# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

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

data_q01i
_database_code_depnum_ccdc_archive 'CCDC 2203159'
loop_
_audit_author_name
_audit_author_address
'Victor Day'
;University of Kansas
United States of America
;
_audit_update_record             
;
2024-07-29 deposited with the CCDC.	2024-09-24 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif V139 by Daniel Kratzert, Freiburg 2024, 
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C20 H22 Cl2 F6 N2 P Rh'
_chemical_formula_moiety         'C20 H22 Cl2 N2 Rh, F6 P '
_chemical_formula_weight         609.17
_chemical_melting_point          ?
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
_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+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   13.1255(3)
_cell_length_b                   12.7366(3)
_cell_length_c                   27.4694(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4592.18(19)
_cell_formula_units_Z            8
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9833
_cell_measurement_theta_min      3.2175
_cell_measurement_theta_max      70.329
_exptl_crystal_description       Near
_exptl_crystal_colour            orange
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.762
_exptl_crystal_F_000             2432
_exptl_crystal_size_max          0.085
_exptl_crystal_size_mid          0.067
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    9.374
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5108
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_process_details   
;SADABS-2014/5 - Bruker AXS area detector scaling and absorption correction: 
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 
(2015) 3-10
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.503
_shelx_estimated_absorpt_T_max   0.603
_exptl_transmission_factor_min   0.5108
_exptl_transmission_factor_max   0.7533
_exptl_special_details           ?
_diffrn_ambient_temperature      200(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  'Helios multilayer mirror optics'
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus rotating anode generator'
_diffrn_source_type              'Bruker MicroStar'
_diffrn_source_voltage           '60 kV'
_diffrn_source_current           '45 mA'
_diffrn_detector                 CCD
_diffrn_detector_type            'Bruker APEX II'
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker Proteum'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            40635
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_theta_min         3.218
_diffrn_reflns_theta_max         70.323
_diffrn_reflns_theta_full        66.000
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       32
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4291
_reflns_number_gt                4174
_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       
'Bruker BIS 2015.5.1.2/11-Jun-2015 P2 and APEX2_2014.11-0'
_computing_cell_refinement       'SAINT V8.34A'
_computing_data_reduction        'SAINT V8.34A'
_computing_structure_solution    'SHELXS (G. Sheldrick)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXle (Hübschle 2011)'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0121P)²+34.1766P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         4291
_refine_ls_number_parameters     305
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0478
_refine_ls_wR_factor_ref         0.1067
_refine_ls_wR_factor_gt          0.1062
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.657
_refine_diff_density_min         -0.998
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00013(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh 0.0927 3.6045 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_
_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
Rh Rh 0.51361(2) 0.66853(3) 0.12217(2) 0.02073(13) Uani 1 1 d . . . . .
Cl1 Cl 0.56748(11) 0.76329(10) 0.05113(4) 0.0357(3) Uani 1 1 d . . . . .
Cl2 Cl 0.14172(15) 0.40404(17) 0.02124(10) 0.0652(8) Uani 0.845(5) 1 d . . P .
.
Cl2' Cl 0.6847(10) 0.2259(10) 0.0291(4) 0.064(4) Uani 0.155(5) 1 d . . P . .
N1 N 0.3925(3) 0.5984(3) 0.08300(14) 0.0232(8) Uani 1 1 d . . . . .
N2 N 0.5816(3) 0.5385(3) 0.08870(13) 0.0233(8) Uani 1 1 d . . . . .
C1 C 0.5335(4) 0.8010(4) 0.17210(18) 0.0285(11) Uani 1 1 d . . . . .
C2 C 0.4358(4) 0.7566(4) 0.17879(17) 0.0286(11) Uani 1 1 d . . . . .
C3 C 0.4492(4) 0.6479(4) 0.19322(17) 0.0292(11) Uani 1 1 d . . . . .
C4 C 0.5560(4) 0.6288(4) 0.19581(16) 0.0282(11) Uani 1 1 d . . . . .
C5 C 0.6089(4) 0.7223(4) 0.18126(17) 0.0276(11) Uani 1 1 d . . . . .
C6 C 0.5544(5) 0.9125(4) 0.1590(2) 0.0432(14) Uani 1 1 d . . . . .
H6A H 0.550593 0.956225 0.188291 0.065 Uiso 1 1 calc R U . . .
H6B H 0.503693 0.936577 0.135292 0.065 Uiso 1 1 calc R U . . .
H6C H 0.622654 0.918079 0.144751 0.065 Uiso 1 1 calc R U . . .
C7 C 0.3371(5) 0.8152(6) 0.1765(2) 0.0485(16) Uani 1 1 d . . . . .
H7A H 0.330076 0.859384 0.205493 0.073 Uiso 1 1 calc R U . . .
H7B H 0.280483 0.765167 0.175093 0.073 Uiso 1 1 calc R U . . .
H7C H 0.336147 0.859536 0.147306 0.073 Uiso 1 1 calc R U . . .
C8 C 0.3657(5) 0.5716(5) 0.2058(2) 0.0432(15) Uani 1 1 d . . . . .
H8A H 0.352540 0.574127 0.240900 0.065 Uiso 1 1 calc R U . . .
H8B H 0.386600 0.500499 0.196586 0.065 Uiso 1 1 calc R U . . .
H8C H 0.303527 0.590632 0.188108 0.065 Uiso 1 1 calc R U . . .
C9 C 0.6042(5) 0.5303(5) 0.2129(2) 0.0410(14) Uani 1 1 d . . . . .
H9A H 0.621231 0.536689 0.247493 0.061 Uiso 1 1 calc R U . . .
H9B H 0.666513 0.517238 0.194158 0.061 Uiso 1 1 calc R U . . .
H9C H 0.556802 0.471668 0.208283 0.061 Uiso 1 1 calc R U . . .
C10 C 0.7221(4) 0.7390(5) 0.1814(2) 0.0423(14) Uani 1 1 d . . . . .
H10A H 0.742233 0.774136 0.211656 0.063 Uiso 1 1 calc R U . . .
H10B H 0.741371 0.782731 0.153535 0.063 Uiso 1 1 calc R U . . .
H10C H 0.756737 0.670973 0.179129 0.063 Uiso 1 1 calc R U . . .
C11 C 0.2970(4) 0.6361(4) 0.08086(19) 0.0313(11) Uani 1 1 d . . . . .
H11 H 0.283757 0.704734 0.092801 0.038 Uiso 1 1 calc R U . . .
C12 C 0.2175(4) 0.5784(5) 0.06193(19) 0.0355(12) Uani 1 1 d . . . . .
H12 H 0.150201 0.605745 0.061134 0.043 Uiso 1 1 calc R U . . .
C13 C 0.2389(5) 0.4800(5) 0.0442(2) 0.0380(13) Uani 1 1 d . . . . .
H13' H 0.184868 0.438229 0.031759 0.046 Uiso 0.155(5) 1 calc R U P . .
C14 C 0.3350(5) 0.4407(4) 0.04409(19) 0.0339(12) Uani 1 1 d . . . . .
H14 H 0.349313 0.373546 0.030652 0.041 Uiso 1 1 calc R U . . .
C15 C 0.4118(4) 0.5020(4) 0.06429(15) 0.0247(10) Uani 1 1 d . . . . .
C16 C 0.5193(4) 0.4702(4) 0.06603(16) 0.0249(10) Uani 1 1 d . . . . .
C17 C 0.5569(5) 0.3782(4) 0.04514(18) 0.0367(13) Uani 1 1 d . . . . .
H17 H 0.512460 0.330078 0.029405 0.044 Uiso 1 1 calc R U . . .
C18 C 0.6601(5) 0.3587(5) 0.04787(19) 0.0407(14) Uani 1 1 d . . . . .
H18 H 0.686950 0.295366 0.034835 0.049 Uiso 0.845(5) 1 calc R U P . .
C19 C 0.7238(4) 0.4295(5) 0.06913(18) 0.0384(14) Uani 1 1 d . . . . .
H19 H 0.795190 0.417351 0.070211 0.046 Uiso 1 1 calc R U . . .
C20 C 0.6823(4) 0.5195(5) 0.08911(18) 0.0335(12) Uani 1 1 d . . . . .
H20 H 0.726529 0.569656 0.103604 0.040 Uiso 1 1 calc R U . . .
P P 0.46747(10) 0.22340(11) 0.16173(5) 0.0305(3) Uani 1 1 d . . . . .
F1 F 0.4171(3) 0.2832(4) 0.20652(14) 0.0638(11) Uani 1 1 d . . . . .
F2 F 0.5421(3) 0.1631(3) 0.19788(13) 0.0502(9) Uani 1 1 d . . . . .
F3 F 0.3857(3) 0.1312(3) 0.16799(15) 0.0584(11) Uani 1 1 d . . . . .
F4 F 0.5160(3) 0.1636(3) 0.11708(13) 0.0561(10) Uani 1 1 d . . . . .
F5 F 0.3917(3) 0.2821(3) 0.12513(14) 0.0564(10) Uani 1 1 d . . . . .
F6 F 0.5489(3) 0.3150(3) 0.15550(13) 0.0470(9) Uani 1 1 d . . . . .


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
Rh N2 2.094(4) . ?
Rh N1 2.117(4) . ?
Rh C3 2.143(5) . ?
Rh C4 2.158(5) . ?
Rh C5 2.160(5) . ?
Rh C2 2.173(5) . ?
Rh C1 2.190(5) . ?
Rh Cl1 2.4009(13) . ?
Cl2 C13 1.721(6) . ?
Cl2 Cl2' 2.228(12) 4_455 ?
Cl2' C18 1.798(12) . ?
N1 C11 1.344(6) . ?
N1 C15 1.355(6) . ?
N2 C20 1.345(7) . ?
N2 C16 1.346(6) . ?
C1 C2 1.414(7) . ?
C1 C5 1.430(7) . ?
C1 C6 1.491(7) . ?
C2 C3 1.451(8) . ?
C2 C7 1.496(8) . ?
C3 C4 1.425(7) . ?
C3 C8 1.505(7) . ?
C4 C5 1.434(7) . ?
C4 C9 1.482(8) . ?
C5 C10 1.502(7) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.378(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.373(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.357(8) . ?
C13 H13' 0.9500 . ?
C14 C15 1.391(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.469(7) . ?
C16 C17 1.395(7) . ?
C17 C18 1.379(9) . ?
C17 H17 0.9500 . ?
C18 C19 1.362(9) . ?
C18 H18 0.9500 . ?
C19 C20 1.383(7) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
P F4 1.578(4) . ?
P F1 1.590(4) . ?
P F6 1.591(3) . ?
P F2 1.592(3) . ?
P F5 1.600(3) . ?
P F3 1.600(4) . ?

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 Rh N1 76.29(16) . . ?
N2 Rh C3 118.09(18) . . ?
N1 Rh C3 96.61(17) . . ?
N2 Rh C4 96.68(17) . . ?
N1 Rh C4 124.85(18) . . ?
C3 Rh C4 38.7(2) . . ?
N2 Rh C5 109.51(17) . . ?
N1 Rh C5 161.83(17) . . ?
C3 Rh C5 65.34(19) . . ?
C4 Rh C5 38.8(2) . . ?
N2 Rh C2 157.37(18) . . ?
N1 Rh C2 103.21(17) . . ?
C3 Rh C2 39.3(2) . . ?
C4 Rh C2 64.6(2) . . ?
C5 Rh C2 64.58(19) . . ?
N2 Rh C1 146.47(18) . . ?
N1 Rh C1 137.13(18) . . ?
C3 Rh C1 64.60(19) . . ?
C4 Rh C1 64.1(2) . . ?
C5 Rh C1 38.4(2) . . ?
C2 Rh C1 37.82(19) . . ?
N2 Rh Cl1 85.14(11) . . ?
N1 Rh Cl1 91.15(11) . . ?
C3 Rh Cl1 156.64(15) . . ?
C4 Rh Cl1 143.47(15) . . ?
C5 Rh Cl1 106.32(14) . . ?
C2 Rh Cl1 117.44(15) . . ?
C1 Rh Cl1 94.98(14) . . ?
C13 Cl2 Cl2' 117.2(4) . 4_455 ?
C18 Cl2' Cl2 146.2(7) . 4 ?
C11 N1 C15 118.7(4) . . ?
C11 N1 Rh 124.9(3) . . ?
C15 N1 Rh 115.8(3) . . ?
C20 N2 C16 119.0(4) . . ?
C20 N2 Rh 123.9(4) . . ?
C16 N2 Rh 117.1(3) . . ?
C2 C1 C5 108.9(5) . . ?
C2 C1 C6 125.4(5) . . ?
C5 C1 C6 125.6(5) . . ?
C2 C1 Rh 70.4(3) . . ?
C5 C1 Rh 69.7(3) . . ?
C6 C1 Rh 127.2(4) . . ?
C1 C2 C3 107.9(4) . . ?
C1 C2 C7 125.5(5) . . ?
C3 C2 C7 126.4(5) . . ?
C1 C2 Rh 71.7(3) . . ?
C3 C2 Rh 69.3(3) . . ?
C7 C2 Rh 129.4(4) . . ?
C4 C3 C2 107.2(4) . . ?
C4 C3 C8 126.6(5) . . ?
C2 C3 C8 126.2(5) . . ?
C4 C3 Rh 71.2(3) . . ?
C2 C3 Rh 71.5(3) . . ?
C8 C3 Rh 125.1(3) . . ?
C3 C4 C5 108.7(5) . . ?
C3 C4 C9 125.5(5) . . ?
C5 C4 C9 125.8(5) . . ?
C3 C4 Rh 70.1(3) . . ?
C5 C4 Rh 70.7(3) . . ?
C9 C4 Rh 127.2(4) . . ?
C1 C5 C4 107.2(4) . . ?
C1 C5 C10 125.9(5) . . ?
C4 C5 C10 126.5(5) . . ?
C1 C5 Rh 71.9(3) . . ?
C4 C5 Rh 70.5(3) . . ?
C10 C5 Rh 128.3(4) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C11 C12 122.2(5) . . ?
N1 C11 H11 118.9 . . ?
C12 C11 H11 118.9 . . ?
C13 C12 C11 117.8(5) . . ?
C13 C12 H12 121.1 . . ?
C11 C12 H12 121.1 . . ?
C14 C13 C12 121.8(5) . . ?
C14 C13 Cl2 118.7(4) . . ?
C12 C13 Cl2 119.4(5) . . ?
C14 C13 H13' 119.1 . . ?
C12 C13 H13' 119.1 . . ?
Cl2 C13 H13' 0.5 . . ?
C13 C14 C15 117.7(5) . . ?
C13 C14 H14 121.1 . . ?
C15 C14 H14 121.1 . . ?
N1 C15 C14 121.7(5) . . ?
N1 C15 C16 114.6(4) . . ?
C14 C15 C16 123.7(5) . . ?
N2 C16 C17 121.3(5) . . ?
N2 C16 C15 114.8(4) . . ?
C17 C16 C15 123.9(5) . . ?
C18 C17 C16 118.4(5) . . ?
C18 C17 H17 120.8 . . ?
C16 C17 H17 120.8 . . ?
C19 C18 C17 120.5(5) . . ?
C19 C18 Cl2' 129.5(7) . . ?
C17 C18 Cl2' 109.3(6) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
Cl2' C18 H18 13.2 . . ?
C18 C19 C20 118.5(5) . . ?
C18 C19 H19 120.7 . . ?
C20 C19 H19 120.7 . . ?
N2 C20 C19 122.2(5) . . ?
N2 C20 H20 118.9 . . ?
C19 C20 H20 118.9 . . ?
F4 P F1 179.3(3) . . ?
F4 P F6 90.0(2) . . ?
F1 P F6 90.6(2) . . ?
F4 P F2 90.2(2) . . ?
F1 P F2 90.2(2) . . ?
F6 P F2 90.4(2) . . ?
F4 P F5 89.3(2) . . ?
F1 P F5 90.2(2) . . ?
F6 P F5 90.4(2) . . ?
F2 P F5 179.0(2) . . ?
F4 P F3 90.0(2) . . ?
F1 P F3 89.4(2) . . ?
F6 P F3 179.9(3) . . ?
F2 P F3 89.5(2) . . ?
F5 P F3 89.6(2) . . ?

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
C5 C1 C2 C3 0.9(5) . . . . ?
C6 C1 C2 C3 -177.6(5) . . . . ?
Rh C1 C2 C3 60.1(3) . . . . ?
C5 C1 C2 C7 175.0(5) . . . . ?
C6 C1 C2 C7 -3.5(8) . . . . ?
Rh C1 C2 C7 -125.8(5) . . . . ?
C5 C1 C2 Rh -59.3(3) . . . . ?
C6 C1 C2 Rh 122.3(5) . . . . ?
C1 C2 C3 C4 1.0(5) . . . . ?
C7 C2 C3 C4 -173.0(5) . . . . ?
Rh C2 C3 C4 62.7(3) . . . . ?
C1 C2 C3 C8 177.8(5) . . . . ?
C7 C2 C3 C8 3.8(8) . . . . ?
Rh C2 C3 C8 -120.5(5) . . . . ?
C1 C2 C3 Rh -61.7(3) . . . . ?
C7 C2 C3 Rh 124.3(5) . . . . ?
C2 C3 C4 C5 -2.4(5) . . . . ?
C8 C3 C4 C5 -179.3(4) . . . . ?
Rh C3 C4 C5 60.4(3) . . . . ?
C2 C3 C4 C9 175.0(4) . . . . ?
C8 C3 C4 C9 -1.8(8) . . . . ?
Rh C3 C4 C9 -122.1(5) . . . . ?
C2 C3 C4 Rh -62.8(3) . . . . ?
C8 C3 C4 Rh 120.3(5) . . . . ?
C2 C1 C5 C4 -2.4(5) . . . . ?
C6 C1 C5 C4 176.1(5) . . . . ?
Rh C1 C5 C4 -62.1(3) . . . . ?
C2 C1 C5 C10 -175.6(5) . . . . ?
C6 C1 C5 C10 2.8(8) . . . . ?
Rh C1 C5 C10 124.6(5) . . . . ?
C2 C1 C5 Rh 59.7(3) . . . . ?
C6 C1 C5 Rh -121.9(5) . . . . ?
C3 C4 C5 C1 3.0(5) . . . . ?
C9 C4 C5 C1 -174.5(5) . . . . ?
Rh C4 C5 C1 63.0(3) . . . . ?
C3 C4 C5 C10 176.2(5) . . . . ?
C9 C4 C5 C10 -1.3(8) . . . . ?
Rh C4 C5 C10 -123.8(5) . . . . ?
C3 C4 C5 Rh -60.0(3) . . . . ?
C9 C4 C5 Rh 122.5(5) . . . . ?
C15 N1 C11 C12 2.4(7) . . . . ?
Rh N1 C11 C12 -168.6(4) . . . . ?
N1 C11 C12 C13 -1.0(8) . . . . ?
C11 C12 C13 C14 -1.5(8) . . . . ?
C11 C12 C13 Cl2 178.8(4) . . . . ?
Cl2' Cl2 C13 C14 -20.4(7) 4_455 . . . ?
Cl2' Cl2 C13 C12 159.2(5) 4_455 . . . ?
C12 C13 C14 C15 2.4(8) . . . . ?
Cl2 C13 C14 C15 -178.0(4) . . . . ?
C11 N1 C15 C14 -1.5(7) . . . . ?
Rh N1 C15 C14 170.4(4) . . . . ?
C11 N1 C15 C16 176.9(4) . . . . ?
Rh N1 C15 C16 -11.2(5) . . . . ?
C13 C14 C15 N1 -0.9(7) . . . . ?
C13 C14 C15 C16 -179.1(5) . . . . ?
C20 N2 C16 C17 3.1(7) . . . . ?
Rh N2 C16 C17 -176.2(3) . . . . ?
C20 N2 C16 C15 -175.4(4) . . . . ?
Rh N2 C16 C15 5.2(5) . . . . ?
N1 C15 C16 N2 4.1(6) . . . . ?
C14 C15 C16 N2 -177.6(4) . . . . ?
N1 C15 C16 C17 -174.4(4) . . . . ?
C14 C15 C16 C17 3.9(7) . . . . ?
N2 C16 C17 C18 -0.5(7) . . . . ?
C15 C16 C17 C18 177.9(5) . . . . ?
C16 C17 C18 C19 -2.1(8) . . . . ?
C16 C17 C18 Cl2' 169.1(5) . . . . ?
Cl2 Cl2' C18 C19 -153.7(10) 4 . . . ?
Cl2 Cl2' C18 C17 36.2(15) 4 . . . ?
C17 C18 C19 C20 1.9(8) . . . . ?
Cl2' C18 C19 C20 -167.2(7) . . . . ?
C16 N2 C20 C19 -3.3(7) . . . . ?
Rh N2 C20 C19 176.0(4) . . . . ?
C18 C19 C20 N2 0.8(8) . . . . ?

_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_a11a-no33
_database_code_depnum_ccdc_archive 'CCDC 2370048'
loop_
_audit_author_name
_audit_author_address
'Allen Oliver'
;University of Notre Dame
United States of America
;
_audit_update_record             
;
2024-07-11 deposited with the CCDC.	2024-09-24 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif V139 by Daniel Kratzert, Freiburg 2024, 
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C21 H22 Cl F3 N3 O5 Rh S'
_chemical_formula_moiety         'C20 H22 Cl N3 O2 Rh, C F3 O3 S '
_chemical_formula_weight         623.83
_chemical_melting_point          ?
_chemical_absolute_configuration ?
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
_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+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   13.676(3)
_cell_length_b                   22.527(5)
_cell_length_c                   15.898(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4897.9(17)
_cell_formula_units_Z            8
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9658
_cell_measurement_theta_min      2.5635
_cell_measurement_theta_max      23.9975
_exptl_crystal_description       Stacked
_exptl_crystal_colour            orange
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.692
_exptl_crystal_F_000             2512
_exptl_crystal_size_max          0.136
_exptl_crystal_size_mid          0.109
_exptl_crystal_size_min          0.047
_exptl_absorpt_coefficient_mu    0.952
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6943
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   
;SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction: 
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 
(2015) 3-10
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.881
_shelx_estimated_absorpt_T_max   0.957
_exptl_transmission_factor_min   0.6943
_exptl_transmission_factor_max   0.7454
_exptl_special_details           ?
_diffrn_ambient_temperature      120(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'Bruker TRIUMPH curved-graphite'
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 700'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'fine-focus sealed tube'
_diffrn_source_voltage           '50 kV'
_diffrn_source_current           '35 mA'
_diffrn_detector                 CMOS
_diffrn_detector_type            'Bruker PHOTON-II'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX2'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            63592
_diffrn_reflns_av_unetI/netI     0.0530
_diffrn_reflns_av_R_equivalents  0.0758
_diffrn_reflns_theta_min         1.568
_diffrn_reflns_theta_max         26.424
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10019
_reflns_number_gt                7624
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.924
_reflns_Friedel_fraction_max     0.994
_reflns_Friedel_fraction_full    0.999
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_computing_data_collection       ?
_computing_cell_refinement       'SAINT V8.40A'
_computing_data_reduction        'SAINT V8.40A'
_computing_structure_solution    'SHELXS (G. Sheldrick)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXle (Hübschle 2011)'
_computing_publication_material  ?
_refine_special_details          'Refined as a 2-component inversion twin.,Twin'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0356P)²+14.5003P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         10019
_refine_ls_number_parameters     642
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0759
_refine_ls_R_factor_gt           0.0482
_refine_ls_wR_factor_ref         0.1061
_refine_ls_wR_factor_gt          0.0956
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.111
_refine_diff_density_min         -0.783
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_Flack   0.22(7)
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;

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'
F F 0.0171 0.0103 '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'

_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_
_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
Rh1A Rh -0.01750(8) 0.82069(3) 0.18958(4) 0.0243(2) Uani 1 1 d . . . . .
Cl1A Cl -0.1687(3) 0.7929(2) 0.1249(3) 0.0728(15) Uani 1 1 d . . . . .
O1A O 0.1660(9) 0.9238(4) -0.1925(6) 0.088(4) Uani 1 1 d . . . . .
O2A O 0.2225(6) 0.8342(3) -0.1949(5) 0.049(2) Uani 1 1 d . . . . .
N1A N 0.0377(10) 0.8433(5) 0.0706(7) 0.034(3) Uani 1 1 d . . . . .
N2A N 0.0384(9) 0.7392(4) 0.1440(7) 0.029(3) Uani 1 1 d . . . . .
N3A N 0.1777(6) 0.8770(4) -0.1635(5) 0.0313(19) Uani 1 1 d . . . . .
C1A C -0.0942(9) 0.8609(5) 0.2942(8) 0.023(3) Uani 1 1 d . . . . .
C2A C -0.0285(11) 0.9023(5) 0.2583(8) 0.033(3) Uani 1 1 d . . . . .
C3A C 0.0680(10) 0.8798(6) 0.2660(9) 0.032(3) Uani 1 1 d . . . . .
C4A C 0.0627(14) 0.8241(5) 0.3037(10) 0.033(4) Uani 1 1 d . . . . .
C5A C -0.0371(12) 0.8126(5) 0.3216(9) 0.029(3) Uani 1 1 d . U . . .
C6A C -0.2034(11) 0.8672(5) 0.3041(9) 0.038(4) Uani 1 1 d . . . . .
H6AA H -0.235904 0.832097 0.280983 0.057 Uiso 1 1 calc R U . . .
H6AB H -0.225677 0.902694 0.273984 0.057 Uiso 1 1 calc R U . . .
H6AC H -0.219517 0.871064 0.363962 0.057 Uiso 1 1 calc R U . . .
C7A C -0.0612(12) 0.9640(5) 0.2310(10) 0.044(4) Uani 1 1 d . . . . .
H7AA H -0.119045 0.960666 0.194871 0.066 Uiso 1 1 calc R U . . .
H7AB H -0.008314 0.983374 0.199759 0.066 Uiso 1 1 calc R U . . .
H7AC H -0.077393 0.987719 0.280775 0.066 Uiso 1 1 calc R U . . .
C8A C 0.1564(12) 0.9122(6) 0.2418(10) 0.048(4) Uani 1 1 d . . . . .
H8AA H 0.202772 0.884851 0.215199 0.072 Uiso 1 1 calc R U . . .
H8AB H 0.186483 0.929696 0.292003 0.072 Uiso 1 1 calc R U . . .
H8AC H 0.139270 0.943800 0.202092 0.072 Uiso 1 1 calc R U . . .
C9A C 0.1490(9) 0.7850(5) 0.3258(9) 0.029(3) Uani 1 1 d . . . . .
H9AA H 0.127369 0.743625 0.329797 0.044 Uiso 1 1 calc R U . . .
H9AB H 0.176351 0.797577 0.379930 0.044 Uiso 1 1 calc R U . . .
H9AC H 0.199081 0.788511 0.282025 0.044 Uiso 1 1 calc R U . . .
C10A C -0.0798(11) 0.7593(6) 0.3650(9) 0.035(4) Uani 1 1 d . . . . .
H10A H -0.124845 0.738992 0.326693 0.052 Uiso 1 1 calc R U . . .
H10B H -0.115268 0.772117 0.415360 0.052 Uiso 1 1 calc R U . . .
H10C H -0.027054 0.732182 0.381123 0.052 Uiso 1 1 calc R U . . .
C11A C 0.0381(13) 0.8975(6) 0.0395(9) 0.046(4) Uani 1 1 d . . . . .
H11A H 0.006637 0.928306 0.070067 0.055 Uiso 1 1 calc R U . . .
C12A C 0.0843(13) 0.9116(6) -0.0388(10) 0.042(4) Uani 1 1 d . . . . .
H12A H 0.085480 0.950791 -0.060959 0.051 Uiso 1 1 calc R U . . .
C13A C 0.1256(12) 0.8659(6) -0.0783(9) 0.034(4) Uani 1 1 d . . . . .
C14A C 0.1287(9) 0.8099(6) -0.0514(8) 0.024(3) Uani 1 1 d . . . . .
H14A H 0.158541 0.779167 -0.083294 0.029 Uiso 1 1 calc R U . . .
C15A C 0.0846(10) 0.7992(6) 0.0278(9) 0.030(3) Uani 1 1 d . . . . .
C16A C 0.0787(10) 0.7409(5) 0.0661(8) 0.024(3) Uani 1 1 d . . . . .
C17A C 0.1147(11) 0.6890(6) 0.0321(10) 0.034(3) Uani 1 1 d . . . . .
H17A H 0.141317 0.690505 -0.023061 0.040 Uiso 1 1 calc R U . . .
C18A C 0.1144(11) 0.6360(6) 0.0726(9) 0.031(3) Uani 1 1 d . . . . .
H18A H 0.141225 0.601023 0.048350 0.037 Uiso 1 1 calc R U . . .
C19A C 0.0707(12) 0.6366(6) 0.1547(10) 0.042(4) Uani 1 1 d . . . . .
H19A H 0.067418 0.600965 0.186582 0.051 Uiso 1 1 calc R U . . .
C20A C 0.0345(9) 0.6871(5) 0.1865(11) 0.032(3) Uani 1 1 d . . . . .
H20A H 0.005046 0.686320 0.240589 0.039 Uiso 1 1 calc R U . . .
Rh1B Rh 0.51878(8) 0.82608(3) 0.72784(4) 0.0233(2) Uani 1 1 d . . . . .
Cl1B Cl 0.6641(3) 0.8071(2) 0.8033(3) 0.0571(11) Uani 1 1 d . . . . .
O1B O 0.3315(9) 0.5466(4) 0.8305(7) 0.094(4) Uani 1 1 d . . . . .
O2B O 0.2997(7) 0.5941(4) 0.9479(6) 0.071(3) Uani 1 1 d . . . . .
N1B N 0.4629(8) 0.7434(4) 0.7710(6) 0.022(2) Uani 1 1 d . . . . .
N2B N 0.4538(9) 0.8475(5) 0.8442(7) 0.030(3) Uani 1 1 d . . . . .
N3B N 0.3371(8) 0.5899(4) 0.8742(7) 0.053(3) Uani 1 1 d . . . . .
C1B C 0.6027(11) 0.8632(4) 0.6210(8) 0.027(3) Uani 1 1 d . . . . .
C2B C 0.5407(10) 0.9074(5) 0.6586(8) 0.023(3) Uani 1 1 d . . . . .
C3B C 0.4412(10) 0.8881(5) 0.6493(8) 0.024(3) Uani 1 1 d . . . . .
C4B C 0.4415(11) 0.8297(5) 0.6098(9) 0.018(3) Uani 1 1 d . . . . .
C5B C 0.5438(9) 0.8129(5) 0.5946(8) 0.018(3) Uani 1 1 d . . . . .
C6B C 0.7071(9) 0.8669(6) 0.6120(9) 0.032(3) Uani 1 1 d . . . . .
H6BA H 0.733554 0.827280 0.600602 0.048 Uiso 1 1 calc R U . . .
H6BB H 0.735694 0.882437 0.664016 0.048 Uiso 1 1 calc R U . . .
H6BC H 0.723123 0.893472 0.565166 0.048 Uiso 1 1 calc R U . . .
C7B C 0.5733(12) 0.9664(5) 0.6931(11) 0.045(4) Uani 1 1 d . . . . .
H7BA H 0.636243 0.961643 0.721885 0.067 Uiso 1 1 calc R U . . .
H7BB H 0.524488 0.981163 0.733084 0.067 Uiso 1 1 calc R U . . .
H7BC H 0.580551 0.994829 0.646876 0.067 Uiso 1 1 calc R U . . .
C8B C 0.3513(11) 0.9234(6) 0.6706(9) 0.043(4) Uani 1 1 d . . . . .
H8BA H 0.337926 0.951791 0.625346 0.065 Uiso 1 1 calc R U . . .
H8BB H 0.361850 0.944854 0.723391 0.065 Uiso 1 1 calc R U . . .
H8BC H 0.295481 0.896447 0.676823 0.065 Uiso 1 1 calc R U . . .
C9B C 0.3544(11) 0.7946(6) 0.5914(10) 0.042(4) Uani 1 1 d . . . . .
H9BA H 0.321536 0.810891 0.541676 0.063 Uiso 1 1 calc R U . . .
H9BB H 0.309795 0.795992 0.639580 0.063 Uiso 1 1 calc R U . . .
H9BC H 0.373327 0.753361 0.580444 0.063 Uiso 1 1 calc R U . . .
C10B C 0.5824(10) 0.7605(5) 0.5492(9) 0.026(3) Uani 1 1 d . . . . .
H10D H 0.533274 0.728839 0.549667 0.039 Uiso 1 1 calc R U . . .
H10E H 0.642049 0.746556 0.576992 0.039 Uiso 1 1 calc R U . . .
H10F H 0.597265 0.771532 0.490990 0.039 Uiso 1 1 calc R U . . .
C11B C 0.4695(10) 0.6931(5) 0.7302(10) 0.032(3) Uani 1 1 d . . . . .
H11B H 0.501918 0.692734 0.677324 0.038 Uiso 1 1 calc R U . . .
C12B C 0.4304(10) 0.6391(5) 0.7613(9) 0.032(3) Uani 1 1 d . . . . .
H12B H 0.433479 0.603090 0.730208 0.039 Uiso 1 1 calc R U . . .
C13B C 0.3893(12) 0.6421(6) 0.8364(9) 0.037(4) Uani 1 1 d . . . . .
C14B C 0.3816(9) 0.6924(5) 0.8857(9) 0.026(3) Uani 1 1 d . . . . .
H14B H 0.353227 0.692174 0.940200 0.031 Uiso 1 1 calc R U . . .
C15B C 0.4194(10) 0.7439(6) 0.8481(9) 0.027(3) Uani 1 1 d . . . . .
C16B C 0.4191(10) 0.8021(5) 0.8896(8) 0.023(3) Uani 1 1 d . . . . .
C17B C 0.3772(11) 0.8118(6) 0.9674(10) 0.036(4) Uani 1 1 d . . . . .
H17B H 0.351472 0.779008 0.997726 0.043 Uiso 1 1 calc R U . . .
C18B C 0.3717(11) 0.8685(6) 1.0027(10) 0.035(4) Uani 1 1 d . . . . .
H18B H 0.341649 0.875577 1.055654 0.042 Uiso 1 1 calc R U . . .
C19B C 0.4140(15) 0.9148(7) 0.9540(10) 0.051(5) Uani 1 1 d . . . . .
H19B H 0.414637 0.954405 0.974528 0.062 Uiso 1 1 calc R U . . .
C20B C 0.4531(13) 0.9020(6) 0.8787(11) 0.045(4) Uani 1 1 d . . . . .
H20B H 0.482126 0.933498 0.847805 0.055 Uiso 1 1 calc R U . . .
S1A S -0.0413(3) 0.92078(14) 0.5226(3) 0.0350(9) Uani 1 1 d . . . . .
F1A F 0.1283(7) 0.9754(4) 0.5332(7) 0.059(3) Uani 1 1 d . . . . .
F2A F 0.1157(8) 0.8970(4) 0.6101(7) 0.058(3) Uani 1 1 d . . . . .
F3A F 0.1326(7) 0.8881(4) 0.4773(7) 0.060(3) Uani 1 1 d . . . . .
O3A O -0.0658(8) 0.8589(4) 0.5279(7) 0.041(3) Uani 1 1 d . . . . .
O4A O -0.0547(10) 0.9457(4) 0.4406(7) 0.055(3) Uani 1 1 d . . . . .
O5A O -0.0758(7) 0.9575(4) 0.5902(7) 0.036(3) Uani 1 1 d . . . . .
C21A C 0.0902(9) 0.9219(6) 0.5372(10) 0.032(3) Uani 1 1 d . . . . .
S1B S 0.5479(3) 0.92094(13) 0.3937(2) 0.0314(9) Uani 1 1 d . . . . .
F1B F 0.3872(7) 0.9044(5) 0.3108(8) 0.071(3) Uani 1 1 d . . . . .
F2B F 0.3708(9) 0.8924(4) 0.4441(8) 0.086(4) Uani 1 1 d . . . . .
F3B F 0.3845(8) 0.9793(4) 0.3915(8) 0.080(4) Uani 1 1 d . . . . .
O3B O 0.5655(10) 0.9452(4) 0.4757(7) 0.054(3) Uani 1 1 d . . . . .
O4B O 0.5783(8) 0.9580(4) 0.3241(6) 0.040(3) Uani 1 1 d . . . . .
O5B O 0.5686(8) 0.8588(4) 0.3820(8) 0.046(3) Uani 1 1 d . . . . .
C21B C 0.4211(16) 0.9240(8) 0.3858(12) 0.066(6) Uani 1 1 d . . . . .


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
Rh1A N1A 2.099(12) . ?
Rh1A N2A 2.115(10) . ?
Rh1A C4A 2.121(18) . ?
Rh1A C5A 2.124(14) . ?
Rh1A C2A 2.144(11) . ?
Rh1A C3A 2.148(14) . ?
Rh1A C1A 2.165(12) . ?
Rh1A Cl1A 2.393(4) . ?
O1A N3A 1.163(10) . ?
O2A N3A 1.249(10) . ?
N1A C11A 1.317(17) . ?
N1A C15A 1.364(17) . ?
N2A C20A 1.356(15) . ?
N2A C16A 1.357(17) . ?
N3A C13A 1.550(15) . ?
C1A C5A 1.410(17) . ?
C1A C2A 1.415(18) . ?
C1A C6A 1.508(19) . ?
C2A C3A 1.42(2) . ?
C2A C7A 1.523(15) . ?
C3A C4A 1.392(18) . ?
C3A C8A 1.464(19) . ?
C4A C5A 1.42(2) . ?
C4A C9A 1.51(2) . ?
C5A C10A 1.501(18) . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C6A H6AC 0.9800 . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C10A H10C 0.9800 . ?
C11A C12A 1.43(2) . ?
C11A H11A 0.9500 . ?
C12A C13A 1.33(2) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.333(18) . ?
C14A C15A 1.417(18) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.451(18) . ?
C16A C17A 1.378(18) . ?
C17A C18A 1.357(19) . ?
C17A H17A 0.9500 . ?
C18A C19A 1.44(2) . ?
C18A H18A 0.9500 . ?
C19A C20A 1.340(19) . ?
C19A H19A 0.9500 . ?
C20A H20A 0.9500 . ?
Rh1B N2B 2.109(12) . ?
Rh1B N1B 2.126(10) . ?
Rh1B C3B 2.153(12) . ?
Rh1B C4B 2.155(14) . ?
Rh1B C2B 2.158(11) . ?
Rh1B C5B 2.166(13) . ?
Rh1B C1B 2.215(13) . ?
Rh1B Cl1B 2.361(4) . ?
O1B N3B 1.200(13) . ?
O2B N3B 1.282(13) . ?
N1B C11B 1.309(16) . ?
N1B C15B 1.364(17) . ?
N2B C16B 1.340(16) . ?
N2B C20B 1.345(17) . ?
N3B C13B 1.502(15) . ?
C1B C6B 1.437(19) . ?
C1B C2B 1.438(17) . ?
C1B C5B 1.453(17) . ?
C2B C3B 1.436(18) . ?
C2B C7B 1.506(16) . ?
C3B C4B 1.457(17) . ?
C3B C8B 1.503(18) . ?
C4B C9B 1.460(19) . ?
C4B C5B 1.470(19) . ?
C5B C10B 1.479(17) . ?
C6B H6BA 0.9800 . ?
C6B H6BB 0.9800 . ?
C6B H6BC 0.9800 . ?
C7B H7BA 0.9800 . ?
C7B H7BB 0.9800 . ?
C7B H7BC 0.9800 . ?
C8B H8BA 0.9800 . ?
C8B H8BB 0.9800 . ?
C8B H8BC 0.9800 . ?
C9B H9BA 0.9800 . ?
C9B H9BB 0.9800 . ?
C9B H9BC 0.9800 . ?
C10B H10D 0.9800 . ?
C10B H10E 0.9800 . ?
C10B H10F 0.9800 . ?
C11B C12B 1.419(15) . ?
C11B H11B 0.9500 . ?
C12B C13B 1.321(19) . ?
C12B H12B 0.9500 . ?
C13B C14B 1.38(2) . ?
C14B C15B 1.403(17) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.467(18) . ?
C16B C17B 1.38(2) . ?
C17B C18B 1.397(19) . ?
C17B H17B 0.9500 . ?
C18B C19B 1.42(2) . ?
C18B H18B 0.9500 . ?
C19B C20B 1.34(2) . ?
C19B H19B 0.9500 . ?
C20B H20B 0.9500 . ?
S1A O4A 1.430(11) . ?
S1A O5A 1.436(11) . ?
S1A O3A 1.436(9) . ?
S1A C21A 1.814(14) . ?
F1A C21A 1.316(15) . ?
F2A C21A 1.333(19) . ?
F3A C21A 1.351(16) . ?
S1B O3B 1.434(11) . ?
S1B O5B 1.439(10) . ?
S1B O4B 1.447(10) . ?
S1B C21B 1.74(2) . ?
F1B C21B 1.35(2) . ?
F2B C21B 1.36(2) . ?
F3B C21B 1.345(19) . ?

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
N1A Rh1A N2A 76.8(4) . . ?
N1A Rh1A C4A 125.2(5) . . ?
N2A Rh1A C4A 97.9(5) . . ?
N1A Rh1A C5A 163.1(5) . . ?
N2A Rh1A C5A 108.0(5) . . ?
C4A Rh1A C5A 39.0(6) . . ?
N1A Rh1A C2A 106.0(4) . . ?
N2A Rh1A C2A 160.7(5) . . ?
C4A Rh1A C2A 64.5(5) . . ?
C5A Rh1A C2A 64.0(5) . . ?
N1A Rh1A C3A 99.4(5) . . ?
N2A Rh1A C3A 122.3(5) . . ?
C4A Rh1A C3A 38.1(5) . . ?
C5A Rh1A C3A 64.1(5) . . ?
C2A Rh1A C3A 38.7(5) . . ?
N1A Rh1A C1A 139.9(4) . . ?
N2A Rh1A C1A 143.2(4) . . ?
C4A Rh1A C1A 65.1(5) . . ?
C5A Rh1A C1A 38.4(5) . . ?
C2A Rh1A C1A 38.3(5) . . ?
C3A Rh1A C1A 64.6(5) . . ?
N1A Rh1A Cl1A 89.2(4) . . ?
N2A Rh1A Cl1A 86.4(3) . . ?
C4A Rh1A Cl1A 145.5(5) . . ?
C5A Rh1A Cl1A 107.1(5) . . ?
C2A Rh1A Cl1A 112.5(4) . . ?
C3A Rh1A Cl1A 151.1(4) . . ?
C1A Rh1A Cl1A 91.2(3) . . ?
C11A N1A C15A 119.0(13) . . ?
C11A N1A Rh1A 124.4(9) . . ?
C15A N1A Rh1A 116.2(9) . . ?
C20A N2A C16A 119.6(12) . . ?
C20A N2A Rh1A 124.6(10) . . ?
C16A N2A Rh1A 115.8(8) . . ?
O1A N3A O2A 127.6(9) . . ?
O1A N3A C13A 115.5(9) . . ?
O2A N3A C13A 116.8(8) . . ?
C5A C1A C2A 106.4(12) . . ?
C5A C1A C6A 126.1(12) . . ?
C2A C1A C6A 127.5(11) . . ?
C5A C1A Rh1A 69.3(7) . . ?
C2A C1A Rh1A 70.0(7) . . ?
C6A C1A Rh1A 126.9(9) . . ?
C1A C2A C3A 108.7(10) . . ?
C1A C2A C7A 122.0(13) . . ?
C3A C2A C7A 128.6(12) . . ?
C1A C2A Rh1A 71.6(7) . . ?
C3A C2A Rh1A 70.8(7) . . ?
C7A C2A Rh1A 131.2(10) . . ?
C4A C3A C2A 108.1(13) . . ?
C4A C3A C8A 127.3(14) . . ?
C2A C3A C8A 124.5(12) . . ?
C4A C3A Rh1A 69.9(9) . . ?
C2A C3A Rh1A 70.5(7) . . ?
C8A C3A Rh1A 127.7(11) . . ?
C3A C4A C5A 107.6(13) . . ?
C3A C4A C9A 125.7(15) . . ?
C5A C4A C9A 126.7(11) . . ?
C3A C4A Rh1A 72.0(9) . . ?
C5A C4A Rh1A 70.6(9) . . ?
C9A C4A Rh1A 125.5(10) . . ?
C1A C5A C4A 109.2(11) . . ?
C1A C5A C10A 123.0(14) . . ?
C4A C5A C10A 127.8(12) . . ?
C1A C5A Rh1A 72.4(8) . . ?
C4A C5A Rh1A 70.4(9) . . ?
C10A C5A Rh1A 124.9(9) . . ?
C1A C6A H6AA 109.5 . . ?
C1A C6A H6AB 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
C1A C6A H6AC 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
C2A C7A H7AA 109.5 . . ?
C2A C7A H7AB 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
C2A C7A H7AC 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
C3A C8A H8AA 109.5 . . ?
C3A C8A H8AB 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
C3A C8A H8AC 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C4A C9A H9AA 109.5 . . ?
C4A C9A H9AB 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
C4A C9A H9AC 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C5A C10A H10A 109.5 . . ?
C5A C10A H10B 109.5 . . ?
H10A C10A H10B 109.5 . . ?
C5A C10A H10C 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
N1A C11A C12A 122.3(13) . . ?
N1A C11A H11A 118.9 . . ?
C12A C11A H11A 118.9 . . ?
C13A C12A C11A 115.2(13) . . ?
C13A C12A H12A 122.4 . . ?
C11A C12A H12A 122.4 . . ?
C12A C13A C14A 126.5(13) . . ?
C12A C13A N3A 118.8(12) . . ?
C14A C13A N3A 114.7(11) . . ?
C13A C14A C15A 115.6(13) . . ?
C13A C14A H14A 122.2 . . ?
C15A C14A H14A 122.2 . . ?
N1A C15A C14A 121.3(13) . . ?
N1A C15A C16A 115.1(13) . . ?
C14A C15A C16A 123.4(13) . . ?
N2A C16A C17A 118.7(12) . . ?
N2A C16A C15A 115.5(11) . . ?
C17A C16A C15A 125.7(13) . . ?
C18A C17A C16A 124.0(14) . . ?
C18A C17A H17A 118.0 . . ?
C16A C17A H17A 118.0 . . ?
C17A C18A C19A 115.1(12) . . ?
C17A C18A H18A 122.5 . . ?
C19A C18A H18A 122.5 . . ?
C20A C19A C18A 120.3(13) . . ?
C20A C19A H19A 119.8 . . ?
C18A C19A H19A 119.8 . . ?
C19A C20A N2A 122.2(15) . . ?
C19A C20A H20A 118.9 . . ?
N2A C20A H20A 118.9 . . ?
N2B Rh1B N1B 76.5(4) . . ?
N2B Rh1B C3B 98.8(5) . . ?
N1B Rh1B C3B 125.3(5) . . ?
N2B Rh1B C4B 123.3(4) . . ?
N1B Rh1B C4B 97.9(4) . . ?
C3B Rh1B C4B 39.5(4) . . ?
N2B Rh1B C2B 108.2(5) . . ?
N1B Rh1B C2B 163.3(4) . . ?
C3B Rh1B C2B 38.9(5) . . ?
C4B Rh1B C2B 65.9(5) . . ?
N2B Rh1B C5B 162.9(5) . . ?
N1B Rh1B C5B 104.6(4) . . ?
C3B Rh1B C5B 66.4(4) . . ?
C4B Rh1B C5B 39.8(5) . . ?
C2B Rh1B C5B 66.2(4) . . ?
N2B Rh1B C1B 143.6(4) . . ?
N1B Rh1B C1B 139.9(4) . . ?
C3B Rh1B C1B 64.2(5) . . ?
C4B Rh1B C1B 64.7(5) . . ?
C2B Rh1B C1B 38.4(4) . . ?
C5B Rh1B C1B 38.7(4) . . ?
N2B Rh1B Cl1B 87.2(4) . . ?
N1B Rh1B Cl1B 88.8(3) . . ?
C3B Rh1B Cl1B 145.8(4) . . ?
C4B Rh1B Cl1B 149.6(4) . . ?
C2B Rh1B Cl1B 107.2(4) . . ?
C5B Rh1B Cl1B 109.8(3) . . ?
C1B Rh1B Cl1B 91.3(4) . . ?
C11B N1B C15B 118.9(11) . . ?
C11B N1B Rh1B 125.0(9) . . ?
C15B N1B Rh1B 116.1(8) . . ?
C16B N2B C20B 118.4(13) . . ?
C16B N2B Rh1B 116.6(9) . . ?
C20B N2B Rh1B 124.7(10) . . ?
O1B N3B O2B 124.4(10) . . ?
O1B N3B C13B 115.8(11) . . ?
O2B N3B C13B 119.8(10) . . ?
C6B C1B C2B 126.0(11) . . ?
C6B C1B C5B 124.5(11) . . ?
C2B C1B C5B 109.5(12) . . ?
C6B C1B Rh1B 127.8(10) . . ?
C2B C1B Rh1B 68.7(7) . . ?
C5B C1B Rh1B 68.8(7) . . ?
C3B C2B C1B 107.8(10) . . ?
C3B C2B C7B 125.9(12) . . ?
C1B C2B C7B 126.0(12) . . ?
C3B C2B Rh1B 70.4(6) . . ?
C1B C2B Rh1B 73.0(6) . . ?
C7B C2B Rh1B 127.2(10) . . ?
C2B C3B C4B 108.4(11) . . ?
C2B C3B C8B 126.3(11) . . ?
C4B C3B C8B 125.2(13) . . ?
C2B C3B Rh1B 70.7(7) . . ?
C4B C3B Rh1B 70.3(7) . . ?
C8B C3B Rh1B 128.0(9) . . ?
C3B C4B C9B 125.0(14) . . ?
C3B C4B C5B 107.8(11) . . ?
C9B C4B C5B 127.2(12) . . ?
C3B C4B Rh1B 70.1(8) . . ?
C9B C4B Rh1B 123.7(10) . . ?
C5B C4B Rh1B 70.5(8) . . ?
C1B C5B C4B 106.2(11) . . ?
C1B C5B C10B 124.4(11) . . ?
C4B C5B C10B 128.7(11) . . ?
C1B C5B Rh1B 72.4(7) . . ?
C4B C5B Rh1B 69.7(7) . . ?
C10B C5B Rh1B 130.0(9) . . ?
C1B C6B H6BA 109.5 . . ?
C1B C6B H6BB 109.5 . . ?
H6BA C6B H6BB 109.5 . . ?
C1B C6B H6BC 109.5 . . ?
H6BA C6B H6BC 109.5 . . ?
H6BB C6B H6BC 109.5 . . ?
C2B C7B H7BA 109.5 . . ?
C2B C7B H7BB 109.5 . . ?
H7BA C7B H7BB 109.5 . . ?
C2B C7B H7BC 109.5 . . ?
H7BA C7B H7BC 109.5 . . ?
H7BB C7B H7BC 109.5 . . ?
C3B C8B H8BA 109.5 . . ?
C3B C8B H8BB 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
C3B C8B H8BC 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
C4B C9B H9BA 109.5 . . ?
C4B C9B H9BB 109.5 . . ?
H9BA C9B H9BB 109.5 . . ?
C4B C9B H9BC 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 109.5 . . ?
C5B C10B H10D 109.5 . . ?
C5B C10B H10E 109.5 . . ?
H10D C10B H10E 109.5 . . ?
C5B C10B H10F 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
N1B C11B C12B 123.0(13) . . ?
N1B C11B H11B 118.5 . . ?
C12B C11B H11B 118.5 . . ?
C13B C12B C11B 115.5(13) . . ?
C13B C12B H12B 122.2 . . ?
C11B C12B H12B 122.2 . . ?
C12B C13B C14B 126.0(12) . . ?
C12B C13B N3B 121.5(13) . . ?
C14B C13B N3B 112.3(13) . . ?
C13B C14B C15B 114.1(13) . . ?
C13B C14B H14B 122.9 . . ?
C15B C14B H14B 122.9 . . ?
N1B C15B C14B 122.5(13) . . ?
N1B C15B C16B 114.4(11) . . ?
C14B C15B C16B 123.1(13) . . ?
N2B C16B C17B 120.6(12) . . ?
N2B C16B C15B 116.0(13) . . ?
C17B C16B C15B 123.1(12) . . ?
C16B C17B C18B 121.9(13) . . ?
C16B C17B H17B 119.1 . . ?
C18B C17B H17B 119.1 . . ?
C17B C18B C19B 115.4(14) . . ?
C17B C18B H18B 122.3 . . ?
C19B C18B H18B 122.3 . . ?
C20B C19B C18B 119.3(14) . . ?
C20B C19B H19B 120.3 . . ?
C18B C19B H19B 120.3 . . ?
C19B C20B N2B 124.2(14) . . ?
C19B C20B H20B 117.9 . . ?
N2B C20B H20B 117.9 . . ?
O4A S1A O5A 114.5(6) . . ?
O4A S1A O3A 113.8(7) . . ?
O5A S1A O3A 116.0(7) . . ?
O4A S1A C21A 103.8(8) . . ?
O5A S1A C21A 102.8(7) . . ?
O3A S1A C21A 103.7(6) . . ?
F1A C21A F2A 108.9(13) . . ?
F1A C21A F3A 108.2(11) . . ?
F2A C21A F3A 105.3(11) . . ?
F1A C21A S1A 113.5(10) . . ?
F2A C21A S1A 111.4(10) . . ?
F3A C21A S1A 109.1(10) . . ?
O3B S1B O5B 117.1(6) . . ?
O3B S1B O4B 115.3(6) . . ?
O5B S1B O4B 113.9(7) . . ?
O3B S1B C21B 102.6(9) . . ?
O5B S1B C21B 103.0(8) . . ?
O4B S1B C21B 102.0(8) . . ?
F3B C21B F1B 103.5(15) . . ?
F3B C21B F2B 104.6(16) . . ?
F1B C21B F2B 104.9(16) . . ?
F3B C21B S1B 113.7(14) . . ?
F1B C21B S1B 113.1(14) . . ?
F2B C21B S1B 115.8(13) . . ?

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
C5A C1A C2A C3A -1.5(14) . . . . ?
C6A C1A C2A C3A 176.8(13) . . . . ?
Rh1A C1A C2A C3A -61.5(9) . . . . ?
C5A C1A C2A C7A -172.4(12) . . . . ?
C6A C1A C2A C7A 6(2) . . . . ?
Rh1A C1A C2A C7A 127.6(13) . . . . ?
C5A C1A C2A Rh1A 60.0(9) . . . . ?
C6A C1A C2A Rh1A -121.8(13) . . . . ?
C1A C2A C3A C4A 1.9(16) . . . . ?
C7A C2A C3A C4A 172.0(14) . . . . ?
Rh1A C2A C3A C4A -60.1(10) . . . . ?
C1A C2A C3A C8A -175.1(13) . . . . ?
C7A C2A C3A C8A -5(2) . . . . ?
Rh1A C2A C3A C8A 122.9(15) . . . . ?
C1A C2A C3A Rh1A 62.0(9) . . . . ?
C7A C2A C3A Rh1A -127.9(14) . . . . ?
C2A C3A C4A C5A -1.5(17) . . . . ?
C8A C3A C4A C5A 175.4(14) . . . . ?
Rh1A C3A C4A C5A -62.0(11) . . . . ?
C2A C3A C4A C9A -178.3(13) . . . . ?
C8A C3A C4A C9A -1(3) . . . . ?
Rh1A C3A C4A C9A 121.2(16) . . . . ?
C2A C3A C4A Rh1A 60.5(10) . . . . ?
C8A C3A C4A Rh1A -122.6(16) . . . . ?
C2A C1A C5A C4A 0.5(15) . . . . ?
C6A C1A C5A C4A -177.7(13) . . . . ?
Rh1A C1A C5A C4A 61.1(10) . . . . ?
C2A C1A C5A C10A 178.9(12) . . . . ?
C6A C1A C5A C10A 1(2) . . . . ?
Rh1A C1A C5A C10A -120.6(13) . . . . ?
C2A C1A C5A Rh1A -60.5(9) . . . . ?
C6A C1A C5A Rh1A 121.2(13) . . . . ?
C3A C4A C5A C1A 0.6(17) . . . . ?
C9A C4A C5A C1A 177.4(14) . . . . ?
Rh1A C4A C5A C1A -62.3(9) . . . . ?
C3A C4A C5A C10A -177.7(13) . . . . ?
C9A C4A C5A C10A -1(2) . . . . ?
Rh1A C4A C5A C10A 119.4(14) . . . . ?
C3A C4A C5A Rh1A 62.9(11) . . . . ?
C9A C4A C5A Rh1A -120.3(15) . . . . ?
C15A N1A C11A C12A 1(2) . . . . ?
Rh1A N1A C11A C12A 174.3(12) . . . . ?
N1A C11A C12A C13A 1(3) . . . . ?
C11A C12A C13A C14A -1(3) . . . . ?
C11A C12A C13A N3A -179.9(14) . . . . ?
O1A N3A C13A C12A -9.6(19) . . . . ?
O2A N3A C13A C12A 174.1(14) . . . . ?
O1A N3A C13A C14A 171.4(13) . . . . ?
O2A N3A C13A C14A -4.9(17) . . . . ?
C12A C13A C14A C15A -1(2) . . . . ?
N3A C13A C14A C15A 177.8(11) . . . . ?
C11A N1A C15A C14A -4(2) . . . . ?
Rh1A N1A C15A C14A -177.1(10) . . . . ?
C11A N1A C15A C16A -179.0(14) . . . . ?
Rh1A N1A C15A C16A 7.6(16) . . . . ?
C13A C14A C15A N1A 3(2) . . . . ?
C13A C14A C15A C16A 178.4(13) . . . . ?
C20A N2A C16A C17A 0(2) . . . . ?
Rh1A N2A C16A C17A -178.7(10) . . . . ?
C20A N2A C16A C15A -176.6(12) . . . . ?
Rh1A N2A C16A C15A 4.6(15) . . . . ?
N1A C15A C16A N2A -8.0(18) . . . . ?
C14A C15A C16A N2A 176.8(13) . . . . ?
N1A C15A C16A C17A 175.6(13) . . . . ?
C14A C15A C16A C17A 0(2) . . . . ?
N2A C16A C17A C18A -1(2) . . . . ?
C15A C16A C17A C18A 174.8(14) . . . . ?
C16A C17A C18A C19A 2(2) . . . . ?
C17A C18A C19A C20A 0(2) . . . . ?
C18A C19A C20A N2A -1(2) . . . . ?
C16A N2A C20A C19A 1(2) . . . . ?
Rh1A N2A C20A C19A 179.8(11) . . . . ?
C6B C1B C2B C3B 175.9(12) . . . . ?
C5B C1B C2B C3B -5.4(13) . . . . ?
Rh1B C1B C2B C3B -62.1(8) . . . . ?
C6B C1B C2B C7B 2(2) . . . . ?
C5B C1B C2B C7B -179.3(12) . . . . ?
Rh1B C1B C2B C7B 124.0(14) . . . . ?
C6B C1B C2B Rh1B -122.0(13) . . . . ?
C5B C1B C2B Rh1B 56.7(9) . . . . ?
C1B C2B C3B C4B 3.3(14) . . . . ?
C7B C2B C3B C4B 177.2(13) . . . . ?
Rh1B C2B C3B C4B -60.5(9) . . . . ?
C1B C2B C3B C8B -172.7(12) . . . . ?
C7B C2B C3B C8B 1(2) . . . . ?
Rh1B C2B C3B C8B 123.6(13) . . . . ?
C1B C2B C3B Rh1B 63.8(8) . . . . ?
C7B C2B C3B Rh1B -122.3(13) . . . . ?
C2B C3B C4B C9B 178.6(13) . . . . ?
C8B C3B C4B C9B -5(2) . . . . ?
Rh1B C3B C4B C9B 117.9(14) . . . . ?
C2B C3B C4B C5B 0.0(14) . . . . ?
C8B C3B C4B C5B 176.0(11) . . . . ?
Rh1B C3B C4B C5B -60.8(9) . . . . ?
C2B C3B C4B Rh1B 60.8(8) . . . . ?
C8B C3B C4B Rh1B -123.2(13) . . . . ?
C6B C1B C5B C4B -176.0(12) . . . . ?
C2B C1B C5B C4B 5.3(14) . . . . ?
Rh1B C1B C5B C4B 61.9(8) . . . . ?
C6B C1B C5B C10B -5(2) . . . . ?
C2B C1B C5B C10B 176.5(11) . . . . ?
Rh1B C1B C5B C10B -126.9(12) . . . . ?
C6B C1B C5B Rh1B 122.1(13) . . . . ?
C2B C1B C5B Rh1B -56.6(8) . . . . ?
C3B C4B C5B C1B -3.2(14) . . . . ?
C9B C4B C5B C1B 178.2(14) . . . . ?
Rh1B C4B C5B C1B -63.7(8) . . . . ?
C3B C4B C5B C10B -173.9(12) . . . . ?
C9B C4B C5B C10B 7(2) . . . . ?
Rh1B C4B C5B C10B 125.6(13) . . . . ?
C3B C4B C5B Rh1B 60.5(9) . . . . ?
C9B C4B C5B Rh1B -118.1(14) . . . . ?
C15B N1B C11B C12B 2(2) . . . . ?
Rh1B N1B C11B C12B -179.5(10) . . . . ?
N1B C11B C12B C13B -2(2) . . . . ?
C11B C12B C13B C14B 0(2) . . . . ?
C11B C12B C13B N3B 174.6(13) . . . . ?
O1B N3B C13B C12B -3(2) . . . . ?
O2B N3B C13B C12B 178.7(14) . . . . ?
O1B N3B C13B C14B 172.1(13) . . . . ?
O2B N3B C13B C14B -6.1(18) . . . . ?
C12B C13B C14B C15B 2(2) . . . . ?
N3B C13B C14B C15B -172.9(11) . . . . ?
C11B N1B C15B C14B 0(2) . . . . ?
Rh1B N1B C15B C14B -178.3(10) . . . . ?
C11B N1B C15B C16B 177.9(12) . . . . ?
Rh1B N1B C15B C16B -0.5(15) . . . . ?
C13B C14B C15B N1B -2(2) . . . . ?
C13B C14B C15B C16B -179.7(13) . . . . ?
C20B N2B C16B C17B 5(2) . . . . ?
Rh1B N2B C16B C17B 178.6(10) . . . . ?
C20B N2B C16B C15B 178.6(14) . . . . ?
Rh1B N2B C16B C15B -7.5(16) . . . . ?
N1B C15B C16B N2B 5.2(18) . . . . ?
C14B C15B C16B N2B -177.1(13) . . . . ?
N1B C15B C16B C17B 179.0(13) . . . . ?
C14B C15B C16B C17B -3(2) . . . . ?
N2B C16B C17B C18B -2(2) . . . . ?
C15B C16B C17B C18B -175.3(13) . . . . ?
C16B C17B C18B C19B -1(2) . . . . ?
C17B C18B C19B C20B 2(3) . . . . ?
C18B C19B C20B N2B 1(3) . . . . ?
C16B N2B C20B C19B -5(3) . . . . ?
Rh1B N2B C20B C19B -177.9(15) . . . . ?
O4A S1A C21A F1A 59.8(12) . . . . ?
O5A S1A C21A F1A -59.8(12) . . . . ?
O3A S1A C21A F1A 179.0(11) . . . . ?
O4A S1A C21A F2A -176.9(9) . . . . ?
O5A S1A C21A F2A 63.6(11) . . . . ?
O3A S1A C21A F2A -57.6(11) . . . . ?
O4A S1A C21A F3A -61.0(11) . . . . ?
O5A S1A C21A F3A 179.5(10) . . . . ?
O3A S1A C21A F3A 58.3(12) . . . . ?
O3B S1B C21B F3B 60.5(15) . . . . ?
O5B S1B C21B F3B -177.4(13) . . . . ?
O4B S1B C21B F3B -59.1(15) . . . . ?
O3B S1B C21B F1B 178.3(11) . . . . ?
O5B S1B C21B F1B -59.7(13) . . . . ?
O4B S1B C21B F1B 58.6(13) . . . . ?
O3B S1B C21B F2B -60.6(15) . . . . ?
O5B S1B C21B F2B 61.4(16) . . . . ?
O4B S1B C21B F2B 179.7(14) . . . . ?

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
_geom_hbond_publ_flag
C12A H12A O4A 0.95 2.37 3.257(16) 155.1 2_574 yes
C14A H14A Cl1B 0.95 2.65 3.537(14) 155.4 3_464 yes
C17A H17A Cl1B 0.95 2.78 3.700(16) 163.9 3_464 yes
C19A H19A O4B 0.95 2.56 3.436(17) 152.9 3_465 yes
C20A H20A O5B 0.95 2.62 3.31(2) 130.1 3_465 yes
C12B H12B O5A 0.95 2.61 3.484(17) 152.4 3_565 yes
C14B H14B Cl1A 0.95 2.97 3.878(15) 160.5 3_566 yes
C17B H17B Cl1A 0.95 2.60 3.496(15) 156.5 3_566 yes
C19B H19B O3B 0.95 2.28 3.185(18) 159.4 2_675 yes
C20B H20B O4B 0.95 2.61 3.299(16) 129.9 2_675 yes

_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_a11a-No60
_database_code_depnum_ccdc_archive 'CCDC 2203160'
loop_
_audit_author_name
_audit_author_address
'Allen Oliver'
;University of Notre Dame
United States of America
;
_audit_update_record             
;
2024-07-29 deposited with the CCDC.	2024-09-24 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif V139 by Daniel Kratzert, Freiburg 2024, 
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C21 H22 Cl F3 N3 O5 Rh S'
_chemical_formula_moiety         'C20 H22 Cl N3 O2 Rh1 (C F3 O3 S)'
_chemical_formula_weight         623.83
_chemical_melting_point          ?
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
_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+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   15.898(3)
_cell_length_b                   22.527(5)
_cell_length_c                   13.676(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4897.9(17)
_cell_formula_units_Z            8
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9670
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      23.98
_exptl_crystal_description       Stacked
_exptl_crystal_colour            orange
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.692
_exptl_crystal_F_000             2512
_exptl_crystal_size_max          0.136
_exptl_crystal_size_mid          0.109
_exptl_crystal_size_min          0.047
_exptl_absorpt_coefficient_mu    0.952
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6943
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   
;SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction: 
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 
(2015) 3-10
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.881
_shelx_estimated_absorpt_T_max   0.957
_exptl_transmission_factor_min   0.6943
_exptl_transmission_factor_max   0.7454
_exptl_special_details           ?
_diffrn_ambient_temperature      120(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'Bruker TRIUMPH curved-graphite'
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 700'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'fine-focus sealed tube'
_diffrn_source_voltage           '50 kV'
_diffrn_source_current           '35 mA'
_diffrn_detector                 CMOS
_diffrn_detector_type            'Bruker PHOTON-II'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX2'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            62673
_diffrn_reflns_av_unetI/netI     0.0320
_diffrn_reflns_av_R_equivalents  0.0793
_diffrn_reflns_theta_min         1.568
_diffrn_reflns_theta_max         26.439
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5040
_reflns_number_gt                4170
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0011P)²+47.8035P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         5040
_refine_ls_number_parameters     343
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0935
_refine_ls_R_factor_gt           0.0772
_refine_ls_wR_factor_ref         0.1534
_refine_ls_wR_factor_gt          0.1486
_refine_ls_goodness_of_fit_ref   1.380
_refine_ls_restrained_S_all      1.380
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.173
_refine_diff_density_min         -1.198
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

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'
F F 0.0171 0.0103 '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'

_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_
_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 0.73087(3) 0.42654(3) 0.48186(4) 0.02533(16) Uani 1 1 d . . . . .
Cl1 Cl 0.66038(16) 0.44961(16) 0.33365(18) 0.0776(11) Uani 1 1 d . . . . .
N1 N 0.6133(4) 0.4047(3) 0.5423(5) 0.0324(16) Uani 1 1 d . . . . .
N2 N 0.6861(4) 0.5082(3) 0.5379(4) 0.0258(14) Uani 1 1 d . . . . .
C1 C 0.5803(5) 0.3493(4) 0.5430(8) 0.049(3) Uani 1 1 d . . . . .
H1 H 0.610879 0.317922 0.513251 0.058 Uiso 1 1 calc R U . . .
C2 C 0.5038(5) 0.3371(4) 0.5854(8) 0.047(2) Uani 1 1 d . . . . .
H2 H 0.481882 0.297908 0.585835 0.057 Uiso 1 1 calc R U . . .
C3 C 0.4597(5) 0.3833(4) 0.6274(7) 0.0360(19) Uani 1 1 d . . . . .
H3A H 0.406957 0.375593 0.657578 0.043 Uiso 0.469(6) 1 calc R U P A 2
N3 N 0.3786(7) 0.3741(5) 0.6782(9) 0.030(3) Uani 0.531(6) 1 d . . P A 1
O1 O 0.3505(9) 0.3271(6) 0.6690(13) 0.080(4) Uani 0.531(6) 1 d . . P A 1
O2 O 0.3476(7) 0.4156(5) 0.7216(9) 0.049(3) Uani 0.531(6) 1 d . . P A 1
C4 C 0.4903(4) 0.4393(3) 0.6262(6) 0.0283(17) Uani 1 1 d . . . . .
H4 H 0.459237 0.471108 0.654069 0.034 Uiso 1 1 calc R U . . .
C5 C 0.5692(4) 0.4493(3) 0.5829(6) 0.0269(16) Uani 1 1 d . . . . .
C6 C 0.6097(4) 0.5079(3) 0.5795(5) 0.0256(16) Uani 1 1 d . . . . .
C7 C 0.5730(5) 0.5589(3) 0.6169(5) 0.0300(18) Uani 1 1 d . . . . .
H7A H 0.518109 0.558024 0.644345 0.036 Uiso 1 1 calc R U . . .
C8 C 0.6181(5) 0.6104(4) 0.6132(6) 0.0332(19) Uani 1 1 d . . . . .
H8 H 0.594933 0.645591 0.640484 0.040 Uiso 0.531(6) 1 calc R U P A 1
N3A N 0.5843(9) 0.6619(7) 0.6634(12) 0.038(4) Uani 0.469(6) 1 d . . P A 2
O1A O 0.6273(10) 0.7025(7) 0.6709(15) 0.080(4) Uani 0.469(6) 1 d . . P A 2
O2A O 0.5123(9) 0.6557(6) 0.7000(11) 0.057(4) Uani 0.469(6) 1 d . . P A 2
C9 C 0.6971(5) 0.6123(4) 0.5703(7) 0.038(2) Uani 1 1 d . . . . .
H9 H 0.728526 0.648082 0.567059 0.046 Uiso 1 1 calc R U . . .
C10 C 0.7279(5) 0.5599(3) 0.5327(6) 0.0341(18) Uani 1 1 d . . . . .
H10 H 0.781274 0.560357 0.501527 0.041 Uiso 1 1 calc R U . . .
C11 C 0.7999(4) 0.3456(3) 0.4647(6) 0.0296(18) Uani 1 1 d . . . . .
C12 C 0.8366(4) 0.3879(3) 0.4022(6) 0.0251(16) Uani 1 1 d . . . . .
C13 C 0.8635(4) 0.4374(3) 0.4589(5) 0.0223(16) Uani 1 1 d . . . . .
C14 C 0.8474(4) 0.4230(3) 0.5598(6) 0.0271(16) Uani 1 1 d . . . . .
C15 C 0.8082(5) 0.3656(4) 0.5634(6) 0.0321(18) Uani 1 1 d . . . . .
C16 C 0.7696(5) 0.2848(3) 0.4332(8) 0.045(2) Uani 1 1 d . . . . .
H16A H 0.737763 0.266440 0.486592 0.067 Uiso 1 1 calc R U . . .
H16B H 0.818118 0.259812 0.416965 0.067 Uiso 1 1 calc R U . . .
H16C H 0.733333 0.288723 0.375602 0.067 Uiso 1 1 calc R U . . .
C17 C 0.8469(5) 0.3827(4) 0.2941(6) 0.0342(19) Uani 1 1 d . . . . .
H17A H 0.807363 0.353143 0.268730 0.051 Uiso 1 1 calc R U . . .
H17B H 0.904615 0.370374 0.279041 0.051 Uiso 1 1 calc R U . . .
H17C H 0.835636 0.421252 0.263550 0.051 Uiso 1 1 calc R U . . .
C18 C 0.9086(4) 0.4902(3) 0.4189(6) 0.0302(18) Uani 1 1 d . . . . .
H18A H 0.874203 0.508845 0.367912 0.045 Uiso 1 1 calc R U . . .
H18B H 0.962499 0.477720 0.390917 0.045 Uiso 1 1 calc R U . . .
H18C H 0.918675 0.518850 0.471587 0.045 Uiso 1 1 calc R U . . .
C19 C 0.8674(5) 0.4604(4) 0.6466(6) 0.038(2) Uani 1 1 d . . . . .
H19A H 0.880350 0.500868 0.625231 0.057 Uiso 1 1 calc R U . . .
H19B H 0.916087 0.443696 0.680895 0.057 Uiso 1 1 calc R U . . .
H19C H 0.818880 0.461135 0.690831 0.057 Uiso 1 1 calc R U . . .
C20 C 0.7851(6) 0.3317(5) 0.6525(7) 0.054(3) Uani 1 1 d . . . . .
H20A H 0.766544 0.359357 0.703503 0.080 Uiso 1 1 calc R U . . .
H20B H 0.834061 0.309433 0.675742 0.080 Uiso 1 1 calc R U . . .
H20C H 0.739354 0.304110 0.637074 0.080 Uiso 1 1 calc R U . . .
S1 S 1.06448(13) 0.32898(8) 0.45527(16) 0.0326(5) Uani 1 1 d . . . . .
O5 O 1.1331(3) 0.2926(2) 0.4224(4) 0.0378(14) Uani 1 1 d . . . . .
O6 O 1.0730(4) 0.3912(2) 0.4334(5) 0.0433(15) Uani 1 1 d . . . . .
O7 O 0.9829(4) 0.3049(3) 0.4392(6) 0.0566(19) Uani 1 1 d . . . . .
C21 C 1.0765(6) 0.3272(4) 0.5858(8) 0.049(2) Uani 1 1 d . . . . .
F1 F 1.1511(4) 0.3499(3) 0.6138(4) 0.0640(16) Uani 1 1 d . . . . .
F2 F 1.0169(4) 0.3600(3) 0.6311(5) 0.0716(19) Uani 1 1 d . . . . .
F3 F 1.0714(4) 0.2732(3) 0.6228(5) 0.074(2) Uani 1 1 d . . . . .


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 2.102(6) . ?
Rh1 N2 2.117(6) . ?
Rh1 C14 2.138(7) . ?
Rh1 C11 2.140(7) . ?
Rh1 C13 2.145(6) . ?
Rh1 C15 2.154(8) . ?
Rh1 C12 2.185(7) . ?
Rh1 Cl1 2.374(2) . ?
N1 C5 1.345(9) . ?
N1 C1 1.353(10) . ?
N2 C6 1.341(9) . ?
N2 C10 1.342(9) . ?
C1 C2 1.375(12) . ?
C1 H1 0.9500 . ?
C2 C3 1.379(12) . ?
C2 H2 0.9500 . ?
C3 C4 1.353(11) . ?
C3 N3 1.478(13) . ?
C3 H3A 0.9500 . ?
N3 O1 1.156(16) . ?
N3 O2 1.211(15) . ?
C4 C5 1.405(10) . ?
C4 H4 0.9500 . ?
C5 C6 1.470(11) . ?
C6 C7 1.387(10) . ?
C7 C8 1.364(11) . ?
C7 H7A 0.9500 . ?
C8 C9 1.387(11) . ?
C8 N3A 1.450(16) . ?
C8 H8 0.9500 . ?
N3A O1A 1.146(19) . ?
N3A O2A 1.26(2) . ?
O2A O2A 1.42(3) 3_656 ?
C9 C10 1.378(11) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.407(10) . ?
C11 C15 1.429(11) . ?
C11 C16 1.516(10) . ?
C12 C13 1.424(10) . ?
C12 C17 1.491(11) . ?
C13 C14 1.441(10) . ?
C13 C18 1.494(10) . ?
C14 C15 1.436(11) . ?
C14 C19 1.490(11) . ?
C15 C20 1.483(11) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
S1 O7 1.423(6) . ?
S1 O5 1.437(6) . ?
S1 O6 1.439(6) . ?
S1 C21 1.795(11) . ?
C21 F3 1.320(10) . ?
C21 F1 1.348(12) . ?
C21 F2 1.352(10) . ?

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 N2 76.2(2) . . ?
N1 Rh1 C14 124.4(3) . . ?
N2 Rh1 C14 98.2(3) . . ?
N1 Rh1 C11 107.4(3) . . ?
N2 Rh1 C11 162.3(3) . . ?
C14 Rh1 C11 65.1(3) . . ?
N1 Rh1 C13 163.3(3) . . ?
N2 Rh1 C13 106.5(2) . . ?
C14 Rh1 C13 39.3(3) . . ?
C11 Rh1 C13 65.0(3) . . ?
N1 Rh1 C15 98.9(3) . . ?
N2 Rh1 C15 124.0(3) . . ?
C14 Rh1 C15 39.1(3) . . ?
C11 Rh1 C15 38.9(3) . . ?
C13 Rh1 C15 65.7(3) . . ?
N1 Rh1 C12 141.9(3) . . ?
N2 Rh1 C12 141.8(3) . . ?
C14 Rh1 C12 64.4(3) . . ?
C11 Rh1 C12 37.9(3) . . ?
C13 Rh1 C12 38.4(3) . . ?
C15 Rh1 C12 64.2(3) . . ?
N1 Rh1 Cl1 88.1(2) . . ?
N2 Rh1 Cl1 87.71(17) . . ?
C14 Rh1 Cl1 147.4(2) . . ?
C11 Rh1 Cl1 109.6(2) . . ?
C13 Rh1 Cl1 108.3(2) . . ?
C15 Rh1 Cl1 148.3(2) . . ?
C12 Rh1 Cl1 91.4(2) . . ?
C5 N1 C1 118.9(7) . . ?
C5 N1 Rh1 116.8(5) . . ?
C1 N1 Rh1 124.3(5) . . ?
C6 N2 C10 118.4(6) . . ?
C6 N2 Rh1 117.0(5) . . ?
C10 N2 Rh1 124.6(5) . . ?
N1 C1 C2 122.0(8) . . ?
N1 C1 H1 119.0 . . ?
C2 C1 H1 119.0 . . ?
C1 C2 C3 118.4(8) . . ?
C1 C2 H2 120.8 . . ?
C3 C2 H2 120.8 . . ?
C4 C3 C2 121.0(8) . . ?
C4 C3 N3 116.7(8) . . ?
C2 C3 N3 122.3(8) . . ?
C4 C3 H3A 119.5 . . ?
C2 C3 H3A 119.5 . . ?
O1 N3 O2 127.0(13) . . ?
O1 N3 C3 114.4(12) . . ?
O2 N3 C3 118.5(10) . . ?
C3 C4 C5 118.4(7) . . ?
C3 C4 H4 120.8 . . ?
C5 C4 H4 120.8 . . ?
N1 C5 C4 121.4(7) . . ?
N1 C5 C6 115.4(6) . . ?
C4 C5 C6 123.3(7) . . ?
N2 C6 C7 122.2(7) . . ?
N2 C6 C5 114.6(7) . . ?
C7 C6 C5 123.2(7) . . ?
C8 C7 C6 118.0(7) . . ?
C8 C7 H7A 121.0 . . ?
C6 C7 H7A 121.0 . . ?
C7 C8 C9 121.1(7) . . ?
C7 C8 N3A 117.9(9) . . ?
C9 C8 N3A 120.7(9) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 H8 119.4 . . ?
O1A N3A O2A 126.5(17) . . ?
O1A N3A C8 117.3(15) . . ?
O2A N3A C8 115.9(13) . . ?
N3A O2A O2A 129.2(19) . 3_656 ?
C10 C9 C8 117.0(8) . . ?
C10 C9 H9 121.5 . . ?
C8 C9 H9 121.5 . . ?
N2 C10 C9 123.2(7) . . ?
N2 C10 H10 118.4 . . ?
C9 C10 H10 118.4 . . ?
C12 C11 C15 108.9(7) . . ?
C12 C11 C16 124.8(8) . . ?
C15 C11 C16 125.6(7) . . ?
C12 C11 Rh1 72.8(4) . . ?
C15 C11 Rh1 71.1(4) . . ?
C16 C11 Rh1 129.7(5) . . ?
C11 C12 C13 108.8(7) . . ?
C11 C12 C17 126.5(7) . . ?
C13 C12 C17 124.6(7) . . ?
C11 C12 Rh1 69.3(4) . . ?
C13 C12 Rh1 69.3(4) . . ?
C17 C12 Rh1 127.6(5) . . ?
C12 C13 C14 107.0(6) . . ?
C12 C13 C18 124.6(7) . . ?
C14 C13 C18 128.0(7) . . ?
C12 C13 Rh1 72.3(4) . . ?
C14 C13 Rh1 70.1(4) . . ?
C18 C13 Rh1 128.0(5) . . ?
C15 C14 C13 108.2(7) . . ?
C15 C14 C19 125.1(7) . . ?
C13 C14 C19 126.7(7) . . ?
C15 C14 Rh1 71.0(4) . . ?
C13 C14 Rh1 70.6(4) . . ?
C19 C14 Rh1 124.1(5) . . ?
C11 C15 C14 106.9(7) . . ?
C11 C15 C20 126.3(8) . . ?
C14 C15 C20 126.7(8) . . ?
C11 C15 Rh1 70.0(4) . . ?
C14 C15 Rh1 69.9(4) . . ?
C20 C15 Rh1 127.7(6) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O7 S1 O5 115.3(4) . . ?
O7 S1 O6 115.1(4) . . ?
O5 S1 O6 114.8(4) . . ?
O7 S1 C21 104.0(5) . . ?
O5 S1 C21 102.5(4) . . ?
O6 S1 C21 102.6(4) . . ?
F3 C21 F1 107.1(8) . . ?
F3 C21 F2 106.5(8) . . ?
F1 C21 F2 106.2(8) . . ?
F3 C21 S1 113.3(8) . . ?
F1 C21 S1 111.6(7) . . ?
F2 C21 S1 111.7(7) . . ?

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
C5 N1 C1 C2 -1.2(14) . . . . ?
Rh1 N1 C1 C2 178.6(8) . . . . ?
N1 C1 C2 C3 0.7(16) . . . . ?
C1 C2 C3 C4 0.6(15) . . . . ?
C1 C2 C3 N3 -177.5(10) . . . . ?
C4 C3 N3 O1 172.5(14) . . . . ?
C2 C3 N3 O1 -9(2) . . . . ?
C4 C3 N3 O2 -5.3(17) . . . . ?
C2 C3 N3 O2 172.8(12) . . . . ?
C2 C3 C4 C5 -1.3(13) . . . . ?
N3 C3 C4 C5 176.9(8) . . . . ?
C1 N1 C5 C4 0.5(12) . . . . ?
Rh1 N1 C5 C4 -179.3(5) . . . . ?
C1 N1 C5 C6 179.7(8) . . . . ?
Rh1 N1 C5 C6 -0.1(9) . . . . ?
C3 C4 C5 N1 0.7(12) . . . . ?
C3 C4 C5 C6 -178.4(7) . . . . ?
C10 N2 C6 C7 0.0(11) . . . . ?
Rh1 N2 C6 C7 -178.6(5) . . . . ?
C10 N2 C6 C5 -179.4(7) . . . . ?
Rh1 N2 C6 C5 2.0(8) . . . . ?
N1 C5 C6 N2 -1.2(10) . . . . ?
C4 C5 C6 N2 178.0(7) . . . . ?
N1 C5 C6 C7 179.4(7) . . . . ?
C4 C5 C6 C7 -1.4(12) . . . . ?
N2 C6 C7 C8 -2.0(11) . . . . ?
C5 C6 C7 C8 177.4(7) . . . . ?
C6 C7 C8 C9 2.2(12) . . . . ?
C6 C7 C8 N3A -172.3(9) . . . . ?
C7 C8 N3A O1A 170.0(16) . . . . ?
C9 C8 N3A O1A -5(2) . . . . ?
C7 C8 N3A O2A -5.4(19) . . . . ?
C9 C8 N3A O2A -179.9(13) . . . . ?
O1A N3A O2A O2A -61(3) . . . 3_656 ?
C8 N3A O2A O2A 113.7(12) . . . 3_656 ?
C7 C8 C9 C10 -0.5(13) . . . . ?
N3A C8 C9 C10 173.8(10) . . . . ?
C6 N2 C10 C9 1.8(12) . . . . ?
Rh1 N2 C10 C9 -179.7(6) . . . . ?
C8 C9 C10 N2 -1.5(13) . . . . ?
C15 C11 C12 C13 -4.2(8) . . . . ?
C16 C11 C12 C13 -175.1(7) . . . . ?
Rh1 C11 C12 C13 58.1(5) . . . . ?
C15 C11 C12 C17 175.6(7) . . . . ?
C16 C11 C12 C17 4.6(12) . . . . ?
Rh1 C11 C12 C17 -122.1(7) . . . . ?
C15 C11 C12 Rh1 -62.3(5) . . . . ?
C16 C11 C12 Rh1 126.8(7) . . . . ?
C11 C12 C13 C14 3.7(8) . . . . ?
C17 C12 C13 C14 -176.0(7) . . . . ?
Rh1 C12 C13 C14 61.9(5) . . . . ?
C11 C12 C13 C18 177.4(6) . . . . ?
C17 C12 C13 C18 -2.4(11) . . . . ?
Rh1 C12 C13 C18 -124.5(6) . . . . ?
C11 C12 C13 Rh1 -58.1(5) . . . . ?
C17 C12 C13 Rh1 122.1(7) . . . . ?
C12 C13 C14 C15 -1.9(8) . . . . ?
C18 C13 C14 C15 -175.3(6) . . . . ?
Rh1 C13 C14 C15 61.4(5) . . . . ?
C12 C13 C14 C19 178.0(7) . . . . ?
C18 C13 C14 C19 4.6(12) . . . . ?
Rh1 C13 C14 C19 -118.7(8) . . . . ?
C12 C13 C14 Rh1 -63.3(5) . . . . ?
C18 C13 C14 Rh1 123.3(7) . . . . ?
C12 C11 C15 C14 2.9(8) . . . . ?
C16 C11 C15 C14 173.8(7) . . . . ?
Rh1 C11 C15 C14 -60.4(5) . . . . ?
C12 C11 C15 C20 -173.9(7) . . . . ?
C16 C11 C15 C20 -3.1(13) . . . . ?
Rh1 C11 C15 C20 122.7(8) . . . . ?
C12 C11 C15 Rh1 63.4(5) . . . . ?
C16 C11 C15 Rh1 -125.8(7) . . . . ?
C13 C14 C15 C11 -0.6(8) . . . . ?
C19 C14 C15 C11 179.5(7) . . . . ?
Rh1 C14 C15 C11 60.6(5) . . . . ?
C13 C14 C15 C20 176.2(7) . . . . ?
C19 C14 C15 C20 -3.7(12) . . . . ?
Rh1 C14 C15 C20 -122.6(8) . . . . ?
C13 C14 C15 Rh1 -61.1(5) . . . . ?
C19 C14 C15 Rh1 118.9(7) . . . . ?
O7 S1 C21 F3 60.2(8) . . . . ?
O5 S1 C21 F3 -60.2(8) . . . . ?
O6 S1 C21 F3 -179.6(7) . . . . ?
O7 S1 C21 F1 -178.8(6) . . . . ?
O5 S1 C21 F1 60.8(7) . . . . ?
O6 S1 C21 F1 -58.5(7) . . . . ?
O7 S1 C21 F2 -60.1(8) . . . . ?
O5 S1 C21 F2 179.4(7) . . . . ?
O6 S1 C21 F2 60.1(8) . . . . ?

_chemical_properties_physical    Air-sensitive,Moisture-sensitive
