# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2024458'
loop_
_audit_author_name
_audit_author_address
'Krzysztof Radacki'
;Institute of Inorganic Chemistry, Wuerzburg University, Am Hubland, Wuerzburg
Germany
;
_audit_update_record             
;
2021-05-12 deposited with the CCDC.	2021-07-12 downloaded from the CCDC.
;

_audit_creation_method           'CIF-fill 1.2q (K.Radacki 2005-21)'
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H28 Cl N3 Rh, C F3 O3 S'
_chemical_formula_sum            'C25 H28 Cl F3 N3 O3 Rh S'
_chemical_formula_weight         645.92

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Cl Cl 0.1484 0.1585 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.385(6)
_cell_length_b                   9.6103(17)
_cell_length_c                   17.425(7)
_cell_angle_alpha                90
_cell_angle_beta                 115.530(11)
_cell_angle_gamma                90
_cell_volume                     2627.1(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9788
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      27.44


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide loop and transferred to stream of cold nitrogen (Oxford Cryostream 
800).
;
_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.633
_exptl_crystal_F_000             1312
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.524
_exptl_crystal_size_mid          0.288
_exptl_crystal_size_min          0.158
_exptl_absorpt_coefficient_mu    0.886
_shelx_estimated_absorpt_T_min   0.654
_shelx_estimated_absorpt_T_max   0.873
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6388
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 -1.00 -1.00 0.1590
1.00 0.00 1.00 0.1020
-1.00 0.00 -1.00 0.0500
-1.00 1.00 -1.00 0.1410
1.00 -1.00 1.00 0.2010
1.00 1.00 0.00 0.2500
-1.00 -1.00 0.00 0.1730
1.00 0.00 0.00 0.0790
-1.00 0.00 0.00 0.0620
1.00 -1.00 0.00 0.2010
0.00 1.00 0.00 0.2620
1.00 -1.00 -1.00 0.1710
-1.00 1.00 1.00 0.2330
1.00 0.00 -1.00 0.0810
-1.00 0.00 1.00 0.1280
1.00 1.00 -1.00 0.2080
-1.00 -1.00 1.00 0.2070
0.00 0.00 1.00 0.1250

_exptl_absorpt_special_details   ?
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Incoatec ImS 2.0'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8-Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 CPA
_diffrn_detector_type            'Photon II'
_diffrn_detector_area_resol_mean 7.5
_diffrn_reflns_number            36849
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.345
_diffrn_reflns_theta_max         26.732
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5561
_reflns_number_gt                4925
_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       'BIS 6.2.14 / APEX3 ver. 2019.1 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.37A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.37A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          
;
All lighter atoms in minor disorder part of main molecule were refined 
isotropic using a common scale. This Uiso value was estimated using a free 
variable and ADP similarity restraint to the major component of disorder 
(Residues 1--3 and 4). After that, the SIMU restraint was removed and 
constrained Uiso value was used for the final refinement cycle.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0284P)²+6.7138P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5561
_refine_ls_number_parameters     405
_refine_ls_number_restraints     324
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0416
_refine_ls_wR_factor_ref         0.0934
_refine_ls_wR_factor_gt          0.0890
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_restrained_S_all      1.124
_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 0.25104(3) 0.23294(5) 0.32771(3) 0.02053(11) Uani 0.9033(12) 1 d . . P A
1
Cl1 Cl 0.37312(5) 0.30553(9) 0.30671(5) 0.0261(2) Uani 0.9033(12) 1 d . . P A 1
C1_1 C 0.1226(2) 0.2517(4) 0.3117(2) 0.0268(8) Uani 0.9033(12) 1 d . . P A 1
C2_1 C 0.1295(2) 0.1282(4) 0.2688(2) 0.0280(8) Uani 0.9033(12) 1 d . . P A 1
C3_1 C 0.1550(2) 0.1685(5) 0.2042(2) 0.0332(9) Uani 0.9033(12) 1 d . . P A 1
C4_1 C 0.1619(2) 0.3156(5) 0.2056(2) 0.0352(9) Uani 0.9033(12) 1 d . . P A 1
C5_1 C 0.1420(2) 0.3692(4) 0.2708(2) 0.0299(8) Uani 0.9033(12) 1 d . . P A 1
C6_1 C 0.0957(3) 0.2563(5) 0.3825(3) 0.0398(10) Uani 0.9033(12) 1 d . . P A 1
H6A_1 H 0.033355 0.256299 0.358675 0.060 Uiso 0.9033(12) 1 calc R U P A 1
H6B_1 H 0.118039 0.341006 0.416054 0.060 Uiso 0.9033(12) 1 calc R U P A 1
H6C_1 H 0.118193 0.174566 0.419007 0.060 Uiso 0.9033(12) 1 calc R U P A 1
C7_1 C 0.1117(3) -0.0167(5) 0.2867(3) 0.0396(10) Uani 0.9033(12) 1 d . . P A 1
H7A_1 H 0.050206 -0.034356 0.257667 0.059 Uiso 0.9033(12) 1 calc R U P A 1
H7B_1 H 0.131390 -0.028788 0.348101 0.059 Uiso 0.9033(12) 1 calc R U P A 1
H7C_1 H 0.141641 -0.082372 0.266045 0.059 Uiso 0.9033(12) 1 calc R U P A 1
C8_1 C 0.1612(3) 0.0776(6) 0.1372(3) 0.0494(13) Uani 0.9033(12) 1 d . . P A 1
H8A_1 H 0.108722 0.085996 0.084442 0.074 Uiso 0.9033(12) 1 calc R U P A 1
H8B_1 H 0.168900 -0.019371 0.156386 0.074 Uiso 0.9033(12) 1 calc R U P A 1
H8C_1 H 0.209920 0.106917 0.126911 0.074 Uiso 0.9033(12) 1 calc R U P A 1
C9_1 C 0.1838(3) 0.3993(6) 0.1457(3) 0.0538(14) Uani 0.9033(12) 1 d . . P A 1
H9A_1 H 0.132812 0.411272 0.091977 0.081 Uiso 0.9033(12) 1 calc R U P A 1
H9B_1 H 0.227879 0.351010 0.135033 0.081 Uiso 0.9033(12) 1 calc R U P A 1
H9C_1 H 0.205101 0.490750 0.170785 0.081 Uiso 0.9033(12) 1 calc R U P A 1
C10_1 C 0.1347(3) 0.5199(5) 0.2874(3) 0.0470(12) Uani 0.9033(12) 1 d . . P A 1
H10A_1 H 0.081726 0.557425 0.243212 0.071 Uiso 0.9033(12) 1 calc R U P A 1
H10B_1 H 0.183424 0.570498 0.286888 0.071 Uiso 0.9033(12) 1 calc R U P A 1
H10C_1 H 0.134223 0.530811 0.343150 0.071 Uiso 0.9033(12) 1 calc R U P A 1
N1_2 N 0.31234(18) 0.3145(3) 0.45434(18) 0.0226(6) Uani 0.9033(12) 1 d . . P A
1
C2_2 C 0.3522(2) 0.2199(4) 0.5170(2) 0.0211(7) Uani 0.9033(12) 1 d . . P A 1
C3_2 C 0.3800(2) 0.2527(4) 0.6020(2) 0.0278(8) Uani 0.9033(12) 1 d . . P A 1
H3_2 H 0.405845 0.184158 0.644819 0.033 Uiso 0.9033(12) 1 calc R U P A 1
C4_2 C 0.3691(2) 0.3891(4) 0.6237(2) 0.0312(8) Uani 0.9033(12) 1 d . . P A 1
H4_2 H 0.385520 0.413696 0.681430 0.037 Uiso 0.9033(12) 1 calc R U P A 1
C5_2 C 0.3343(2) 0.4874(4) 0.5604(2) 0.0289(8) Uani 0.9033(12) 1 d . . P A 1
H5_2 H 0.329891 0.581992 0.573778 0.035 Uiso 0.9033(12) 1 calc R U P A 1
C6_2 C 0.3060(2) 0.4446(4) 0.4765(2) 0.0265(8) Uani 0.9033(12) 1 d . . P A 1
H6_2 H 0.280800 0.511817 0.432817 0.032 Uiso 0.9033(12) 1 calc R U P A 1
N1_3 N 0.32116(18) 0.0646(3) 0.39925(18) 0.0226(6) Uani 0.9033(12) 1 d . . P A
1
C2_3 C 0.3614(2) 0.0848(3) 0.4825(2) 0.0193(7) Uani 0.9033(12) 1 d . . P A 1
N3_3 N 0.41044(18) -0.0249(3) 0.52358(17) 0.0214(6) Uani 0.9033(12) 1 d D . P A
1
C4_3 C 0.3995(2) -0.1259(4) 0.4618(2) 0.0234(7) Uani 0.9033(12) 1 d . . P A 1
C5_3 C 0.4347(2) -0.2572(4) 0.4689(3) 0.0284(8) Uani 0.9033(12) 1 d . . P A 1
H5_3 H 0.473073 -0.294696 0.522196 0.034 Uiso 0.9033(12) 1 calc R U P A 1
C6_3 C 0.4107(2) -0.3301(4) 0.3940(3) 0.0312(8) Uani 0.9033(12) 1 d . . P A 1
H6_3 H 0.433286 -0.420606 0.395620 0.037 Uiso 0.9033(12) 1 calc R U P A 1
C7_3 C 0.3535(2) -0.2740(4) 0.3148(2) 0.0287(8) Uani 0.9033(12) 1 d . . P A 1
H7_3 H 0.337825 -0.328613 0.264885 0.034 Uiso 0.9033(12) 1 calc R U P A 1
C8_3 C 0.3201(2) -0.1427(4) 0.3083(2) 0.0264(8) Uani 0.9033(12) 1 d . . P A 1
H8_3 H 0.282880 -0.104371 0.254874 0.032 Uiso 0.9033(12) 1 calc R U P A 1
C9_3 C 0.3434(2) -0.0674(4) 0.3845(2) 0.0229(7) Uani 0.9033(12) 1 d . . P A 1
C10_3 C 0.4686(2) -0.0399(4) 0.6148(2) 0.0244(7) Uani 0.9033(12) 1 d D . P A 1
H10A_3 H 0.492133 0.052419 0.638520 0.029 Uiso 0.9033(12) 1 calc R U P A 1
H10B_3 H 0.516772 -0.101012 0.620995 0.029 Uiso 0.9033(12) 1 calc R U P A 1
C11_3 C 0.4237(2) -0.1007(4) 0.6645(2) 0.0302(8) Uani 0.9033(12) 1 d D . P A 1
H11A_3 H 0.463759 -0.106596 0.724738 0.045 Uiso 0.9033(12) 1 calc R U P A 1
H11B_3 H 0.402681 -0.193940 0.642885 0.045 Uiso 0.9033(12) 1 calc R U P A 1
H11C_3 H 0.375665 -0.040875 0.658036 0.045 Uiso 0.9033(12) 1 calc R U P A 1
Rh1_4 Rh 0.2520(3) 0.2644(5) 0.3260(3) 0.02053(11) Uani 0.0967(12) 1 d G . P A
2
Cl2_4 Cl 0.3751(4) 0.1903(6) 0.3082(4) 0.0261(2) Uani 0.0967(12) 1 d G . P A 2
C3_4 C 0.1224(3) 0.2511(9) 0.3069(6) 0.027 Uiso 0.0967(12) 1 d G U P A 2
C4_4 C 0.1324(3) 0.3739(8) 0.2644(5) 0.027 Uiso 0.0967(12) 1 d G U P A 2
C5_4 C 0.1591(4) 0.3305(8) 0.2013(4) 0.027 Uiso 0.0967(12) 1 d G U P A 2
C6_4 C 0.1638(4) 0.1837(8) 0.2024(4) 0.027 Uiso 0.0967(12) 1 d G U P A 2
C7_4 C 0.1413(4) 0.1328(8) 0.2664(6) 0.027 Uiso 0.0967(12) 1 d G U P A 2
C8_4 C 0.0933(5) 0.2488(11) 0.3758(8) 0.027 Uiso 0.0967(12) 1 d G U P A 2
H8A_4 H 0.091950 0.152505 0.393715 0.040 Uiso 0.0967(12) 1 calc R U P A 2
H8B_4 H 0.132706 0.303302 0.424339 0.040 Uiso 0.0967(12) 1 calc R U P A 2
H8C_4 H 0.035998 0.289044 0.354603 0.040 Uiso 0.0967(12) 1 calc R U P A 2
C9_4 C 0.1156(5) 0.5196(9) 0.2815(7) 0.027 Uiso 0.0967(12) 1 d G U P A 2
H9A_4 H 0.098108 0.520705 0.327956 0.040 Uiso 0.0967(12) 1 calc R U P A 2
H9B_4 H 0.167537 0.575126 0.297587 0.040 Uiso 0.0967(12) 1 calc R U P A 2
H9C_4 H 0.070023 0.559126 0.230170 0.040 Uiso 0.0967(12) 1 calc R U P A 2
C10_4 C 0.1688(6) 0.4205(9) 0.1355(4) 0.027 Uiso 0.0967(12) 1 d G U P A 2
H10A_4 H 0.163120 0.518557 0.147714 0.040 Uiso 0.0967(12) 1 calc R U P A 2
H10B_4 H 0.225034 0.405050 0.136802 0.040 Uiso 0.0967(12) 1 calc R U P A 2
H10C_4 H 0.124428 0.396731 0.079049 0.040 Uiso 0.0967(12) 1 calc R U P A 2
C11_4 C 0.1861(6) 0.0983(9) 0.1437(4) 0.027 Uiso 0.0967(12) 1 d G U P A 2
H11A_4 H 0.185131 -0.000458 0.157190 0.040 Uiso 0.0967(12) 1 calc R U P A 2
H11B_4 H 0.144699 0.115615 0.084928 0.040 Uiso 0.0967(12) 1 calc R U P A 2
H11C_4 H 0.243316 0.123582 0.150418 0.040 Uiso 0.0967(12) 1 calc R U P A 2
C12_4 C 0.1316(5) -0.0177(8) 0.2827(7) 0.027 Uiso 0.0967(12) 1 d G U P A 2
H12A_4 H 0.115809 -0.026052 0.330089 0.040 Uiso 0.0967(12) 1 calc R U P A 2
H12B_4 H 0.087001 -0.059483 0.231553 0.040 Uiso 0.0967(12) 1 calc R U P A 2
H12C_4 H 0.185676 -0.066209 0.296984 0.040 Uiso 0.0967(12) 1 calc R U P A 2
N13_4 N 0.3103(5) 0.1853(6) 0.4530(4) 0.027 Uiso 0.0967(12) 1 d G U P A 2
C14_4 C 0.3495(5) 0.2780(8) 0.5158(3) 0.027 Uiso 0.0967(12) 1 d G U P A 2
C15_4 C 0.3744(7) 0.2472(11) 0.6004(3) 0.027 Uiso 0.0967(12) 1 d G U P A 2
H15_4 H 0.398914 0.316410 0.643064 0.032 Uiso 0.0967(12) 1 calc R U P A 2
C16_4 C 0.3626(8) 0.1109(11) 0.6218(4) 0.027 Uiso 0.0967(12) 1 d G U P A 2
H16_4 H 0.378144 0.086217 0.679416 0.032 Uiso 0.0967(12) 1 calc R U P A 2
C17_4 C 0.3281(8) 0.0131(9) 0.5584(5) 0.027 Uiso 0.0967(12) 1 d G U P A 2
H17_4 H 0.322417 -0.081086 0.571559 0.032 Uiso 0.0967(12) 1 calc R U P A 2
C18_4 C 0.3018(6) 0.0552(7) 0.4745(5) 0.027 Uiso 0.0967(12) 1 d G U P A 2
H18_4 H 0.276724 -0.011791 0.430651 0.032 Uiso 0.0967(12) 1 calc R U P A 2
N19_4 N 0.3226(4) 0.4342(5) 0.3987(4) 0.027 Uiso 0.0967(12) 1 d G U P A 2
C20_4 C 0.3613(5) 0.4140(7) 0.4820(4) 0.027 Uiso 0.0967(12) 1 d G U P A 2
N21_4 N 0.4106(6) 0.5226(8) 0.5239(5) 0.027 Uiso 0.0967(12) 1 d DG U P A 2
C22_4 C 0.4016(6) 0.6231(7) 0.4622(6) 0.027 Uiso 0.0967(12) 1 d G U P A 2
C23_4 C 0.4386(8) 0.7533(7) 0.4706(7) 0.027 Uiso 0.0967(12) 1 d G U P A 2
H23_4 H 0.476721 0.789949 0.524189 0.032 Uiso 0.0967(12) 1 calc R U P A 2
C24_4 C 0.4165(9) 0.8263(6) 0.3957(8) 0.027 Uiso 0.0967(12) 1 d G U P A 2
H24_4 H 0.439198 0.916863 0.397706 0.032 Uiso 0.0967(12) 1 calc R U P A 2
C25_4 C 0.3605(8) 0.7691(6) 0.3156(8) 0.027 Uiso 0.0967(12) 1 d G U P A 2
H25_4 H 0.347099 0.822518 0.265589 0.032 Uiso 0.0967(12) 1 calc R U P A 2
C26_4 C 0.3251(7) 0.6391(5) 0.3083(6) 0.027 Uiso 0.0967(12) 1 d G U P A 2
H26_4 H 0.288293 0.600943 0.254637 0.032 Uiso 0.0967(12) 1 calc R U P A 2
C27_4 C 0.3465(5) 0.5654(5) 0.3847(5) 0.027 Uiso 0.0967(12) 1 d G U P A 2
C28_4 C 0.4670(7) 0.5370(11) 0.6155(5) 0.027 Uiso 0.0967(12) 1 d DG U P A 2
H28A_4 H 0.515735 0.597708 0.622849 0.032 Uiso 0.0967(12) 1 calc R U P A 2
H28B_4 H 0.490041 0.444388 0.639215 0.032 Uiso 0.0967(12) 1 calc R U P A 2
C29_4 C 0.4213(13) 0.598(3) 0.6642(10) 0.027 Uiso 0.0967(12) 1 d D U P A 2
H29A_4 H 0.461057 0.605252 0.724508 0.040 Uiso 0.0967(12) 1 calc R U P A 2
H29B_4 H 0.399440 0.690134 0.641749 0.040 Uiso 0.0967(12) 1 calc R U P A 2
H29C_4 H 0.373749 0.536834 0.658113 0.040 Uiso 0.0967(12) 1 calc R U P A 2
S1_5 S 0.18972(6) 0.69532(10) 0.01033(6) 0.0272(2) Uani 0.8854(19) 1 d . U P B
1
O1_5 O 0.2109(3) 0.7760(4) -0.0472(2) 0.0480(9) Uani 0.8854(19) 1 d . U P B 1
O2_5 O 0.19338(19) 0.5483(3) -0.00039(17) 0.0352(7) Uani 0.8854(19) 1 d . U P B
1
O3_5 O 0.2260(2) 0.7433(4) 0.09734(19) 0.0379(8) Uani 0.8854(19) 1 d . U P B 1
C1_5 C 0.0773(3) 0.7289(6) -0.0252(3) 0.0506(10) Uani 0.8854(19) 1 d . U P B 1
F1_5 F 0.04597(19) 0.6686(4) 0.0236(2) 0.0791(10) Uani 0.8854(19) 1 d . U P B 1
F2_5 F 0.03116(18) 0.6848(4) -0.1042(2) 0.0746(10) Uani 0.8854(19) 1 d . U P B
1
F3_5 F 0.0625(2) 0.8659(4) -0.0263(2) 0.0828(12) Uani 0.8854(19) 1 d . U P B 1
S1_6 S 0.1902(4) 0.8201(9) 0.0111(5) 0.0453(15) Uani 0.1146(19) 1 d G U P B 2
O1_6 O 0.2148(8) 0.7402(16) -0.0451(10) 0.038(3) Uani 0.1146(19) 1 d G U P B 2
O2_6 O 0.2242(7) 0.7715(17) 0.0980(6) 0.039(4) Uani 0.1146(19) 1 d G U P B 2
O3_6 O 0.1894(7) 0.9693(9) 0.0005(9) 0.048(4) Uani 0.1146(19) 1 d G U P B 2
C1_6 C 0.0754(5) 0.7787(12) -0.0292(7) 0.0518(17) Uani 0.1146(19) 1 d G U P B 2
F1_6 F 0.0398(7) 0.8440(19) 0.0153(11) 0.060(3) Uani 0.1146(19) 1 d G U P B 2
F2_6 F 0.0315(6) 0.8164(19) -0.1105(8) 0.068(3) Uani 0.1146(19) 1 d G U P B 2
F3_6 F 0.0622(8) 0.6424(13) -0.0248(12) 0.067(3) Uani 0.1146(19) 1 d G U P B 2


_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_3 2.085(3) . ?
Rh1 C1_1 2.136(4) . ?
Rh1 N1_2 2.143(3) . ?
Rh1 C2_1 2.158(4) . ?
Rh1 C5_1 2.162(4) . ?
Rh1 C3_1 2.169(4) . ?
Rh1 C4_1 2.172(4) . ?
Rh1 Cl1 2.4071(12) . ?
C1_1 C2_1 1.435(5) . ?
C1_1 C5_1 1.451(5) . ?
C1_1 C6_1 1.495(5) . ?
C2_1 C3_1 1.428(5) . ?
C2_1 C7_1 1.489(6) . ?
C3_1 C4_1 1.419(6) . ?
C3_1 C8_1 1.499(6) . ?
C4_1 C5_1 1.420(6) . ?
C4_1 C9_1 1.491(6) . ?
C5_1 C10_1 1.493(6) . ?
C6_1 H6A_1 0.9800 . ?
C6_1 H6B_1 0.9800 . ?
C6_1 H6C_1 0.9800 . ?
C7_1 H7A_1 0.9800 . ?
C7_1 H7B_1 0.9800 . ?
C7_1 H7C_1 0.9800 . ?
C8_1 H8A_1 0.9800 . ?
C8_1 H8B_1 0.9800 . ?
C8_1 H8C_1 0.9800 . ?
C9_1 H9A_1 0.9800 . ?
C9_1 H9B_1 0.9800 . ?
C9_1 H9C_1 0.9800 . ?
C10_1 H10A_1 0.9800 . ?
C10_1 H10B_1 0.9800 . ?
C10_1 H10C_1 0.9800 . ?
N1_2 C6_2 1.327(5) . ?
N1_2 C2_2 1.359(4) . ?
C2_2 C3_2 1.383(5) . ?
C2_2 C2_3 1.468(5) . ?
C3_2 C4_2 1.399(5) . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.379(5) . ?
C4_2 H4_2 0.9500 . ?
C5_2 C6_2 1.388(5) . ?
C5_2 H5_2 0.9500 . ?
C6_2 H6_2 0.9500 . ?
N1_3 C2_3 1.326(4) . ?
N1_3 C9_3 1.382(5) . ?
C2_3 N3_3 1.350(4) . ?
N3_3 C4_3 1.400(4) . ?
N3_3 C10_3 1.478(4) . ?
C4_3 C5_3 1.384(5) . ?
C4_3 C9_3 1.397(5) . ?
C5_3 C6_3 1.378(6) . ?
C5_3 H5_3 0.9500 . ?
C6_3 C7_3 1.414(6) . ?
C6_3 H6_3 0.9500 . ?
C7_3 C8_3 1.374(5) . ?
C7_3 H7_3 0.9500 . ?
C8_3 C9_3 1.409(5) . ?
C8_3 H8_3 0.9500 . ?
C10_3 C11_3 1.510(5) . ?
C10_3 H10A_3 0.9900 . ?
C10_3 H10B_3 0.9900 . ?
C11_3 H11A_3 0.9800 . ?
C11_3 H11B_3 0.9800 . ?
C11_3 H11C_3 0.9800 . ?
Rh1_4 N19_4 2.1055 . ?
Rh1_4 C3_4 2.1363 . ?
Rh1_4 N13_4 2.1378 . ?
Rh1_4 C7_4 2.1585 . ?
Rh1_4 C4_4 2.1589 . ?
Rh1_4 C5_4 2.1693 . ?
Rh1_4 C6_4 2.1777 . ?
Rh1_4 Cl2_4 2.3984 . ?
C3_4 C4_4 1.4438 . ?
C3_4 C7_4 1.4483 . ?
C3_4 C8_4 1.4902 . ?
C4_4 C5_4 1.4275 . ?
C4_4 C9_4 1.4870 . ?
C5_4 C6_4 1.4122 . ?
C5_4 C10_4 1.5027 . ?
C6_4 C7_4 1.4193 . ?
C6_4 C11_4 1.4868 . ?
C7_4 C12_4 1.4979 . ?
C8_4 H8A_4 0.9800 . ?
C8_4 H8B_4 0.9800 . ?
C8_4 H8C_4 0.9800 . ?
C9_4 H9A_4 0.9800 . ?
C9_4 H9B_4 0.9800 . ?
C9_4 H9C_4 0.9800 . ?
C10_4 H10A_4 0.9800 . ?
C10_4 H10B_4 0.9800 . ?
C10_4 H10C_4 0.9800 . ?
C11_4 H11A_4 0.9800 . ?
C11_4 H11B_4 0.9800 . ?
C11_4 H11C_4 0.9800 . ?
C12_4 H12A_4 0.9800 . ?
C12_4 H12B_4 0.9800 . ?
C12_4 H12C_4 0.9800 . ?
N13_4 C18_4 1.3318 . ?
N13_4 C14_4 1.3463 . ?
C14_4 C15_4 1.3782 . ?
C14_4 C20_4 1.4847 . ?
C15_4 C16_4 1.4015 . ?
C15_4 H15_4 0.9500 . ?
C16_4 C17_4 1.3757 . ?
C16_4 H16_4 0.9500 . ?
C17_4 C18_4 1.3893 . ?
C17_4 H17_4 0.9500 . ?
C18_4 H18_4 0.9500 . ?
N19_4 C20_4 1.3242 . ?
N19_4 C27_4 1.3819 . ?
C20_4 N21_4 1.3482 . ?
N21_4 C22_4 1.4025 . ?
N21_4 C28_4 1.4762 . ?
C22_4 C23_4 1.3863 . ?
C22_4 C27_4 1.3910 . ?
C23_4 C24_4 1.3818 . ?
C23_4 H23_4 0.9500 . ?
C24_4 C25_4 1.4239 . ?
C24_4 H24_4 0.9500 . ?
C25_4 C26_4 1.3735 . ?
C25_4 H25_4 0.9500 . ?
C26_4 C27_4 1.4089 . ?
C26_4 H26_4 0.9500 . ?
C28_4 C29_4 1.508(7) . ?
C28_4 H28A_4 0.9900 . ?
C28_4 H28B_4 0.9900 . ?
C29_4 H29A_4 0.9800 . ?
C29_4 H29B_4 0.9800 . ?
C29_4 H29C_4 0.9800 . ?
S1_5 O2_5 1.431(3) . ?
S1_5 O1_5 1.436(4) . ?
S1_5 O3_5 1.444(3) . ?
S1_5 C1_5 1.806(5) . ?
C1_5 F1_5 1.324(7) . ?
C1_5 F2_5 1.329(6) . ?
C1_5 F3_5 1.341(6) . ?
S1_6 O1_6 1.4450 . ?
S1_6 O3_6 1.4450 . ?
S1_6 O2_6 1.4451 . ?
S1_6 C1_6 1.8513 . ?
C1_6 F3_6 1.3384 . ?
C1_6 F2_6 1.3384 . ?
C1_6 F1_6 1.3384 . ?

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_3 Rh1 C1_1 116.89(13) . . ?
N1_3 Rh1 N1_2 76.41(11) . . ?
C1_1 Rh1 N1_2 97.55(13) . . ?
N1_3 Rh1 C2_1 97.06(13) . . ?
C1_1 Rh1 C2_1 39.05(14) . . ?
N1_2 Rh1 C2_1 127.66(13) . . ?
N1_3 Rh1 C5_1 156.28(13) . . ?
C1_1 Rh1 C5_1 39.47(14) . . ?
N1_2 Rh1 C5_1 101.51(13) . . ?
C2_1 Rh1 C5_1 65.10(15) . . ?
N1_3 Rh1 C3_1 111.90(14) . . ?
C1_1 Rh1 C3_1 65.18(14) . . ?
N1_2 Rh1 C3_1 162.66(13) . . ?
C2_1 Rh1 C3_1 38.52(14) . . ?
C5_1 Rh1 C3_1 64.53(15) . . ?
N1_3 Rh1 C4_1 148.85(15) . . ?
C1_1 Rh1 C4_1 65.00(14) . . ?
N1_2 Rh1 C4_1 134.69(15) . . ?
C2_1 Rh1 C4_1 64.26(15) . . ?
C5_1 Rh1 C4_1 38.26(15) . . ?
C3_1 Rh1 C4_1 38.15(17) . . ?
N1_3 Rh1 Cl1 89.38(8) . . ?
C1_1 Rh1 Cl1 153.73(11) . . ?
N1_2 Rh1 Cl1 88.33(8) . . ?
C2_1 Rh1 Cl1 143.98(10) . . ?
C5_1 Rh1 Cl1 114.28(11) . . ?
C3_1 Rh1 Cl1 106.51(11) . . ?
C4_1 Rh1 Cl1 92.77(11) . . ?
C2_1 C1_1 C5_1 107.3(3) . . ?
C2_1 C1_1 C6_1 125.5(4) . . ?
C5_1 C1_1 C6_1 127.1(4) . . ?
C2_1 C1_1 Rh1 71.3(2) . . ?
C5_1 C1_1 Rh1 71.2(2) . . ?
C6_1 C1_1 Rh1 125.2(3) . . ?
C3_1 C2_1 C1_1 108.2(3) . . ?
C3_1 C2_1 C7_1 125.6(4) . . ?
C1_1 C2_1 C7_1 126.2(4) . . ?
C3_1 C2_1 Rh1 71.1(2) . . ?
C1_1 C2_1 Rh1 69.6(2) . . ?
C7_1 C2_1 Rh1 125.9(3) . . ?
C4_1 C3_1 C2_1 108.0(3) . . ?
C4_1 C3_1 C8_1 124.0(4) . . ?
C2_1 C3_1 C8_1 127.4(4) . . ?
C4_1 C3_1 Rh1 71.1(2) . . ?
C2_1 C3_1 Rh1 70.3(2) . . ?
C8_1 C3_1 Rh1 131.0(3) . . ?
C3_1 C4_1 C5_1 109.1(3) . . ?
C3_1 C4_1 C9_1 124.9(4) . . ?
C5_1 C4_1 C9_1 126.0(4) . . ?
C3_1 C4_1 Rh1 70.8(2) . . ?
C5_1 C4_1 Rh1 70.5(2) . . ?
C9_1 C4_1 Rh1 126.4(3) . . ?
C4_1 C5_1 C1_1 107.4(3) . . ?
C4_1 C5_1 C10_1 125.3(4) . . ?
C1_1 C5_1 C10_1 127.1(4) . . ?
C4_1 C5_1 Rh1 71.3(2) . . ?
C1_1 C5_1 Rh1 69.3(2) . . ?
C10_1 C5_1 Rh1 129.0(3) . . ?
C1_1 C6_1 H6A_1 109.5 . . ?
C1_1 C6_1 H6B_1 109.5 . . ?
H6A_1 C6_1 H6B_1 109.5 . . ?
C1_1 C6_1 H6C_1 109.5 . . ?
H6A_1 C6_1 H6C_1 109.5 . . ?
H6B_1 C6_1 H6C_1 109.5 . . ?
C2_1 C7_1 H7A_1 109.5 . . ?
C2_1 C7_1 H7B_1 109.5 . . ?
H7A_1 C7_1 H7B_1 109.5 . . ?
C2_1 C7_1 H7C_1 109.5 . . ?
H7A_1 C7_1 H7C_1 109.5 . . ?
H7B_1 C7_1 H7C_1 109.5 . . ?
C3_1 C8_1 H8A_1 109.5 . . ?
C3_1 C8_1 H8B_1 109.5 . . ?
H8A_1 C8_1 H8B_1 109.5 . . ?
C3_1 C8_1 H8C_1 109.5 . . ?
H8A_1 C8_1 H8C_1 109.5 . . ?
H8B_1 C8_1 H8C_1 109.5 . . ?
C4_1 C9_1 H9A_1 109.5 . . ?
C4_1 C9_1 H9B_1 109.5 . . ?
H9A_1 C9_1 H9B_1 109.5 . . ?
C4_1 C9_1 H9C_1 109.5 . . ?
H9A_1 C9_1 H9C_1 109.5 . . ?
H9B_1 C9_1 H9C_1 109.5 . . ?
C5_1 C10_1 H10A_1 109.5 . . ?
C5_1 C10_1 H10B_1 109.5 . . ?
H10A_1 C10_1 H10B_1 109.5 . . ?
C5_1 C10_1 H10C_1 109.5 . . ?
H10A_1 C10_1 H10C_1 109.5 . . ?
H10B_1 C10_1 H10C_1 109.5 . . ?
C6_2 N1_2 C2_2 118.3(3) . . ?
C6_2 N1_2 Rh1 125.3(2) . . ?
C2_2 N1_2 Rh1 115.9(2) . . ?
N1_2 C2_2 C3_2 122.0(3) . . ?
N1_2 C2_2 C2_3 111.8(3) . . ?
C3_2 C2_2 C2_3 126.2(3) . . ?
C2_2 C3_2 C4_2 118.5(3) . . ?
C2_2 C3_2 H3_2 120.8 . . ?
C4_2 C3_2 H3_2 120.8 . . ?
C5_2 C4_2 C3_2 119.3(3) . . ?
C5_2 C4_2 H4_2 120.3 . . ?
C3_2 C4_2 H4_2 120.3 . . ?
C4_2 C5_2 C6_2 118.3(4) . . ?
C4_2 C5_2 H5_2 120.9 . . ?
C6_2 C5_2 H5_2 120.9 . . ?
N1_2 C6_2 C5_2 123.4(3) . . ?
N1_2 C6_2 H6_2 118.3 . . ?
C5_2 C6_2 H6_2 118.3 . . ?
C2_3 N1_3 C9_3 106.3(3) . . ?
C2_3 N1_3 Rh1 115.9(2) . . ?
C9_3 N1_3 Rh1 137.7(2) . . ?
N1_3 C2_3 N3_3 112.3(3) . . ?
N1_3 C2_3 C2_2 118.5(3) . . ?
N3_3 C2_3 C2_2 129.0(3) . . ?
C2_3 N3_3 C4_3 106.8(3) . . ?
C2_3 N3_3 C10_3 129.0(3) . . ?
C4_3 N3_3 C10_3 124.2(3) . . ?
C5_3 C4_3 C9_3 123.5(3) . . ?
C5_3 C4_3 N3_3 130.9(3) . . ?
C9_3 C4_3 N3_3 105.6(3) . . ?
C6_3 C5_3 C4_3 115.9(4) . . ?
C6_3 C5_3 H5_3 122.1 . . ?
C4_3 C5_3 H5_3 122.1 . . ?
C5_3 C6_3 C7_3 122.0(4) . . ?
C5_3 C6_3 H6_3 119.0 . . ?
C7_3 C6_3 H6_3 119.0 . . ?
C8_3 C7_3 C6_3 121.7(3) . . ?
C8_3 C7_3 H7_3 119.2 . . ?
C6_3 C7_3 H7_3 119.2 . . ?
C7_3 C8_3 C9_3 117.0(3) . . ?
C7_3 C8_3 H8_3 121.5 . . ?
C9_3 C8_3 H8_3 121.5 . . ?
N1_3 C9_3 C4_3 109.0(3) . . ?
N1_3 C9_3 C8_3 131.0(3) . . ?
C4_3 C9_3 C8_3 120.0(3) . . ?
N3_3 C10_3 C11_3 111.8(3) . . ?
N3_3 C10_3 H10A_3 109.3 . . ?
C11_3 C10_3 H10A_3 109.3 . . ?
N3_3 C10_3 H10B_3 109.3 . . ?
C11_3 C10_3 H10B_3 109.3 . . ?
H10A_3 C10_3 H10B_3 107.9 . . ?
C10_3 C11_3 H11A_3 109.5 . . ?
C10_3 C11_3 H11B_3 109.5 . . ?
H11A_3 C11_3 H11B_3 109.5 . . ?
C10_3 C11_3 H11C_3 109.5 . . ?
H11A_3 C11_3 H11C_3 109.5 . . ?
H11B_3 C11_3 H11C_3 109.5 . . ?
N19_4 Rh1_4 C3_4 116.2 . . ?
N19_4 Rh1_4 N13_4 76.1 . . ?
C3_4 Rh1_4 N13_4 97.8 . . ?
N19_4 Rh1_4 C7_4 155.6 . . ?
C3_4 Rh1_4 C7_4 39.4 . . ?
N13_4 Rh1_4 C7_4 102.4 . . ?
N19_4 Rh1_4 C4_4 96.2 . . ?
C3_4 Rh1_4 C4_4 39.3 . . ?
N13_4 Rh1_4 C4_4 127.8 . . ?
C7_4 Rh1_4 C4_4 65.0 . . ?
N19_4 Rh1_4 C5_4 111.4 . . ?
C3_4 Rh1_4 C5_4 65.3 . . ?
N13_4 Rh1_4 C5_4 163.1 . . ?
C7_4 Rh1_4 C5_4 64.2 . . ?
C4_4 Rh1_4 C5_4 38.5 . . ?
N19_4 Rh1_4 C6_4 148.3 . . ?
C3_4 Rh1_4 C6_4 65.1 . . ?
N13_4 Rh1_4 C6_4 135.6 . . ?
C7_4 Rh1_4 C6_4 38.2 . . ?
C4_4 Rh1_4 C6_4 64.2 . . ?
C5_4 Rh1_4 C6_4 37.9 . . ?
N19_4 Rh1_4 Cl2_4 89.3 . . ?
C3_4 Rh1_4 Cl2_4 154.5 . . ?
N13_4 Rh1_4 Cl2_4 88.7 . . ?
C7_4 Rh1_4 Cl2_4 115.1 . . ?
C4_4 Rh1_4 Cl2_4 143.4 . . ?
C5_4 Rh1_4 Cl2_4 106.2 . . ?
C6_4 Rh1_4 Cl2_4 93.1 . . ?
C4_4 C3_4 C7_4 106.8 . . ?
C4_4 C3_4 C8_4 125.7 . . ?
C7_4 C3_4 C8_4 127.5 . . ?
C4_4 C3_4 Rh1_4 71.2 . . ?
C7_4 C3_4 Rh1_4 71.1 . . ?
C8_4 C3_4 Rh1_4 125.3 . . ?
C5_4 C4_4 C3_4 107.9 . . ?
C5_4 C4_4 C9_4 126.0 . . ?
C3_4 C4_4 C9_4 126.1 . . ?
C5_4 C4_4 Rh1_4 71.1 . . ?
C3_4 C4_4 Rh1_4 69.5 . . ?
C9_4 C4_4 Rh1_4 126.2 . . ?
C6_4 C5_4 C4_4 108.5 . . ?
C6_4 C5_4 C10_4 124.1 . . ?
C4_4 C5_4 C10_4 126.8 . . ?
C6_4 C5_4 Rh1_4 71.4 . . ?
C4_4 C5_4 Rh1_4 70.3 . . ?
C10_4 C5_4 Rh1_4 130.8 . . ?
C5_4 C6_4 C7_4 108.7 . . ?
C5_4 C6_4 C11_4 124.9 . . ?
C7_4 C6_4 C11_4 126.3 . . ?
C5_4 C6_4 Rh1_4 70.7 . . ?
C7_4 C6_4 Rh1_4 70.2 . . ?
C11_4 C6_4 Rh1_4 126.5 . . ?
C6_4 C7_4 C3_4 108.1 . . ?
C6_4 C7_4 C12_4 125.0 . . ?
C3_4 C7_4 C12_4 126.7 . . ?
C6_4 C7_4 Rh1_4 71.6 . . ?
C3_4 C7_4 Rh1_4 69.5 . . ?
C12_4 C7_4 Rh1_4 128.7 . . ?
C3_4 C8_4 H8A_4 109.5 . . ?
C3_4 C8_4 H8B_4 109.5 . . ?
H8A_4 C8_4 H8B_4 109.5 . . ?
C3_4 C8_4 H8C_4 109.5 . . ?
H8A_4 C8_4 H8C_4 109.5 . . ?
H8B_4 C8_4 H8C_4 109.5 . . ?
C4_4 C9_4 H9A_4 109.5 . . ?
C4_4 C9_4 H9B_4 109.5 . . ?
H9A_4 C9_4 H9B_4 109.5 . . ?
C4_4 C9_4 H9C_4 109.5 . . ?
H9A_4 C9_4 H9C_4 109.5 . . ?
H9B_4 C9_4 H9C_4 109.5 . . ?
C5_4 C10_4 H10A_4 109.5 . . ?
C5_4 C10_4 H10B_4 109.5 . . ?
H10A_4 C10_4 H10B_4 109.5 . . ?
C5_4 C10_4 H10C_4 109.5 . . ?
H10A_4 C10_4 H10C_4 109.5 . . ?
H10B_4 C10_4 H10C_4 109.5 . . ?
C6_4 C11_4 H11A_4 109.5 . . ?
C6_4 C11_4 H11B_4 109.5 . . ?
H11A_4 C11_4 H11B_4 109.5 . . ?
C6_4 C11_4 H11C_4 109.5 . . ?
H11A_4 C11_4 H11C_4 109.5 . . ?
H11B_4 C11_4 H11C_4 109.5 . . ?
C7_4 C12_4 H12A_4 109.5 . . ?
C7_4 C12_4 H12B_4 109.5 . . ?
H12A_4 C12_4 H12B_4 109.5 . . ?
C7_4 C12_4 H12C_4 109.5 . . ?
H12A_4 C12_4 H12C_4 109.5 . . ?
H12B_4 C12_4 H12C_4 109.5 . . ?
C18_4 N13_4 C14_4 118.0 . . ?
C18_4 N13_4 Rh1_4 124.4 . . ?
C14_4 N13_4 Rh1_4 117.1 . . ?
N13_4 C14_4 C15_4 122.9 . . ?
N13_4 C14_4 C20_4 111.6 . . ?
C15_4 C14_4 C20_4 125.5 . . ?
C14_4 C15_4 C16_4 118.1 . . ?
C14_4 C15_4 H15_4 121.0 . . ?
C16_4 C15_4 H15_4 121.0 . . ?
C17_4 C16_4 C15_4 119.2 . . ?
C17_4 C16_4 H16_4 120.4 . . ?
C15_4 C16_4 H16_4 120.4 . . ?
C16_4 C17_4 C18_4 118.6 . . ?
C16_4 C17_4 H17_4 120.7 . . ?
C18_4 C17_4 H17_4 120.7 . . ?
N13_4 C18_4 C17_4 122.9 . . ?
N13_4 C18_4 H18_4 118.5 . . ?
C17_4 C18_4 H18_4 118.5 . . ?
C20_4 N19_4 C27_4 106.1 . . ?
C20_4 N19_4 Rh1_4 115.8 . . ?
C27_4 N19_4 Rh1_4 137.9 . . ?
N19_4 C20_4 N21_4 112.6 . . ?
N19_4 C20_4 C14_4 118.2 . . ?
N21_4 C20_4 C14_4 129.1 . . ?
C20_4 N21_4 C22_4 106.4 . . ?
C20_4 N21_4 C28_4 129.0 . . ?
C22_4 N21_4 C28_4 124.5 . . ?
C23_4 C22_4 C27_4 123.8 . . ?
C23_4 C22_4 N21_4 130.4 . . ?
C27_4 C22_4 N21_4 105.8 . . ?
C24_4 C23_4 C22_4 115.6 . . ?
C24_4 C23_4 H23_4 122.2 . . ?
C22_4 C23_4 H23_4 122.2 . . ?
C23_4 C24_4 C25_4 121.6 . . ?
C23_4 C24_4 H24_4 119.2 . . ?
C25_4 C24_4 H24_4 119.2 . . ?
C26_4 C25_4 C24_4 122.1 . . ?
C26_4 C25_4 H25_4 118.9 . . ?
C24_4 C25_4 H25_4 118.9 . . ?
C25_4 C26_4 C27_4 116.4 . . ?
C25_4 C26_4 H26_4 121.8 . . ?
C27_4 C26_4 H26_4 121.8 . . ?
N19_4 C27_4 C22_4 109.0 . . ?
N19_4 C27_4 C26_4 130.5 . . ?
C22_4 C27_4 C26_4 120.5 . . ?
N21_4 C28_4 C29_4 112.3(6) . . ?
N21_4 C28_4 H28A_4 109.2 . . ?
C29_4 C28_4 H28A_4 109.2 . . ?
N21_4 C28_4 H28B_4 109.2 . . ?
C29_4 C28_4 H28B_4 109.2 . . ?
H28A_4 C28_4 H28B_4 107.9 . . ?
C28_4 C29_4 H29A_4 109.5 . . ?
C28_4 C29_4 H29B_4 109.5 . . ?
H29A_4 C29_4 H29B_4 109.5 . . ?
C28_4 C29_4 H29C_4 109.5 . . ?
H29A_4 C29_4 H29C_4 109.5 . . ?
H29B_4 C29_4 H29C_4 109.5 . . ?
O2_5 S1_5 O1_5 113.8(2) . . ?
O2_5 S1_5 O3_5 115.39(18) . . ?
O1_5 S1_5 O3_5 115.7(2) . . ?
O2_5 S1_5 C1_5 103.5(2) . . ?
O1_5 S1_5 C1_5 103.3(3) . . ?
O3_5 S1_5 C1_5 102.8(2) . . ?
F1_5 C1_5 F2_5 107.1(5) . . ?
F1_5 C1_5 F3_5 108.1(5) . . ?
F2_5 C1_5 F3_5 105.7(4) . . ?
F1_5 C1_5 S1_5 112.7(4) . . ?
F2_5 C1_5 S1_5 112.3(4) . . ?
F3_5 C1_5 S1_5 110.7(4) . . ?
O1_6 S1_6 O3_6 115.5 . . ?
O1_6 S1_6 O2_6 115.5 . . ?
O3_6 S1_6 O2_6 115.5 . . ?
O1_6 S1_6 C1_6 102.4 . . ?
O3_6 S1_6 C1_6 102.4 . . ?
O2_6 S1_6 C1_6 102.4 . . ?
F3_6 C1_6 F2_6 107.0 . . ?
F3_6 C1_6 F1_6 107.0 . . ?
F2_6 C1_6 F1_6 107.0 . . ?
F3_6 C1_6 S1_6 111.9 . . ?
F2_6 C1_6 S1_6 111.9 . . ?
F1_6 C1_6 S1_6 111.9 . . ?

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_1 C1_1 C2_1 C3_1 1.6(4) . . . . ?
C6_1 C1_1 C2_1 C3_1 178.6(3) . . . . ?
Rh1 C1_1 C2_1 C3_1 -61.0(3) . . . . ?
C5_1 C1_1 C2_1 C7_1 -177.2(3) . . . . ?
C6_1 C1_1 C2_1 C7_1 -0.2(6) . . . . ?
Rh1 C1_1 C2_1 C7_1 120.2(4) . . . . ?
C5_1 C1_1 C2_1 Rh1 62.6(2) . . . . ?
C6_1 C1_1 C2_1 Rh1 -120.4(4) . . . . ?
C1_1 C2_1 C3_1 C4_1 -1.4(4) . . . . ?
C7_1 C2_1 C3_1 C4_1 177.5(3) . . . . ?
Rh1 C2_1 C3_1 C4_1 -61.4(3) . . . . ?
C1_1 C2_1 C3_1 C8_1 -172.8(4) . . . . ?
C7_1 C2_1 C3_1 C8_1 6.1(6) . . . . ?
Rh1 C2_1 C3_1 C8_1 127.2(4) . . . . ?
C1_1 C2_1 C3_1 Rh1 60.0(2) . . . . ?
C7_1 C2_1 C3_1 Rh1 -121.1(4) . . . . ?
C2_1 C3_1 C4_1 C5_1 0.6(4) . . . . ?
C8_1 C3_1 C4_1 C5_1 172.4(4) . . . . ?
Rh1 C3_1 C4_1 C5_1 -60.3(3) . . . . ?
C2_1 C3_1 C4_1 C9_1 -177.5(4) . . . . ?
C8_1 C3_1 C4_1 C9_1 -5.7(6) . . . . ?
Rh1 C3_1 C4_1 C9_1 121.6(4) . . . . ?
C2_1 C3_1 C4_1 Rh1 60.9(3) . . . . ?
C8_1 C3_1 C4_1 Rh1 -127.3(4) . . . . ?
C3_1 C4_1 C5_1 C1_1 0.4(4) . . . . ?
C9_1 C4_1 C5_1 C1_1 178.5(4) . . . . ?
Rh1 C4_1 C5_1 C1_1 -60.1(2) . . . . ?
C3_1 C4_1 C5_1 C10_1 -174.4(4) . . . . ?
C9_1 C4_1 C5_1 C10_1 3.7(6) . . . . ?
Rh1 C4_1 C5_1 C10_1 125.0(4) . . . . ?
C3_1 C4_1 C5_1 Rh1 60.5(3) . . . . ?
C9_1 C4_1 C5_1 Rh1 -121.4(4) . . . . ?
C2_1 C1_1 C5_1 C4_1 -1.2(4) . . . . ?
C6_1 C1_1 C5_1 C4_1 -178.2(3) . . . . ?
Rh1 C1_1 C5_1 C4_1 61.4(2) . . . . ?
C2_1 C1_1 C5_1 C10_1 173.5(4) . . . . ?
C6_1 C1_1 C5_1 C10_1 -3.5(6) . . . . ?
Rh1 C1_1 C5_1 C10_1 -123.9(4) . . . . ?
C2_1 C1_1 C5_1 Rh1 -62.6(2) . . . . ?
C6_1 C1_1 C5_1 Rh1 120.4(4) . . . . ?
C6_2 N1_2 C2_2 C3_2 5.1(5) . . . . ?
Rh1 N1_2 C2_2 C3_2 -167.4(3) . . . . ?
C6_2 N1_2 C2_2 C2_3 -174.4(3) . . . . ?
Rh1 N1_2 C2_2 C2_3 13.1(4) . . . . ?
N1_2 C2_2 C3_2 C4_2 -2.3(5) . . . . ?
C2_3 C2_2 C3_2 C4_2 177.2(3) . . . . ?
C2_2 C3_2 C4_2 C5_2 -2.5(6) . . . . ?
C3_2 C4_2 C5_2 C6_2 4.3(6) . . . . ?
C2_2 N1_2 C6_2 C5_2 -3.2(5) . . . . ?
Rh1 N1_2 C6_2 C5_2 168.5(3) . . . . ?
C4_2 C5_2 C6_2 N1_2 -1.5(6) . . . . ?
C9_3 N1_3 C2_3 N3_3 1.3(4) . . . . ?
Rh1 N1_3 C2_3 N3_3 -175.3(2) . . . . ?
C9_3 N1_3 C2_3 C2_2 177.8(3) . . . . ?
Rh1 N1_3 C2_3 C2_2 1.2(4) . . . . ?
N1_2 C2_2 C2_3 N1_3 -9.6(4) . . . . ?
C3_2 C2_2 C2_3 N1_3 170.9(3) . . . . ?
N1_2 C2_2 C2_3 N3_3 166.3(3) . . . . ?
C3_2 C2_2 C2_3 N3_3 -13.2(6) . . . . ?
N1_3 C2_3 N3_3 C4_3 -1.3(4) . . . . ?
C2_2 C2_3 N3_3 C4_3 -177.4(3) . . . . ?
N1_3 C2_3 N3_3 C10_3 176.1(3) . . . . ?
C2_2 C2_3 N3_3 C10_3 0.0(6) . . . . ?
C2_3 N3_3 C4_3 C5_3 179.8(4) . . . . ?
C10_3 N3_3 C4_3 C5_3 2.3(6) . . . . ?
C2_3 N3_3 C4_3 C9_3 0.8(4) . . . . ?
C10_3 N3_3 C4_3 C9_3 -176.7(3) . . . . ?
C9_3 C4_3 C5_3 C6_3 -0.4(5) . . . . ?
N3_3 C4_3 C5_3 C6_3 -179.3(3) . . . . ?
C4_3 C5_3 C6_3 C7_3 -0.1(6) . . . . ?
C5_3 C6_3 C7_3 C8_3 1.2(6) . . . . ?
C6_3 C7_3 C8_3 C9_3 -1.7(5) . . . . ?
C2_3 N1_3 C9_3 C4_3 -0.7(4) . . . . ?
Rh1 N1_3 C9_3 C4_3 174.7(3) . . . . ?
C2_3 N1_3 C9_3 C8_3 -179.6(4) . . . . ?
Rh1 N1_3 C9_3 C8_3 -4.2(6) . . . . ?
C5_3 C4_3 C9_3 N1_3 -179.2(3) . . . . ?
N3_3 C4_3 C9_3 N1_3 -0.1(4) . . . . ?
C5_3 C4_3 C9_3 C8_3 -0.1(5) . . . . ?
N3_3 C4_3 C9_3 C8_3 179.0(3) . . . . ?
C7_3 C8_3 C9_3 N1_3 180.0(3) . . . . ?
C7_3 C8_3 C9_3 C4_3 1.2(5) . . . . ?
C2_3 N3_3 C10_3 C11_3 90.7(4) . . . . ?
C4_3 N3_3 C10_3 C11_3 -92.4(4) . . . . ?
C7_4 C3_4 C4_4 C5_4 -1.6 . . . . ?
C8_4 C3_4 C4_4 C5_4 -178.5 . . . . ?
Rh1_4 C3_4 C4_4 C5_4 61.1 . . . . ?
C7_4 C3_4 C4_4 C9_4 176.9 . . . . ?
C8_4 C3_4 C4_4 C9_4 0.0 . . . . ?
Rh1_4 C3_4 C4_4 C9_4 -120.5 . . . . ?
C7_4 C3_4 C4_4 Rh1_4 -62.6 . . . . ?
C8_4 C3_4 C4_4 Rh1_4 120.5 . . . . ?
C3_4 C4_4 C5_4 C6_4 1.4 . . . . ?
C9_4 C4_4 C5_4 C6_4 -177.0 . . . . ?
Rh1_4 C4_4 C5_4 C6_4 61.5 . . . . ?
C3_4 C4_4 C5_4 C10_4 173.2 . . . . ?
C9_4 C4_4 C5_4 C10_4 -5.3 . . . . ?
Rh1_4 C4_4 C5_4 C10_4 -126.8 . . . . ?
C3_4 C4_4 C5_4 Rh1_4 -60.1 . . . . ?
C9_4 C4_4 C5_4 Rh1_4 121.5 . . . . ?
C4_4 C5_4 C6_4 C7_4 -0.7 . . . . ?
C10_4 C5_4 C6_4 C7_4 -172.7 . . . . ?
Rh1_4 C5_4 C6_4 C7_4 60.1 . . . . ?
C4_4 C5_4 C6_4 C11_4 177.5 . . . . ?
C10_4 C5_4 C6_4 C11_4 5.5 . . . . ?
Rh1_4 C5_4 C6_4 C11_4 -121.7 . . . . ?
C4_4 C5_4 C6_4 Rh1_4 -60.8 . . . . ?
C10_4 C5_4 C6_4 Rh1_4 127.1 . . . . ?
C5_4 C6_4 C7_4 C3_4 -0.3 . . . . ?
C11_4 C6_4 C7_4 C3_4 -178.5 . . . . ?
Rh1_4 C6_4 C7_4 C3_4 60.2 . . . . ?
C5_4 C6_4 C7_4 C12_4 174.7 . . . . ?
C11_4 C6_4 C7_4 C12_4 -3.5 . . . . ?
Rh1_4 C6_4 C7_4 C12_4 -124.9 . . . . ?
C5_4 C6_4 C7_4 Rh1_4 -60.5 . . . . ?
C11_4 C6_4 C7_4 Rh1_4 121.3 . . . . ?
C4_4 C3_4 C7_4 C6_4 1.1 . . . . ?
C8_4 C3_4 C7_4 C6_4 178.0 . . . . ?
Rh1_4 C3_4 C7_4 C6_4 -61.6 . . . . ?
C4_4 C3_4 C7_4 C12_4 -173.7 . . . . ?
C8_4 C3_4 C7_4 C12_4 3.1 . . . . ?
Rh1_4 C3_4 C7_4 C12_4 123.6 . . . . ?
C4_4 C3_4 C7_4 Rh1_4 62.7 . . . . ?
C8_4 C3_4 C7_4 Rh1_4 -120.5 . . . . ?
C18_4 N13_4 C14_4 C15_4 -5.8 . . . . ?
Rh1_4 N13_4 C14_4 C15_4 166.6 . . . . ?
C18_4 N13_4 C14_4 C20_4 174.5 . . . . ?
Rh1_4 N13_4 C14_4 C20_4 -13.1 . . . . ?
N13_4 C14_4 C15_4 C16_4 3.8 . . . . ?
C20_4 C14_4 C15_4 C16_4 -176.5 . . . . ?
C14_4 C15_4 C16_4 C17_4 1.0 . . . . ?
C15_4 C16_4 C17_4 C18_4 -3.5 . . . . ?
C14_4 N13_4 C18_4 C17_4 3.0 . . . . ?
Rh1_4 N13_4 C18_4 C17_4 -168.8 . . . . ?
C16_4 C17_4 C18_4 N13_4 1.6 . . . . ?
C27_4 N19_4 C20_4 N21_4 -1.0 . . . . ?
Rh1_4 N19_4 C20_4 N21_4 175.1 . . . . ?
C27_4 N19_4 C20_4 C14_4 -178.0 . . . . ?
Rh1_4 N19_4 C20_4 C14_4 -1.9 . . . . ?
N13_4 C14_4 C20_4 N19_4 9.9 . . . . ?
C15_4 C14_4 C20_4 N19_4 -169.8 . . . . ?
N13_4 C14_4 C20_4 N21_4 -166.5 . . . . ?
C15_4 C14_4 C20_4 N21_4 13.8 . . . . ?
N19_4 C20_4 N21_4 C22_4 1.2 . . . . ?
C14_4 C20_4 N21_4 C22_4 177.7 . . . . ?
N19_4 C20_4 N21_4 C28_4 -176.4 . . . . ?
C14_4 C20_4 N21_4 C28_4 0.2 . . . . ?
C20_4 N21_4 C22_4 C23_4 -179.3 . . . . ?
C28_4 N21_4 C22_4 C23_4 -1.7 . . . . ?
C20_4 N21_4 C22_4 C27_4 -0.8 . . . . ?
C28_4 N21_4 C22_4 C27_4 176.9 . . . . ?
C27_4 C22_4 C23_4 C24_4 1.0 . . . . ?
N21_4 C22_4 C23_4 C24_4 179.2 . . . . ?
C22_4 C23_4 C24_4 C25_4 -1.1 . . . . ?
C23_4 C24_4 C25_4 C26_4 0.3 . . . . ?
C24_4 C25_4 C26_4 C27_4 0.7 . . . . ?
C20_4 N19_4 C27_4 C22_4 0.5 . . . . ?
Rh1_4 N19_4 C27_4 C22_4 -174.3 . . . . ?
C20_4 N19_4 C27_4 C26_4 179.1 . . . . ?
Rh1_4 N19_4 C27_4 C26_4 4.4 . . . . ?
C23_4 C22_4 C27_4 N19_4 178.9 . . . . ?
N21_4 C22_4 C27_4 N19_4 0.2 . . . . ?
C23_4 C22_4 C27_4 C26_4 0.0 . . . . ?
N21_4 C22_4 C27_4 C26_4 -178.6 . . . . ?
C25_4 C26_4 C27_4 N19_4 -179.4 . . . . ?
C25_4 C26_4 C27_4 C22_4 -0.9 . . . . ?
C20_4 N21_4 C28_4 C29_4 -90.0(15) . . . . ?
C22_4 N21_4 C28_4 C29_4 92.9(15) . . . . ?
O2_5 S1_5 C1_5 F1_5 64.6(4) . . . . ?
O1_5 S1_5 C1_5 F1_5 -176.5(4) . . . . ?
O3_5 S1_5 C1_5 F1_5 -55.8(4) . . . . ?
O2_5 S1_5 C1_5 F2_5 -56.4(5) . . . . ?
O1_5 S1_5 C1_5 F2_5 62.5(5) . . . . ?
O3_5 S1_5 C1_5 F2_5 -176.9(4) . . . . ?
O2_5 S1_5 C1_5 F3_5 -174.3(4) . . . . ?
O1_5 S1_5 C1_5 F3_5 -55.4(4) . . . . ?
O3_5 S1_5 C1_5 F3_5 65.3(4) . . . . ?
O1_6 S1_6 C1_6 F3_6 60.0 . . . . ?
O3_6 S1_6 C1_6 F3_6 180.0 . . . . ?
O2_6 S1_6 C1_6 F3_6 -60.0 . . . . ?
O1_6 S1_6 C1_6 F2_6 -60.0 . . . . ?
O3_6 S1_6 C1_6 F2_6 60.0 . . . . ?
O2_6 S1_6 C1_6 F2_6 180.0 . . . . ?
O1_6 S1_6 C1_6 F1_6 180.0 . . . . ?
O3_6 S1_6 C1_6 F1_6 -60.0 . . . . ?
O2_6 S1_6 C1_6 F1_6 60.0 . . . . ?

_refine_diff_density_max         2.017
_refine_diff_density_min         -0.786
_refine_diff_density_rms         0.089



