   14.0483(9)
_cell_angle_alpha                103.361(6)
_cell_angle_beta                 103.588(6)
_cell_angle_gamma                100.597(7)
_cell_volume                     1070.57(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    1757
_cell_measurement_theta_min      3.805
_cell_measurement_theta_max      25.7858

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.906
_exptl_crystal_F_000             604
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    3.066
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_max  0.632
_exptl_absorpt_correction_T_min  0.521
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0233
_diffrn_reflns_number            6502
_diffrn_reflns_av_unetI/netI     0.0618
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.266
_diffrn_reflns_theta_max         25.100
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.978
_reflns_number_total             3810
_reflns_number_gt                2845
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'

_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)+(0.0139P)²+5.7407P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3810
_refine_ls_number_parameters     263
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.0750
_refine_ls_R_factor_gt           0.0508
_refine_ls_wR_factor_ref         0.1054
_refine_ls_wR_factor_gt          0.0924
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_restrained_S_all      0.998
_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
Rh1 Rh 0.73482(7) 0.59432(6) 0.78025(4) 0.03530(16) Uani 1 1 d . . . . .
Br1 Br 0.69949(16) 1.01747(11) 1.45811(7) 0.0862(4) Uani 1 1 d . . . . .
Cl1 Cl 0.4580(2) 0.6156(2) 0.80300(15) 0.0540(5) Uani 1 1 d . . . . .
Cl2 Cl 0.5947(3) 0.4207(2) 0.63258(17) 0.0735(6) Uani 1 1 d . . . . .
Cl3 Cl 1.0158(2) 0.5806(2) 0.76268(13) 0.0481(5) Uani 1 1 d . . . . .
O1 O 0.7261(5) 0.7362(4) 0.6874(3) 0.0314(10) Uani 1 1 d . U . . .
H1 H 0.8299 0.7281 0.6941 0.047 Uiso 1 1 d R U . . .
O3 O 0.8375(6) 0.8931(5) 1.0485(3) 0.0470(12) Uani 1 1 d . . . . .
N1 N 0.7389(8) 0.4121(6) 1.0114(4) 0.0472(15) Uani 1 1 d . . . . .
H1A H 0.7335 0.4163 1.0725 0.057 Uiso 1 1 calc R U . . .
N2 N 0.7535(7) 0.4762(5) 0.8733(4) 0.0365(13) Uani 1 1 d . . . . .
O4 O 0.8494(6) 0.7597(5) 0.9065(3) 0.0457(12) Uani 1 1 d . . . . .
C1 C 0.7520(9) 0.3381(7) 0.8532(5) 0.0413(16) Uani 1 1 d . . . . .
C2 C 0.7684(10) 0.2474(8) 0.7683(6) 0.054(2) Uani 1 1 d . . . . .
H2 H 0.7847 0.2737 0.7115 0.065 Uiso 1 1 calc R U . . .
C3 C 0.7592(11) 0.1169(8) 0.7729(7) 0.066(2) Uani 1 1 d . . . . .
H3A H 0.7694 0.0536 0.7174 0.079 Uiso 1 1 calc R U . . .
C4 C 0.7353(13) 0.0757(9) 0.8571(7) 0.075(3) Uani 1 1 d . . . . .
H4 H 0.7259 -0.0144 0.8555 0.089 Uiso 1 1 calc R U . . .
C5 C 0.7253(11) 0.1648(8) 0.9419(6) 0.062(2) Uani 1 1 d . . . . .
H5 H 0.7104 0.1379 0.9986 0.074 Uiso 1 1 calc R U . . .
C6 C 0.7386(9) 0.2986(8) 0.9394(5) 0.0481(18) Uani 1 1 d . . . . .
C7 C 0.7490(9) 0.5155(7) 0.9700(5) 0.0372(15) Uani 1 1 d . . . . .
C8 C 0.7576(8) 0.6524(7) 1.0276(5) 0.0371(15) Uani 1 1 d . . . . .
C9 C 0.8151(8) 0.7669(7) 0.9898(5) 0.0362(15) Uani 1 1 d . . . . .
C10 C 0.7237(9) 0.6791(7) 1.1201(5) 0.0425(17) Uani 1 1 d . . . . .
H10 H 0.6855 0.6073 1.1447 0.051 Uiso 1 1 calc R U . . .
C11 C 0.7450(8) 0.8127(7) 1.1797(5) 0.0413(17) Uani 1 1 d . . . . .
C12 C 0.8064(9) 0.9193(7) 1.1436(5) 0.0441(17) Uani 1 1 d . . . . .
C13 C 0.8364(11) 1.0513(8) 1.1971(6) 0.055(2) Uani 1 1 d . . . . .
H13 H 0.8777 1.1204 1.1707 0.066 Uiso 1 1 calc R U . . .
C14 C 0.8046(11) 1.0805(8) 1.2908(6) 0.062(2) Uani 1 1 d . . . . .
H14 H 0.8231 1.1699 1.3282 0.074 Uiso 1 1 calc R U . . .
C15 C 0.7447(10) 0.9761(9) 1.3292(5) 0.054(2) Uani 1 1 d . . . . .
C16 C 0.7123(10) 0.8437(8) 1.2756(5) 0.0516(19) Uani 1 1 d . . . . .
H16 H 0.6693 0.7751 1.3019 0.062 Uiso 1 1 calc R U . . .
O2 O 0.8147(16) 0.6478(12) 0.5125(8) 0.204(5) Uani 1 1 d D . . . .
H2B H 0.7619 0.5931 0.5388 0.305 Uiso 1 1 d R U . . .
C17 C 0.5749(12) 0.7542(10) 0.6401(7) 0.080(3) Uani 1 1 d . U . . .
H17A H 0.5970 0.8194 0.6036 0.120 Uiso 1 1 calc R U . . .
H17B H 0.5012 0.6700 0.5927 0.120 Uiso 1 1 calc R U . . .
H17C H 0.5146 0.7867 0.6889 0.120 Uiso 1 1 calc R U . . .
C18 C 0.9129(18) 0.6456(17) 0.4548(10) 0.177(7) Uani 1 1 d D . . . .
H18A H 0.9642 0.7364 0.4560 0.266 Uiso 1 1 calc R U . . .
H18B H 0.8430 0.5945 0.3864 0.266 Uiso 1 1 calc R U . . .
H18C H 1.0069 0.6040 0.4777 0.266 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
Rh1 N2 1.999(5) . ?
Rh1 O4 2.055(5) . ?
Rh1 O1 2.195(4) . ?
Rh1 Cl2 2.299(2) . ?
Rh1 Cl3 2.3259(17) . ?
Rh1 Cl1 2.3344(18) . ?
Br1 C15 1.896(7) . ?
O1 C17 1.297(8) . ?
O1 H1 0.8290 . ?
O3 C9 1.343(8) . ?
O3 C12 1.391(7) . ?
N1 C7 1.344(8) . ?
N1 C6 1.373(9) . ?
N1 H1A 0.8600 . ?
N2 C7 1.335(8) . ?
N2 C1 1.408(8) . ?
O4 C9 1.251(7) . ?
C1 C6 1.388(9) . ?
C1 C2 1.393(9) . ?
C2 C3 1.376(10) . ?
C2 H2 0.9300 . ?
C3 C4 1.390(11) . ?
C3 H3A 0.9300 . ?
C4 C5 1.362(11) . ?
C4 H4 0.9300 . ?
C5 C6 1.398(10) . ?
C5 H5 0.9300 . ?
C7 C8 1.458(9) . ?
C8 C10 1.365(8) . ?
C8 C9 1.464(9) . ?
C10 C11 1.415(9) . ?
C10 H10 0.9300 . ?
C11 C12 1.386(9) . ?
C11 C16 1.408(9) . ?
C12 C13 1.362(10) . ?
C13 C14 1.373(9) . ?
C13 H13 0.9300 . ?
C14 C15 1.386(10) . ?
C14 H14 0.9300 . ?
C15 C16 1.363(10) . ?
C16 H16 0.9300 . ?
O2 C18 1.248(8) . ?
O2 H2B 0.8501 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?

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
N2 Rh1 O4 88.5(2) . . ?
N2 Rh1 O1 175.93(19) . . ?
O4 Rh1 O1 87.44(16) . . ?
N2 Rh1 Cl2 95.64(16) . . ?
O4 Rh1 Cl2 175.23(15) . . ?
O1 Rh1 Cl2 88.40(11) . . ?
N2 Rh1 Cl3 90.05(15) . . ?
O4 Rh1 Cl3 90.81(14) . . ?
O1 Rh1 Cl3 89.31(12) . . ?
Cl2 Rh1 Cl3 91.46(8) . . ?
N2 Rh1 Cl1 90.06(15) . . ?
O4 Rh1 Cl1 87.01(14) . . ?
O1 Rh1 Cl1 90.43(12) . . ?
Cl2 Rh1 Cl1 90.69(8) . . ?
Cl3 Rh1 Cl1 177.82(8) . . ?
C17 O1 Rh1 121.1(5) . . ?
C17 O1 H1 155.1 . . ?
Rh1 O1 H1 79.3 . . ?
C9 O3 C12 122.5(5) . . ?
C7 N1 C6 108.1(6) . . ?
C7 N1 H1A 125.9 . . ?
C6 N1 H1A 125.9 . . ?
C7 N2 C1 105.6(5) . . ?
C7 N2 Rh1 123.3(4) . . ?
C1 N2 Rh1 130.6(4) . . ?
C9 O4 Rh1 122.9(4) . . ?
C6 C1 C2 120.7(7) . . ?
C6 C1 N2 108.1(6) . . ?
C2 C1 N2 131.2(6) . . ?
C3 C2 C1 116.4(7) . . ?
C3 C2 H2 121.8 . . ?
C1 C2 H2 121.8 . . ?
C2 C3 C4 122.7(8) . . ?
C2 C3 H3A 118.7 . . ?
C4 C3 H3A 118.7 . . ?
C5 C4 C3 121.3(8) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
C4 C5 C6 116.7(7) . . ?
C4 C5 H5 121.6 . . ?
C6 C5 H5 121.6 . . ?
N1 C6 C1 106.5(6) . . ?
N1 C6 C5 131.5(7) . . ?
C1 C6 C5 122.0(7) . . ?
N2 C7 N1 111.6(6) . . ?
N2 C7 C8 126.2(6) . . ?
N1 C7 C8 122.2(6) . . ?
C10 C8 C7 121.9(6) . . ?
C10 C8 C9 118.0(6) . . ?
C7 C8 C9 120.0(5) . . ?
O4 C9 O3 115.0(6) . . ?
O4 C9 C8 126.0(6) . . ?
O3 C9 C8 119.0(5) . . ?
C8 C10 C11 121.9(6) . . ?
C8 C10 H10 119.0 . . ?
C11 C10 H10 119.0 . . ?
C12 C11 C16 118.0(7) . . ?
C12 C11 C10 118.6(6) . . ?
C16 C11 C10 123.3(7) . . ?
C13 C12 C11 122.8(6) . . ?
C13 C12 O3 117.4(6) . . ?
C11 C12 O3 119.8(6) . . ?
C12 C13 C14 118.8(7) . . ?
C12 C13 H13 120.6 . . ?
C14 C13 H13 120.6 . . ?
C13 C14 C15 119.8(7) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C16 C15 C14 121.8(7) . . ?
C16 C15 Br1 118.8(6) . . ?
C14 C15 Br1 119.4(6) . . ?
C15 C16 C11 118.9(7) . . ?
C15 C16 H16 120.6 . . ?
C11 C16 H16 120.6 . . ?
C18 O2 H2B 137.7 . . ?
O1 C17 H17A 109.5 . . ?
O1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
O1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O2 C18 H18A 109.5 . . ?
O2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 Cl3 0.83 2.52 3.179(5) 137.0 .
N1 H1A Cl1 0.86 2.61 3.379(6) 149.4 2_667
N1 H1A Cl3 0.86 2.66 3.285(6) 130.2 2_767
C2 H2 Cl2 0.93 2.60 3.184(8) 121.5 .
C13 H13 Cl3 0.93 2.96 3.693(8) 137.3 2_777
C17 H17B Cl2 0.96 2.98 3.512(10) 115.9 .
C17 H17B Cl2 0.96 2.95 3.643(10) 129.9 2_666
C17 H17C Cl1 0.96 2.71 3.202(9) 112.2 .

_refine_diff_density_max         1.037
_refine_diff_density_min         -0.700
_refine_diff_density_rms         0.110

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_222_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2104119'
_audit_update_record             
;
2022-07-04 deposited with the CCDC.	2022-07-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H26 Cl3 N2 O2 Rh S'
_chemical_formula_sum            'C24 H26 Cl3 N2 O2 Rh S'
_chemical_formula_weight         615.79

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'
Cl Cl 0.1484 0.1585 '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'
Rh Rh -1.1178 0.9187 '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'

_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                   8.3861(3)
_cell_length_b                   11.4423(4)
_cell_length_c                   13.9193(5)
_cell_angle_alpha                78.1580(10)
_cell_angle_beta                 88.8140(10)
_cell_angle_gamma                80.0930(10)
_cell_volume                     1287.58(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9925
_cell_measurement_theta_min      2.991
_cell_measurement_theta_max      27.448

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            RED
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_F_000             624
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    1.080
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6788
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0622 before and 0.0501 after correction.
The Ratio of minimum to maximum transmission is 0.9105.
The λ/2 correction factor is Not present.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23527
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.991
_diffrn_reflns_theta_max         25.099
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.983
_reflns_number_total             4579
_reflns_number_gt                3893
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'

_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)+(0.0270P)²+0.7709P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4579
_refine_ls_number_parameters     303
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0242
_refine_ls_wR_factor_ref         0.0584
_refine_ls_wR_factor_gt          0.0549
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.007
_refine_ls_shift/su_max          0.000
_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
Rh1 Rh 0.70907(2) 0.39566(2) 0.27812(2) 0.02104(7) Uani 1 1 d . . . . .
S1 S 0.86386(7) 0.42318(6) 0.40005(5) 0.02635(15) Uani 1 1 d . . . . .
Cl3 Cl 0.48583(7) 0.38150(6) 0.37982(5) 0.03172(15) Uani 1 1 d . . . . .
Cl1 Cl 0.79007(8) 0.18576(6) 0.33715(5) 0.03689(17) Uani 1 1 d . . . . .
Cl2 Cl 0.93007(8) 0.42599(6) 0.17377(5) 0.03747(17) Uani 1 1 d . . . . .
O2 O 0.8747(2) 0.55193(16) 0.39234(14) 0.0390(5) Uani 1 1 d . . . . .
O1 O 0.44791(19) 0.73495(14) 0.25273(12) 0.0264(4) Uani 1 1 d . . . . .
N2 N 0.6392(2) 0.57667(17) 0.24461(15) 0.0258(5) Uani 1 1 d . . . . .
H2 H 0.6649 0.6000 0.2963 0.031 Uiso 1 1 d R U . . .
N1 N 0.5574(2) 0.38784(17) 0.15898(14) 0.0241(5) Uani 1 1 d . . . . .
C18 C 0.2887(3) 0.7907(2) 0.25559(17) 0.0259(5) Uani 1 1 d . . . . .
C11 C 0.4903(3) 0.6246(2) 0.22982(17) 0.0236(5) Uani 1 1 d . . . . .
C21 C 0.4954(4) 0.8842(3) 0.4022(2) 0.0543(9) Uani 1 1 d . . . . .
H21A H 0.5430 0.8087 0.3854 0.081 Uiso 1 1 calc R U . . .
H21B H 0.4275 0.8691 0.4581 0.081 Uiso 1 1 calc R U . . .
H21C H 0.5794 0.9251 0.4175 0.081 Uiso 1 1 calc R U . . .
C20 C 0.5023(4) 0.9924(3) 0.2274(2) 0.0486(8) Uani 1 1 d . . . . .
H20A H 0.5816 1.0367 0.2438 0.073 Uiso 1 1 calc R U . . .
H20B H 0.4378 1.0404 0.1724 0.073 Uiso 1 1 calc R U . . .
H20C H 0.5558 0.9182 0.2108 0.073 Uiso 1 1 calc R U . . .
C9 C 0.4172(3) 0.4653(2) 0.14097(17) 0.0254(5) Uani 1 1 d . . . . .
C19 C 0.3936(3) 0.9638(2) 0.3151(2) 0.0349(6) Uani 1 1 d . . . . .
C23 C 1.0631(3) 0.3399(3) 0.4050(2) 0.0472(8) Uani 1 1 d . . . . .
H23A H 1.0588 0.2551 0.4143 0.071 Uiso 1 1 calc R U . . .
H23B H 1.1217 0.3543 0.4587 0.071 Uiso 1 1 calc R U . . .
H23C H 1.1167 0.3653 0.3446 0.071 Uiso 1 1 calc R U . . .
C10 C 0.3710(3) 0.5698(2) 0.18990(17) 0.0252(5) Uani 1 1 d . . . . .
C13 C 0.1688(3) 0.7331(2) 0.22873(19) 0.0298(6) Uani 1 1 d . . . . .
C17 C 0.2594(3) 0.9002(2) 0.28735(19) 0.0311(6) Uani 1 1 d . . . . .
C14 C 0.0070(3) 0.7870(3) 0.2345(2) 0.0447(7) Uani 1 1 d . . . . .
H14 H -0.0761 0.7507 0.2169 0.054 Uiso 1 1 calc R U . . .
C24 C 0.7955(4) 0.3671(3) 0.51853(19) 0.0431(7) Uani 1 1 d . . . . .
H24A H 0.6930 0.4144 0.5292 0.065 Uiso 1 1 calc R U . . .
H24B H 0.8728 0.3724 0.5667 0.065 Uiso 1 1 calc R U . . .
H24C H 0.7835 0.2841 0.5241 0.065 Uiso 1 1 calc R U . . .
C1 C 0.5950(3) 0.2987(2) 0.10285(17) 0.0278(6) Uani 1 1 d . . . . .
C6 C 0.4794(3) 0.2820(2) 0.03637(18) 0.0325(6) Uani 1 1 d . . . . .
C5 C 0.5181(4) 0.1873(3) -0.0160(2) 0.0442(8) Uani 1 1 d . . . . .
H5 H 0.4406 0.1736 -0.0573 0.053 Uiso 1 1 calc R U . . .
C8 C 0.3059(3) 0.4557(2) 0.06912(19) 0.0333(6) Uani 1 1 d . . . . .
H8 H 0.2128 0.5138 0.0547 0.040 Uiso 1 1 calc R U . . .
C12 C 0.2154(3) 0.6233(2) 0.19407(19) 0.0304(6) Uani 1 1 d . . . . .
H12 H 0.1349 0.5870 0.1734 0.036 Uiso 1 1 calc R U . . .
C7 C 0.3338(4) 0.3630(3) 0.02136(19) 0.0386(7) Uani 1 1 d . . . . .
H7 H 0.2558 0.3533 -0.0215 0.046 Uiso 1 1 calc R U . . .
C16 C 0.0962(4) 0.9486(3) 0.2916(2) 0.0489(8) Uani 1 1 d . . . . .
H16 H 0.0686 1.0216 0.3123 0.059 Uiso 1 1 calc R U . . .
C22 C 0.3239(4) 1.0839(3) 0.3442(3) 0.0671(11) Uani 1 1 d . . . . .
H22A H 0.2542 1.0693 0.3994 0.101 Uiso 1 1 calc R U . . .
H22B H 0.2631 1.1371 0.2899 0.101 Uiso 1 1 calc R U . . .
H22C H 0.4107 1.1208 0.3616 0.101 Uiso 1 1 calc R U . . .
C2 C 0.7483(3) 0.2252(2) 0.1089(2) 0.0372(7) Uani 1 1 d . . . . .
H2A H 0.8275 0.2361 0.1504 0.045 Uiso 1 1 calc R U . . .
C15 C -0.0273(4) 0.8940(3) 0.2665(3) 0.0568(9) Uani 1 1 d . . . . .
H15 H -0.1345 0.9302 0.2714 0.068 Uiso 1 1 calc R U . . .
C4 C 0.6648(4) 0.1169(3) -0.0071(2) 0.0478(8) Uani 1 1 d . . . . .
H4 H 0.6882 0.0546 -0.0415 0.057 Uiso 1 1 calc R U . . .
C3 C 0.7818(4) 0.1376(3) 0.0541(2) 0.0453(8) Uani 1 1 d . . . . .
H3 H 0.8848 0.0909 0.0578 0.054 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
Rh1 N2 2.0120(19) . ?
Rh1 N1 2.1362(19) . ?
Rh1 S1 2.2618(6) . ?
Rh1 Cl3 2.3314(6) . ?
Rh1 Cl1 2.3573(6) . ?
Rh1 Cl2 2.3597(7) . ?
S1 O2 1.4734(18) . ?
S1 C24 1.764(3) . ?
S1 C23 1.770(3) . ?
O1 C11 1.352(3) . ?
O1 C18 1.381(3) . ?
N2 C11 1.276(3) . ?
N2 H2 0.8599 . ?
N1 C9 1.339(3) . ?
N1 C1 1.399(3) . ?
C18 C13 1.389(3) . ?
C18 C17 1.394(3) . ?
C11 C10 1.444(3) . ?
C21 C19 1.532(4) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C20 C19 1.524(4) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C9 C8 1.415(3) . ?
C9 C10 1.485(3) . ?
C19 C22 1.529(4) . ?
C19 C17 1.536(4) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C10 C12 1.348(3) . ?
C13 C14 1.399(4) . ?
C13 C12 1.427(4) . ?
C17 C16 1.390(4) . ?
C14 C15 1.370(4) . ?
C14 H14 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C1 C2 1.403(4) . ?
C1 C6 1.416(3) . ?
C6 C7 1.391(4) . ?
C6 C5 1.416(4) . ?
C5 C4 1.342(4) . ?
C5 H5 0.9300 . ?
C8 C7 1.349(4) . ?
C8 H8 0.9300 . ?
C12 H12 0.9300 . ?
C7 H7 0.9300 . ?
C16 C15 1.383(4) . ?
C16 H16 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C2 C3 1.369(4) . ?
C2 H2A 0.9300 . ?
C15 H15 0.9300 . ?
C4 C3 1.394(4) . ?
C4 H4 0.9300 . ?
C3 H3 0.9300 . ?

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
N2 Rh1 N1 86.98(8) . . ?
N2 Rh1 S1 87.63(6) . . ?
N1 Rh1 S1 174.60(5) . . ?
N2 Rh1 Cl3 89.16(6) . . ?
N1 Rh1 Cl3 88.06(6) . . ?
S1 Rh1 Cl3 92.27(2) . . ?
N2 Rh1 Cl1 173.17(6) . . ?
N1 Rh1 Cl1 98.44(5) . . ?
S1 Rh1 Cl1 86.96(2) . . ?
Cl3 Rh1 Cl1 86.89(2) . . ?
N2 Rh1 Cl2 86.57(6) . . ?
N1 Rh1 Cl2 92.28(6) . . ?
S1 Rh1 Cl2 86.98(2) . . ?
Cl3 Rh1 Cl2 175.69(2) . . ?
Cl1 Rh1 Cl2 97.31(3) . . ?
O2 S1 C24 108.21(13) . . ?
O2 S1 C23 108.14(13) . . ?
C24 S1 C23 101.06(15) . . ?
O2 S1 Rh1 111.85(8) . . ?
C24 S1 Rh1 113.41(10) . . ?
C23 S1 Rh1 113.50(10) . . ?
C11 O1 C18 122.67(18) . . ?
C11 N2 Rh1 121.43(16) . . ?
C11 N2 H2 103.6 . . ?
Rh1 N2 H2 103.7 . . ?
C9 N1 C1 118.6(2) . . ?
C9 N1 Rh1 119.43(15) . . ?
C1 N1 Rh1 121.82(16) . . ?
O1 C18 C13 118.1(2) . . ?
O1 C18 C17 117.4(2) . . ?
C13 C18 C17 124.5(2) . . ?
N2 C11 O1 115.5(2) . . ?
N2 C11 C10 124.4(2) . . ?
O1 C11 C10 120.1(2) . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N1 C9 C8 121.3(2) . . ?
N1 C9 C10 123.3(2) . . ?
C8 C9 C10 115.4(2) . . ?
C20 C19 C22 107.2(3) . . ?
C20 C19 C21 109.6(3) . . ?
C22 C19 C21 107.6(3) . . ?
C20 C19 C17 109.8(2) . . ?
C22 C19 C17 111.7(2) . . ?
C21 C19 C17 110.9(2) . . ?
S1 C23 H23A 109.5 . . ?
S1 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
S1 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C12 C10 C11 116.3(2) . . ?
C12 C10 C9 121.6(2) . . ?
C11 C10 C9 122.1(2) . . ?
C18 C13 C14 118.5(2) . . ?
C18 C13 C12 118.9(2) . . ?
C14 C13 C12 122.6(2) . . ?
C16 C17 C18 114.0(2) . . ?
C16 C17 C19 122.1(2) . . ?
C18 C17 C19 123.8(2) . . ?
C15 C14 C13 118.9(3) . . ?
C15 C14 H14 120.5 . . ?
C13 C14 H14 120.5 . . ?
S1 C24 H24A 109.5 . . ?
S1 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
S1 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N1 C1 C2 121.4(2) . . ?
N1 C1 C6 120.5(2) . . ?
C2 C1 C6 118.1(2) . . ?
C7 C6 C5 122.0(3) . . ?
C7 C6 C1 118.7(2) . . ?
C5 C6 C1 119.2(3) . . ?
C4 C5 C6 121.1(3) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C7 C8 C9 120.5(3) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 H8 119.7 . . ?
C10 C12 C13 122.9(2) . . ?
C10 C12 H12 118.5 . . ?
C13 C12 H12 118.5 . . ?
C8 C7 C6 119.9(2) . . ?
C8 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
C15 C16 C17 123.5(3) . . ?
C15 C16 H16 118.2 . . ?
C17 C16 H16 118.2 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C3 C2 C1 120.4(3) . . ?
C3 C2 H2A 119.8 . . ?
C1 C2 H2A 119.8 . . ?
C14 C15 C16 120.5(3) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C5 C4 C3 119.6(3) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C2 C3 C4 121.3(3) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?

_refine_diff_density_max         0.474
_refine_diff_density_min         -0.551
_refine_diff_density_rms         0.062

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_23
_database_code_depnum_ccdc_archive 'CCDC 2104118'
_audit_update_record             
;
2022-07-04 deposited with the CCDC.	2022-07-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H21 Cl3 N O3 Rh S, CH4O'
_chemical_formula_sum            'C22 H25 Cl3 N O4 Rh S'
_chemical_formula_weight         608.75

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1180 0.9190 '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'

_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                   11.8588(8)
_cell_length_b                   13.4613(12)
_cell_length_c                   15.8363(8)
_cell_angle_alpha                80.727(6)
_cell_angle_beta                 87.740(5)
_cell_angle_gamma                80.679(6)
_cell_volume                     2461.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    4063
_cell_measurement_theta_min      3.6760
_cell_measurement_theta_max      28.1460

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_F_000             1232
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    1.133
_shelx_estimated_absorpt_T_min   0.686
_shelx_estimated_absorpt_T_max   0.822
_exptl_absorpt_correction_T_min  0.719
_exptl_absorpt_correction_T_max  0.817
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;


_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0233
_diffrn_reflns_number            16384
_diffrn_reflns_av_unetI/netI     0.0660
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.367
_diffrn_reflns_theta_max         25.099
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.982
_reflns_number_total             8734
_reflns_number_gt                6109
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'

_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)+(0.0493P)²+6.3726P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8734
_refine_ls_number_parameters     588
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0805
_refine_ls_R_factor_gt           0.0502
_refine_ls_wR_factor_ref         0.1396
_refine_ls_wR_factor_gt          0.1146
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.020
_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
Rh1 Rh 0.16585(4) 0.20521(3) -0.19029(3) 0.03693(14) Uani 1 1 d D . . . .
Cl4 Cl 0.32431(14) 0.28496(13) -0.18577(12) 0.0590(5) Uani 1 1 d . . . . .
Cl5 Cl 0.23434(15) 0.12222(13) -0.30245(10) 0.0524(4) Uani 1 1 d . . . . .
Cl6 Cl -0.00354(13) 0.13655(11) -0.19199(10) 0.0443(4) Uani 1 1 d . . . . .
S1 S 0.23521(14) -0.02420(12) 0.04994(10) 0.0465(4) Uani 1 1 d . . . . .
O1 O -0.0568(3) 0.2999(3) -0.0125(2) 0.0391(10) Uani 1 1 d . . . . .
O2 O 0.0982(4) 0.3233(3) -0.2821(3) 0.0635(14) Uani 1 1 d . . . . .
H2 H 0.1204 0.3311 -0.3343 0.095 Uiso 1 1 d DR U . . .
O7 O 0.0883(3) 0.2870(3) -0.0991(2) 0.0413(10) Uani 1 1 d . . . . .
N1 N 0.2309(4) 0.0942(4) -0.0947(3) 0.0357(11) Uani 1 1 d . . . . .
C1 C 0.3348(5) 0.0263(4) -0.0942(4) 0.0380(14) Uani 1 1 d . . . . .
C2 C 0.4209(5) 0.0281(5) -0.1563(4) 0.0462(15) Uani 1 1 d . . . . .
H2A H 0.4143 0.0779 -0.2047 0.055 Uiso 1 1 calc R U . . .
C3 C 0.5162(6) -0.0457(6) -0.1442(5) 0.0567(18) Uani 1 1 d . . . . .
H3 H 0.5738 -0.0465 -0.1857 0.068 Uiso 1 1 calc R U . . .
C4 C 0.5282(6) -0.1202(6) -0.0701(5) 0.060(2) Uani 1 1 d . . . . .
H4 H 0.5935 -0.1693 -0.0637 0.073 Uiso 1 1 calc R U . . .
C5 C 0.4454(6) -0.1212(5) -0.0076(5) 0.0550(18) Uani 1 1 d . . . . .
H5 H 0.4529 -0.1700 0.0415 0.066 Uiso 1 1 calc R U . . .
C6 C 0.3479(5) -0.0452(5) -0.0207(4) 0.0444(15) Uani 1 1 d . . . . .
C7 C 0.1726(5) 0.0783(4) -0.0224(4) 0.0359(13) Uani 1 1 d . . . . .
C8 C 0.0660(5) 0.1380(4) 0.0016(4) 0.0361(13) Uani 1 1 d . . . . .
C9 C 0.0356(5) 0.2421(4) -0.0396(4) 0.0376(14) Uani 1 1 d . . . . .
C10 C -0.0010(5) 0.1024(4) 0.0671(4) 0.0378(14) Uani 1 1 d . . . . .
H10 H 0.0193 0.0364 0.0960 0.045 Uiso 1 1 calc R U . . .
C11 C -0.1024(5) 0.1643(4) 0.0926(4) 0.0377(13) Uani 1 1 d . . . . .
C12 C -0.1755(5) 0.1260(5) 0.1588(4) 0.0418(15) Uani 1 1 d . . . . .
H12 H -0.1581 0.0601 0.1885 0.050 Uiso 1 1 calc R U . . .
C13 C -0.2719(5) 0.1891(5) 0.1773(4) 0.0461(16) Uani 1 1 d . . . . .
H13 H -0.3230 0.1652 0.2187 0.055 Uiso 1 1 calc R U . . .
C14 C -0.2945(5) 0.2880(5) 0.1352(4) 0.0482(16) Uani 1 1 d . . . . .
H14 H -0.3608 0.3285 0.1507 0.058 Uiso 1 1 calc R U . . .
C15 C -0.2259(5) 0.3316(5) 0.0716(4) 0.0400(14) Uani 1 1 d . . . . .
C16 C -0.1293(5) 0.2642(4) 0.0523(4) 0.0362(13) Uani 1 1 d . . . . .
C17 C -0.2530(5) 0.4414(5) 0.0265(4) 0.0474(16) Uani 1 1 d . . . . .
C18 C -0.1562(6) 0.5008(5) 0.0358(5) 0.068(2) Uani 1 1 d . . . . .
H18A H -0.1492 0.5069 0.0949 0.102 Uiso 1 1 calc R U . . .
H18B H -0.1726 0.5675 0.0025 0.102 Uiso 1 1 calc R U . . .
H18C H -0.0859 0.4654 0.0158 0.102 Uiso 1 1 calc R U . . .
C19 C -0.2747(7) 0.4415(6) -0.0682(5) 0.076(2) Uani 1 1 d . . . . .
H19A H -0.2057 0.4129 -0.0950 0.114 Uiso 1 1 calc R U . . .
H19B H -0.2986 0.5102 -0.0959 0.114 Uiso 1 1 calc R U . . .
H19C H -0.3335 0.4014 -0.0731 0.114 Uiso 1 1 calc R U . . .
C20 C -0.3616(6) 0.4978(6) 0.0653(5) 0.067(2) Uani 1 1 d . . . . .
H20A H -0.4246 0.4623 0.0608 0.100 Uiso 1 1 calc R U . . .
H20B H -0.3786 0.5660 0.0347 0.100 Uiso 1 1 calc R U . . .
H20C H -0.3492 0.5002 0.1244 0.100 Uiso 1 1 calc R U . . .
C21 C -0.0036(6) 0.3907(5) -0.2724(5) 0.0620(19) Uani 1 1 d D . . . .
H21A H -0.0149 0.4420 -0.3223 0.093 Uiso 1 1 calc R U . . .
H21B H 0.0014 0.4226 -0.2230 0.093 Uiso 1 1 calc R U . . .
H21C H -0.0669 0.3536 -0.2654 0.093 Uiso 1 1 calc R U . . .
Rh2 Rh 0.16465(4) 0.20316(3) 0.30432(3) 0.03676(14) Uani 1 1 d D . . . .
Cl1 Cl 0.21796(13) 0.12312(13) 0.44335(10) 0.0487(4) Uani 1 1 d . . . . .
Cl2 Cl 0.15515(14) 0.35796(12) 0.35002(11) 0.0504(4) Uani 1 1 d . . . . .
Cl3 Cl 0.12395(16) 0.27579(13) 0.16410(10) 0.0575(5) Uani 1 1 d . . . . .
S2 S -0.17053(13) 0.10291(12) 0.39268(11) 0.0436(4) Uani 1 1 d . . . . .
O3 O 0.2095(3) -0.1027(3) 0.3192(2) 0.0395(9) Uani 1 1 d . . . . .
O4 O 0.3372(3) 0.2043(3) 0.2781(3) 0.0550(12) Uani 1 1 d . . . . .
H4A H 0.3875 0.1546 0.2883 0.083 Uiso 1 1 d DR U . . .
O8 O 0.1897(3) 0.0587(3) 0.2706(3) 0.0449(11) Uani 1 1 d . . . . .
N2 N -0.0013(4) 0.1896(4) 0.3288(3) 0.0365(11) Uani 1 1 d . . . . .
C22 C -0.0969(5) 0.2671(4) 0.3256(4) 0.0400(14) Uani 1 1 d . . . . .
C23 C -0.1010(6) 0.3691(5) 0.2882(4) 0.0494(16) Uani 1 1 d . . . . .
H23 H -0.0372 0.3926 0.2611 0.059 Uiso 1 1 calc R U . . .
C24 C -0.2031(6) 0.4332(5) 0.2931(5) 0.065(2) Uani 1 1 d . . . . .
H24 H -0.2074 0.5016 0.2694 0.078 Uiso 1 1 calc R U . . .
C25 C -0.2997(6) 0.4000(5) 0.3320(5) 0.064(2) Uani 1 1 d . . . . .
H25 H -0.3668 0.4460 0.3345 0.077 Uiso 1 1 calc R U . . .
C26 C -0.2969(6) 0.2989(5) 0.3672(5) 0.0562(18) Uani 1 1 d . . . . .
H26 H -0.3613 0.2758 0.3936 0.067 Uiso 1 1 calc R U . . .
C27 C -0.1946(5) 0.2324(5) 0.3618(4) 0.0426(15) Uani 1 1 d . . . . .
C28 C -0.0301(5) 0.0986(4) 0.3603(3) 0.0357(13) Uani 1 1 d . . . . .
C29 C 0.0440(5) 0.0006(4) 0.3666(4) 0.0352(13) Uani 1 1 d . . . . .
C30 C 0.1485(5) -0.0103(4) 0.3174(4) 0.0373(13) Uani 1 1 d . . . . .
C31 C 0.0103(5) -0.0834(4) 0.4123(4) 0.0377(13) Uani 1 1 d . . . . .
H31 H -0.0592 -0.0775 0.4419 0.045 Uiso 1 1 calc R U . . .
C32 C 0.0794(5) -0.1810(4) 0.4159(3) 0.0365(13) Uani 1 1 d . . . . .
C33 C 0.0482(5) -0.2689(5) 0.4669(4) 0.0439(15) Uani 1 1 d . . . . .
H33 H -0.0191 -0.2649 0.4992 0.053 Uiso 1 1 calc R U . . .
C34 C 0.1188(6) -0.3595(5) 0.4677(4) 0.0536(18) Uani 1 1 d . . . . .
H34 H 0.0999 -0.4179 0.5014 0.064 Uiso 1 1 calc R U . . .
C35 C 0.2182(6) -0.3657(5) 0.4188(4) 0.0552(18) Uani 1 1 d . . . . .
H35 H 0.2643 -0.4289 0.4205 0.066 Uiso 1 1 calc R U . . .
C36 C 0.2527(5) -0.2811(5) 0.3668(4) 0.0453(15) Uani 1 1 d . . . . .
C37 C 0.1796(5) -0.1900(4) 0.3682(4) 0.0373(14) Uani 1 1 d . . . . .
C38 C 0.3641(6) -0.2869(5) 0.3153(5) 0.0554(18) Uani 1 1 d . . . . .
C39 C 0.4434(6) -0.2242(7) 0.3489(5) 0.081(3) Uani 1 1 d . . . . .
H39A H 0.4061 -0.1549 0.3456 0.121 Uiso 1 1 calc R U . . .
H39B H 0.5123 -0.2263 0.3149 0.121 Uiso 1 1 calc R U . . .
H39C H 0.4617 -0.2519 0.4074 0.121 Uiso 1 1 calc R U . . .
C40 C 0.3422(7) -0.2495(6) 0.2202(5) 0.073(2) Uani 1 1 d . . . . .
H40A H 0.2895 -0.2875 0.2003 0.110 Uiso 1 1 calc R U . . .
H40B H 0.4129 -0.2591 0.1887 0.110 Uiso 1 1 calc R U . . .
H40C H 0.3103 -0.1784 0.2119 0.110 Uiso 1 1 calc R U . . .
C41 C 0.4269(8) -0.3980(6) 0.3237(6) 0.097(3) Uani 1 1 d . U . . .
H41A H 0.4412 -0.4245 0.3829 0.146 Uiso 1 1 calc R U . . .
H41B H 0.4982 -0.3994 0.2926 0.146 Uiso 1 1 calc R U . . .
H41C H 0.3804 -0.4390 0.3006 0.146 Uiso 1 1 calc R U . . .
C42 C 0.3844(7) 0.2901(5) 0.2335(5) 0.077(2) Uani 1 1 d D . . . .
H42A H 0.4534 0.2664 0.2040 0.115 Uiso 1 1 calc R U . . .
H42B H 0.4013 0.3317 0.2738 0.115 Uiso 1 1 calc R U . . .
H42C H 0.3302 0.3296 0.1929 0.115 Uiso 1 1 calc R U . . .
O5 O 0.1844(7) 0.3667(8) -0.4424(5) 0.126(3) Uani 1 1 d . . . . .
H5A H 0.1615 0.3617 -0.4895 0.189 Uiso 1 1 calc R U . . .
C43 C 0.2942(10) 0.3593(10) -0.4450(8) 0.137(4) Uani 1 1 d . U . . .
H43A H 0.3218 0.3584 -0.3887 0.206 Uiso 1 1 calc R U . . .
H43B H 0.3158 0.4165 -0.4829 0.206 Uiso 1 1 calc R U . . .
H43C H 0.3269 0.2974 -0.4655 0.206 Uiso 1 1 calc R U . . .
O6 O 0.4899(9) 0.1384(9) 0.4035(7) 0.187(4) Uani 1 1 d D U . . .
H6 H 0.4251 0.1486 0.4236 0.281 Uiso 1 1 d R U . . .
C44 C 0.5344(14) 0.0474(12) 0.3856(12) 0.200(7) Uani 1 1 d D U . . .
H44A H 0.5973 0.0538 0.3460 0.300 Uiso 1 1 calc R U . . .
H44B H 0.4772 0.0188 0.3605 0.300 Uiso 1 1 calc R U . . .
H44C H 0.5611 0.0036 0.4373 0.300 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
Rh1 N1 2.027(5) . ?
Rh1 O2 2.054(4) . ?
Rh1 O7 2.055(4) . ?
Rh1 Cl5 2.3009(16) . ?
Rh1 Cl4 2.3190(17) . ?
Rh1 Cl6 2.3460(15) . ?
S1 C6 1.726(6) . ?
S1 C7 1.730(6) . ?
O1 C9 1.336(7) . ?
O1 C16 1.389(6) . ?
O2 C21 1.407(7) . ?
O2 H2 0.8534 . ?
O7 C9 1.240(6) . ?
N1 C7 1.320(7) . ?
N1 C1 1.411(7) . ?
C1 C6 1.381(8) . ?
C1 C2 1.390(8) . ?
C2 C3 1.375(9) . ?
C2 H2A 0.9300 . ?
C3 C4 1.411(10) . ?
C3 H3 0.9300 . ?
C4 C5 1.367(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.412(8) . ?
C5 H5 0.9300 . ?
C7 C8 1.456(8) . ?
C8 C10 1.355(8) . ?
C8 C9 1.442(8) . ?
C10 C11 1.432(8) . ?
C10 H10 0.9300 . ?
C11 C16 1.386(8) . ?
C11 C12 1.419(8) . ?
C12 C13 1.361(8) . ?
C12 H12 0.9300 . ?
C13 C14 1.379(9) . ?
C13 H13 0.9300 . ?
C14 C15 1.386(8) . ?
C14 H14 0.9300 . ?
C15 C16 1.397(8) . ?
C15 C17 1.524(8) . ?
C17 C18 1.526(9) . ?
C17 C19 1.532(10) . ?
C17 C20 1.543(9) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
Rh2 N2 2.022(4) . ?
Rh2 O8 2.071(4) . ?
Rh2 O4 2.074(4) . ?
Rh2 Cl2 2.2983(17) . ?
Rh2 Cl3 2.3134(16) . ?
Rh2 Cl1 2.3521(15) . ?
S2 C27 1.714(6) . ?
S2 C28 1.718(5) . ?
O3 C30 1.330(7) . ?
O3 C37 1.389(6) . ?
O4 C42 1.436(7) . ?
O4 H4A 0.8201 . ?
O8 C30 1.244(6) . ?
N2 C28 1.338(7) . ?
N2 C22 1.408(7) . ?
C22 C27 1.388(8) . ?
C22 C23 1.398(8) . ?
C23 C24 1.377(9) . ?
C23 H23 0.9300 . ?
C24 C25 1.382(10) . ?
C24 H24 0.9300 . ?
C25 C26 1.381(9) . ?
C25 H25 0.9300 . ?
C26 C27 1.394(8) . ?
C26 H26 0.9300 . ?
C28 C29 1.453(8) . ?
C29 C31 1.350(7) . ?
C29 C30 1.437(8) . ?
C31 C32 1.424(8) . ?
C31 H31 0.9300 . ?
C32 C37 1.382(8) . ?
C32 C33 1.414(7) . ?
C33 C34 1.361(9) . ?
C33 H33 0.9300 . ?
C34 C35 1.383(9) . ?
C34 H34 0.9300 . ?
C35 C36 1.402(8) . ?
C35 H35 0.9300 . ?
C36 C37 1.386(8) . ?
C36 C38 1.522(9) . ?
C38 C39 1.523(10) . ?
C38 C40 1.528(10) . ?
C38 C41 1.546(10) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
O5 C43 1.289(11) . ?
O5 H5A 0.8200 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
O6 C44 1.322(9) . ?
O6 H6 0.8202 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?

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
N1 Rh1 O2 176.71(19) . . ?
N1 Rh1 O7 88.58(17) . . ?
O2 Rh1 O7 88.28(17) . . ?
N1 Rh1 Cl5 97.15(14) . . ?
O2 Rh1 Cl5 86.04(14) . . ?
O7 Rh1 Cl5 173.20(12) . . ?
N1 Rh1 Cl4 90.09(13) . . ?
O2 Rh1 Cl4 88.86(15) . . ?
O7 Rh1 Cl4 88.80(12) . . ?
Cl5 Rh1 Cl4 94.82(6) . . ?
N1 Rh1 Cl6 92.15(13) . . ?
O2 Rh1 Cl6 88.67(15) . . ?
O7 Rh1 Cl6 87.19(12) . . ?
Cl5 Rh1 Cl6 88.94(6) . . ?
Cl4 Rh1 Cl6 175.35(6) . . ?
C6 S1 C7 89.9(3) . . ?
C9 O1 C16 123.5(5) . . ?
C21 O2 Rh1 124.8(4) . . ?
C21 O2 H2 109.9 . . ?
Rh1 O2 H2 124.3 . . ?
C9 O7 Rh1 118.3(4) . . ?
C7 N1 C1 112.1(5) . . ?
C7 N1 Rh1 119.7(4) . . ?
C1 N1 Rh1 128.1(4) . . ?
C6 C1 C2 120.4(6) . . ?
C6 C1 N1 112.6(5) . . ?
C2 C1 N1 127.0(5) . . ?
C3 C2 C1 118.2(6) . . ?
C3 C2 H2A 120.9 . . ?
C1 C2 H2A 120.9 . . ?
C2 C3 C4 121.4(6) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
C5 C4 C3 120.9(6) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C4 C5 C6 117.2(6) . . ?
C4 C5 H5 121.4 . . ?
C6 C5 H5 121.4 . . ?
C1 C6 C5 121.9(6) . . ?
C1 C6 S1 111.2(5) . . ?
C5 C6 S1 126.9(5) . . ?
N1 C7 C8 127.1(5) . . ?
N1 C7 S1 114.1(4) . . ?
C8 C7 S1 118.9(4) . . ?
C10 C8 C9 118.2(5) . . ?
C10 C8 C7 122.1(5) . . ?
C9 C8 C7 119.3(5) . . ?
O7 C9 O1 114.0(5) . . ?
O7 C9 C8 126.5(5) . . ?
O1 C9 C8 119.5(5) . . ?
C8 C10 C11 121.3(5) . . ?
C8 C10 H10 119.3 . . ?
C11 C10 H10 119.3 . . ?
C16 C11 C12 119.2(5) . . ?
C16 C11 C10 119.2(5) . . ?
C12 C11 C10 121.6(5) . . ?
C13 C12 C11 117.7(6) . . ?
C13 C12 H12 121.1 . . ?
C11 C12 H12 121.1 . . ?
C12 C13 C14 120.7(6) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C13 C14 C15 124.9(6) . . ?
C13 C14 H14 117.5 . . ?
C15 C14 H14 117.5 . . ?
C14 C15 C16 113.1(6) . . ?
C14 C15 C17 123.7(6) . . ?
C16 C15 C17 123.2(5) . . ?
C11 C16 O1 118.2(5) . . ?
C11 C16 C15 124.3(5) . . ?
O1 C16 C15 117.5(5) . . ?
C15 C17 C18 111.5(5) . . ?
C15 C17 C19 109.0(6) . . ?
C18 C17 C19 110.3(6) . . ?
C15 C17 C20 110.9(5) . . ?
C18 C17 C20 107.0(6) . . ?
C19 C17 C20 108.1(6) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O2 C21 H21A 109.5 . . ?
O2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N2 Rh2 O8 88.44(17) . . ?
N2 Rh2 O4 175.21(18) . . ?
O8 Rh2 O4 86.83(16) . . ?
N2 Rh2 Cl2 96.03(14) . . ?
O8 Rh2 Cl2 173.69(13) . . ?
O4 Rh2 Cl2 88.63(13) . . ?
N2 Rh2 Cl3 91.18(13) . . ?
O8 Rh2 Cl3 90.77(12) . . ?
O4 Rh2 Cl3 89.64(13) . . ?
Cl2 Rh2 Cl3 93.58(6) . . ?
N2 Rh2 Cl1 91.95(13) . . ?
O8 Rh2 Cl1 86.79(12) . . ?
O4 Rh2 Cl1 87.04(13) . . ?
Cl2 Rh2 Cl1 88.60(6) . . ?
Cl3 Rh2 Cl1 175.98(7) . . ?
C27 S2 C28 90.4(3) . . ?
C30 O3 C37 123.6(4) . . ?
C42 O4 Rh2 124.7(4) . . ?
C42 O4 H4A 110.3 . . ?
Rh2 O4 H4A 124.8 . . ?
C30 O8 Rh2 118.8(4) . . ?
C28 N2 C22 111.1(5) . . ?
C28 N2 Rh2 120.0(4) . . ?
C22 N2 Rh2 128.6(4) . . ?
C27 C22 C23 120.3(6) . . ?
C27 C22 N2 113.1(5) . . ?
C23 C22 N2 126.6(6) . . ?
C24 C23 C22 117.4(6) . . ?
C24 C23 H23 121.3 . . ?
C22 C23 H23 121.3 . . ?
C23 C24 C25 122.5(7) . . ?
C23 C24 H24 118.7 . . ?
C25 C24 H24 118.7 . . ?
C26 C25 C24 120.3(6) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C25 C26 C27 118.0(7) . . ?
C25 C26 H26 121.0 . . ?
C27 C26 H26 121.0 . . ?
C22 C27 C26 121.3(6) . . ?
C22 C27 S2 111.1(4) . . ?
C26 C27 S2 127.6(5) . . ?
N2 C28 C29 126.4(5) . . ?
N2 C28 S2 114.3(4) . . ?
C29 C28 S2 119.3(4) . . ?
C31 C29 C30 118.9(5) . . ?
C31 C29 C28 120.3(5) . . ?
C30 C29 C28 120.5(5) . . ?
O8 C30 O3 114.3(5) . . ?
O8 C30 C29 126.8(5) . . ?
O3 C30 C29 118.9(5) . . ?
C29 C31 C32 121.1(5) . . ?
C29 C31 H31 119.5 . . ?
C32 C31 H31 119.5 . . ?
C37 C32 C33 119.0(5) . . ?
C37 C32 C31 119.1(5) . . ?
C33 C32 C31 121.8(5) . . ?
C34 C33 C32 118.6(6) . . ?
C34 C33 H33 120.7 . . ?
C32 C33 H33 120.7 . . ?
C33 C34 C35 120.7(6) . . ?
C33 C34 H34 119.6 . . ?
C35 C34 H34 119.6 . . ?
C34 C35 C36 123.0(6) . . ?
C34 C35 H35 118.5 . . ?
C36 C35 H35 118.5 . . ?
C37 C36 C35 114.8(6) . . ?
C37 C36 C38 122.0(5) . . ?
C35 C36 C38 123.1(6) . . ?
C32 C37 C36 123.8(5) . . ?
C32 C37 O3 118.3(5) . . ?
C36 C37 O3 117.9(5) . . ?
C36 C38 C39 110.0(6) . . ?
C36 C38 C40 111.1(6) . . ?
C39 C38 C40 110.2(6) . . ?
C36 C38 C41 110.9(6) . . ?
C39 C38 C41 107.5(7) . . ?
C40 C38 C41 107.1(7) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O4 C42 H42A 109.5 . . ?
O4 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
O4 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C43 O5 H5A 109.5 . . ?
O5 C43 H43A 109.5 . . ?
O5 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
O5 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C44 O6 H6 120.8 . . ?
O6 C44 H44A 109.5 . . ?
O6 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
O6 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 N1 C1 C6 4.1(7) . . . . ?
Rh1 N1 C1 C6 -175.0(4) . . . . ?
C7 N1 C1 C2 -173.5(6) . . . . ?
Rh1 N1 C1 C2 7.4(9) . . . . ?
C6 C1 C2 C3 2.9(9) . . . . ?
N1 C1 C2 C3 -179.6(6) . . . . ?
C1 C2 C3 C4 -1.4(10) . . . . ?
C2 C3 C4 C5 -0.1(11) . . . . ?
C3 C4 C5 C6 0.2(10) . . . . ?
C2 C1 C6 C5 -3.0(10) . . . . ?
N1 C1 C6 C5 179.2(6) . . . . ?
C2 C1 C6 S1 174.7(5) . . . . ?
N1 C1 C6 S1 -3.1(7) . . . . ?
C4 C5 C6 C1 1.4(10) . . . . ?
C4 C5 C6 S1 -175.9(5) . . . . ?
C7 S1 C6 C1 1.2(5) . . . . ?
C7 S1 C6 C5 178.6(6) . . . . ?
C1 N1 C7 C8 175.6(5) . . . . ?
Rh1 N1 C7 C8 -5.2(8) . . . . ?
C1 N1 C7 S1 -3.2(6) . . . . ?
Rh1 N1 C7 S1 176.0(2) . . . . ?
C6 S1 C7 N1 1.2(5) . . . . ?
C6 S1 C7 C8 -177.7(5) . . . . ?
N1 C7 C8 C10 163.6(6) . . . . ?
S1 C7 C8 C10 -17.6(8) . . . . ?
N1 C7 C8 C9 -22.7(9) . . . . ?
S1 C7 C8 C9 156.1(4) . . . . ?
Rh1 O7 C9 O1 -145.6(4) . . . . ?
Rh1 O7 C9 C8 35.5(8) . . . . ?
C16 O1 C9 O7 178.6(5) . . . . ?
C16 O1 C9 C8 -2.4(8) . . . . ?
C10 C8 C9 O7 178.7(6) . . . . ?
C7 C8 C9 O7 4.8(9) . . . . ?
C10 C8 C9 O1 -0.1(8) . . . . ?
C7 C8 C9 O1 -174.0(5) . . . . ?
C9 C8 C10 C11 2.8(9) . . . . ?
C7 C8 C10 C11 176.6(5) . . . . ?
C8 C10 C11 C16 -3.2(9) . . . . ?
C8 C10 C11 C12 177.3(6) . . . . ?
C16 C11 C12 C13 2.5(9) . . . . ?
C10 C11 C12 C13 -178.0(6) . . . . ?
C11 C12 C13 C14 -2.7(9) . . . . ?
C12 C13 C14 C15 1.1(10) . . . . ?
C13 C14 C15 C16 0.7(9) . . . . ?
C13 C14 C15 C17 -179.7(6) . . . . ?
C12 C11 C16 O1 -179.8(5) . . . . ?
C10 C11 C16 O1 0.8(8) . . . . ?
C12 C11 C16 C15 -0.7(9) . . . . ?
C10 C11 C16 C15 179.8(6) . . . . ?
C9 O1 C16 C11 2.1(8) . . . . ?
C9 O1 C16 C15 -177.0(5) . . . . ?
C14 C15 C16 C11 -0.8(9) . . . . ?
C17 C15 C16 C11 179.6(6) . . . . ?
C14 C15 C16 O1 178.2(5) . . . . ?
C17 C15 C16 O1 -1.4(9) . . . . ?
C14 C15 C17 C18 122.7(7) . . . . ?
C16 C15 C17 C18 -57.8(8) . . . . ?
C14 C15 C17 C19 -115.4(7) . . . . ?
C16 C15 C17 C19 64.2(8) . . . . ?
C14 C15 C17 C20 3.5(9) . . . . ?
C16 C15 C17 C20 -176.9(6) . . . . ?
C28 N2 C22 C27 4.9(7) . . . . ?
Rh2 N2 C22 C27 -168.4(4) . . . . ?
C28 N2 C22 C23 -172.8(6) . . . . ?
Rh2 N2 C22 C23 13.8(9) . . . . ?
C27 C22 C23 C24 3.3(10) . . . . ?
N2 C22 C23 C24 -179.0(6) . . . . ?
C22 C23 C24 C25 -0.9(11) . . . . ?
C23 C24 C25 C26 -0.7(12) . . . . ?
C24 C25 C26 C27 -0.2(11) . . . . ?
C23 C22 C27 C26 -4.3(10) . . . . ?
N2 C22 C27 C26 177.8(6) . . . . ?
C23 C22 C27 S2 173.6(5) . . . . ?
N2 C22 C27 S2 -4.4(7) . . . . ?
C25 C26 C27 C22 2.7(10) . . . . ?
C25 C26 C27 S2 -174.8(6) . . . . ?
C28 S2 C27 C22 2.1(5) . . . . ?
C28 S2 C27 C26 179.8(6) . . . . ?
C22 N2 C28 C29 174.7(5) . . . . ?
Rh2 N2 C28 C29 -11.3(8) . . . . ?
C22 N2 C28 S2 -3.3(6) . . . . ?
Rh2 N2 C28 S2 170.7(3) . . . . ?
C27 S2 C28 N2 0.8(5) . . . . ?
C27 S2 C28 C29 -177.4(5) . . . . ?
N2 C28 C29 C31 169.1(6) . . . . ?
S2 C28 C29 C31 -12.9(8) . . . . ?
N2 C28 C29 C30 -17.4(9) . . . . ?
S2 C28 C29 C30 160.6(4) . . . . ?
Rh2 O8 C30 O3 -148.1(4) . . . . ?
Rh2 O8 C30 C29 32.8(8) . . . . ?
C37 O3 C30 O8 179.1(5) . . . . ?
C37 O3 C30 C29 -1.7(8) . . . . ?
C31 C29 C30 O8 178.2(6) . . . . ?
C28 C29 C30 O8 4.6(9) . . . . ?
C31 C29 C30 O3 -0.9(8) . . . . ?
C28 C29 C30 O3 -174.5(5) . . . . ?
C30 C29 C31 C32 3.4(9) . . . . ?
C28 C29 C31 C32 177.0(5) . . . . ?
C29 C31 C32 C37 -3.4(9) . . . . ?
C29 C31 C32 C33 176.7(6) . . . . ?
C37 C32 C33 C34 0.6(9) . . . . ?
C31 C32 C33 C34 -179.6(6) . . . . ?
C32 C33 C34 C35 -0.8(10) . . . . ?
C33 C34 C35 C36 0.4(11) . . . . ?
C34 C35 C36 C37 0.3(10) . . . . ?
C34 C35 C36 C38 177.8(7) . . . . ?
C33 C32 C37 C36 0.1(9) . . . . ?
C31 C32 C37 C36 -179.7(6) . . . . ?
C33 C32 C37 O3 -179.3(5) . . . . ?
C31 C32 C37 O3 0.8(8) . . . . ?
C35 C36 C37 C32 -0.5(10) . . . . ?
C38 C36 C37 C32 -178.1(6) . . . . ?
C35 C36 C37 O3 178.9(6) . . . . ?
C38 C36 C37 O3 1.4(9) . . . . ?
C30 O3 C37 C32 1.7(8) . . . . ?
C30 O3 C37 C36 -177.7(6) . . . . ?
C37 C36 C38 C39 62.6(9) . . . . ?
C35 C36 C38 C39 -114.7(8) . . . . ?
C37 C36 C38 C40 -59.6(9) . . . . ?
C35 C36 C38 C40 123.1(7) . . . . ?
C37 C36 C38 C41 -178.6(7) . . . . ?
C35 C36 C38 C41 4.0(10) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O2 H2 O5 0.85 1.87 2.710(8) 168.9 .
C2 H2A Cl4 0.93 2.88 3.424(7) 118.8 .
C2 H2A Cl5 0.93 2.62 3.226(7) 123.5 .
C21 H21A Cl2 0.96 2.90 3.612(7) 131.5 2_565
C21 H21C Cl6 0.96 2.95 3.453(7) 113.8 .
O4 H4A O6 0.82 2.19 2.684(12) 118.5 .
C23 H23 Cl2 0.93 2.66 3.201(7) 117.4 .
C23 H23 Cl3 0.93 2.84 3.442(7) 123.7 .
C42 H42C Cl3 0.96 2.74 3.364(9) 123.7 .
O5 H5A Cl2 0.82 2.55 3.341(8) 161.3 1_554
O6 H6 Cl1 0.82 2.54 3.295(10) 154.6 .
C44 H44A S2 0.96 3.08 3.704(17) 124.2 1_655

_refine_diff_density_max         0.911
_refine_diff_density_min         -0.998
_refine_diff_density_rms         0.099

_shelxl_version_number           2014-3

