# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_fjl287a
_audit_block_doi                 10.5517/ccdc.csd.cc1lw2tc
_database_code_depnum_ccdc_archive 'CCDC 1485793'
_audit_update_record             
;
2016-07-20 deposited with the CCDC.
2016-08-01 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '4(C25 H34 Cl N O4 Rh S), H2 O'
_chemical_formula_sum            'C100 H138 Cl4 N4 O17 Rh4 S4'
_chemical_formula_weight         2349.82

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'

_cell_length_a                   24.5611(16)
_cell_length_b                   8.8388(6)
_cell_length_c                   24.6996(16)
_cell_angle_alpha                90
_cell_angle_beta                 93.7430(10)
_cell_angle_gamma                90
_cell_volume                     5350.6(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5193
_cell_measurement_theta_min      2.213
_cell_measurement_theta_max      22.325

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_F_000             2428
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.461
_exptl_crystal_size_mid          0.129
_exptl_crystal_size_min          0.042
_exptl_absorpt_coefficient_mu    0.849
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.638
_exptl_absorpt_correction_T_max  0.877
_exptl_absorpt_process_details   
;
 SADABS: Area-Detector Absorption Correction. (1996) Bruker-AXS 
 within APEX2 package.

;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX  CCD system'
_diffrn_measurement_method       'narrow ω frames'
_diffrn_detector_area_resol_mean 8.26
_diffrn_reflns_number            49117
_diffrn_reflns_av_unetI/netI     0.1416
_diffrn_reflns_av_R_equivalents  0.0788
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.652
_diffrn_reflns_theta_max         28.270
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.915
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             24271
_reflns_number_gt                17688
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.813
_reflns_Friedel_fraction_max     0.876
_reflns_Friedel_fraction_full    0.988

_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       'SMART in APEX2 v. 2008.4 (Bruker AXS, 2008)'
_computing_cell_refinement       'SAINT+ in APEX2 v. 2008.4 (Bruker AXS, 2008)'
_computing_data_reduction        'SAINT+ in APEX2 v. 2008.4 (Bruker AXS, 2008)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP program, SHELXTL v6.12, Bruker2000'
_computing_publication_material  'XCIF program, PLATON(Spek, 1998)'

_refine_special_details          
;
The sample is formed by twin orange needles. Several crystals were tested
showing non isolated reflections at low angles and complicating their 
indexation. Eventually a needle was selected as the reflection indexation was
judged to be better. 

However, data refinement revealed some anomalous problems. An anisotropic model 
for heavy (Rh,S and Cl) atoms leads to some NPD values. Therefore, only some
of the heavy atoms were anisotropically refined. 

Some residual density peaks were observed in the intermolecular regions. One of them
has been interpreted as a solvent water molecule (whose H atoms have not
been included in the model). Two of them (higher than 3.5 e/A^3) are
too close to oxygens or methyl hydrogen atoms of the molecular periphery. 

A large value of the second parameter of the weighting scheme, together
with a systematically lower observed structure factors compared to calculated ones
are observed. Neither a twin law nor a disorder model have been found. 
Systematic errors in absorption correction for this very anisotropic crystal can
be account for these artefacts. 

This study responds to a tentative analysis of these bad quality crystals
(high anisotropic shape (needles), and a rather broad mosaicity )
trying to determine atom connectivity, specially metal coordination
and its configuration. The rest of molecular parameters should be taken
with great caution
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0733P)²+154.0636P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 5432 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.04(4)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         24271
_refine_ls_number_parameters     605
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1604
_refine_ls_R_factor_gt           0.1240
_refine_ls_wR_factor_ref         0.2907
_refine_ls_wR_factor_gt          0.2680
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_restrained_S_all      1.093
_refine_ls_shift/su_max          0.030
_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 0.48207(7) 0.58724(15) 0.37636(7) 0.0167(4) Uani 1 1 d . . . . .
Cl1 Cl 0.4912(2) 0.8465(6) 0.4041(2) 0.0243(12) Uani 1 1 d . . . . .
S1 S 0.4041(2) 0.6323(5) 0.31659(19) 0.0145(10) Uani 1 1 d . . . . .
N1 N 0.4816(7) 0.924(2) 0.2202(8) 0.021(4) Uiso 1 1 d . . . . .
O1 O 0.5316(7) 0.6276(19) 0.3097(7) 0.029(4) Uiso 1 1 d . . . . .
O2 O 0.5622(9) 0.741(3) 0.2389(10) 0.057(6) Uiso 1 1 d . . . . .
O3 O 0.4096(6) 1.0713(18) 0.2359(6) 0.022(3) Uiso 1 1 d . . . . .
O4 O 0.4636(5) 1.1224(14) 0.1665(5) 0.011(3) Uiso 1 1 d . . . . .
C1 C 0.5241(8) 0.502(2) 0.4509(8) 0.016(4) Uiso 1 1 d . . . . .
C2 C 0.5348(9) 0.405(2) 0.4054(9) 0.022(5) Uiso 1 1 d . . . . .
C3 C 0.4862(11) 0.361(3) 0.3849(11) 0.033(6) Uiso 1 1 d . . . . .
C4 C 0.4424(11) 0.414(3) 0.4167(11) 0.034(6) Uiso 1 1 d . . . . .
C5 C 0.4663(9) 0.504(3) 0.4546(10) 0.026(5) Uiso 1 1 d . . . . .
C6 C 0.5640(9) 0.584(3) 0.4867(10) 0.031(5) Uiso 1 1 d . . . . .
H6A H 0.5460 0.6706 0.5030 0.047 Uiso 1 1 calc R U . . .
H6B H 0.5937 0.6211 0.4655 0.047 Uiso 1 1 calc R U . . .
H6C H 0.5789 0.5168 0.5154 0.047 Uiso 1 1 calc R U . . .
C7 C 0.5906(13) 0.372(4) 0.3837(13) 0.049(8) Uiso 1 1 d . . . . .
H7A H 0.6005 0.2663 0.3912 0.074 Uiso 1 1 calc R U . . .
H7B H 0.6181 0.4387 0.4017 0.074 Uiso 1 1 calc R U . . .
H7C H 0.5890 0.3900 0.3445 0.074 Uiso 1 1 calc R U . . .
C8 C 0.4798(16) 0.238(4) 0.3379(15) 0.065(10) Uiso 1 1 d . . . . .
H8A H 0.4959 0.2768 0.3054 0.097 Uiso 1 1 calc R U . . .
H8B H 0.4410 0.2167 0.3296 0.097 Uiso 1 1 calc R U . . .
H8C H 0.4986 0.1448 0.3499 0.097 Uiso 1 1 calc R U . . .
C9 C 0.3835(14) 0.366(4) 0.4061(14) 0.057(9) Uiso 1 1 d . . . . .
H9A H 0.3782 0.2661 0.4218 0.086 Uiso 1 1 calc R U . . .
H9B H 0.3745 0.3629 0.3669 0.086 Uiso 1 1 calc R U . . .
H9C H 0.3597 0.4396 0.4228 0.086 Uiso 1 1 calc R U . . .
C10 C 0.4390(10) 0.596(3) 0.4984(10) 0.029(5) Uiso 1 1 d . . . . .
H10A H 0.3994 0.5968 0.4906 0.044 Uiso 1 1 calc R U . . .
H10B H 0.4527 0.7006 0.4983 0.044 Uiso 1 1 calc R U . . .
H10C H 0.4477 0.5509 0.5341 0.044 Uiso 1 1 calc R U . . .
C11 C 0.5261(11) 0.727(3) 0.2722(11) 0.033(6) Uiso 1 1 d . . . . .
C12 C 0.4764(8) 0.824(2) 0.2648(9) 0.018(4) Uiso 1 1 d . . . . .
H12 H 0.4728 0.8849 0.2985 0.022 Uiso 1 1 calc R U . . .
C13 C 0.4265(8) 0.723(2) 0.2560(9) 0.017(4) Uiso 1 1 d . . . . .
H13A H 0.4345 0.6439 0.2294 0.020 Uiso 1 1 calc R U . . .
H13B H 0.3960 0.7851 0.2398 0.020 Uiso 1 1 calc R U . . .
C14 C 0.3654(9) 0.787(2) 0.3449(9) 0.023(5) Uiso 1 1 d . . . . .
H14A H 0.3607 0.7672 0.3838 0.027 Uiso 1 1 calc R U . . .
H14B H 0.3856 0.8830 0.3419 0.027 Uiso 1 1 calc R U . . .
C15 C 0.3082(8) 0.800(2) 0.3132(8) 0.014(4) Uiso 1 1 d . . . . .
C16 C 0.2672(10) 0.695(3) 0.3251(10) 0.026(5) Uiso 1 1 d . . . . .
H16 H 0.2740 0.6178 0.3514 0.031 Uiso 1 1 calc R U . . .
C17 C 0.2165(11) 0.710(3) 0.2970(11) 0.031(6) Uiso 1 1 d . . . . .
H17 H 0.1880 0.6422 0.3046 0.037 Uiso 1 1 calc R U . . .
C18 C 0.2067(11) 0.820(3) 0.2589(11) 0.036(6) Uiso 1 1 d . . . . .
H18 H 0.1719 0.8252 0.2397 0.044 Uiso 1 1 calc R U . . .
C19 C 0.2455(11) 0.921(3) 0.2480(11) 0.035(6) Uiso 1 1 d . . . . .
H19 H 0.2376 0.9989 0.2222 0.043 Uiso 1 1 calc R U . . .
C20 C 0.2971(9) 0.912(2) 0.2743(9) 0.020(4) Uiso 1 1 d . . . . .
H20 H 0.3247 0.9812 0.2658 0.024 Uiso 1 1 calc R U . . .
C21 C 0.4491(7) 1.041(2) 0.2117(7) 0.015(4) Uiso 1 1 d . . . . .
C22 C 0.4260(7) 1.237(2) 0.1415(8) 0.009(3) Uiso 1 1 d . . . . .
C23 C 0.3727(9) 1.165(3) 0.1219(9) 0.023(5) Uiso 1 1 d . . . . .
H23A H 0.3794 1.0625 0.1091 0.034 Uiso 1 1 calc R U . . .
H23B H 0.3556 1.2255 0.0921 0.034 Uiso 1 1 calc R U . . .
H23C H 0.3483 1.1614 0.1518 0.034 Uiso 1 1 calc R U . . .
C24 C 0.4588(9) 1.288(2) 0.0951(9) 0.022(5) Uiso 1 1 d . . . . .
H24A H 0.4949 1.3226 0.1094 0.033 Uiso 1 1 calc R U . . .
H24B H 0.4398 1.3717 0.0757 0.033 Uiso 1 1 calc R U . . .
H24C H 0.4630 1.2037 0.0700 0.033 Uiso 1 1 calc R U . . .
C25 C 0.4189(9) 1.366(2) 0.1809(9) 0.021(4) Uiso 1 1 d . . . . .
H25A H 0.3974 1.3315 0.2106 0.031 Uiso 1 1 calc R U . . .
H25B H 0.3999 1.4503 0.1620 0.031 Uiso 1 1 calc R U . . .
H25C H 0.4548 1.4006 0.1957 0.031 Uiso 1 1 calc R U . . .
Rh31 Rh 0.75107(6) 0.05506(18) 0.39228(5) 0.0148(3) Uani 1 1 d . . . . .
Cl31 Cl 0.7340(3) 0.3142(7) 0.3688(3) 0.0321(14) Uiso 1 1 d . . . . .
S31 S 0.8360(2) 0.1145(5) 0.4388(2) 0.0203(11) Uani 1 1 d . . . . .
N31 N 0.7676(9) 0.367(2) 0.5527(9) 0.033(5) Uiso 1 1 d . . . . .
O31 O 0.7144(7) 0.072(2) 0.4662(7) 0.035(4) Uiso 1 1 d . . . . .
O32 O 0.6942(9) 0.163(2) 0.5439(9) 0.052(6) Uiso 1 1 d . . . . .
O33 O 0.8307(7) 0.548(2) 0.5333(7) 0.040(4) Uiso 1 1 d . . . . .
O34 O 0.7731(7) 0.576(2) 0.5991(7) 0.042(4) Uiso 1 1 d . . . . .
C31 C 0.7885(9) -0.121(3) 0.3479(10) 0.024(5) Uiso 1 1 d . . . . .
C32 C 0.7524(14) -0.178(4) 0.3847(14) 0.050(8) Uiso 1 1 d . . . . .
C33 C 0.6969(11) -0.133(3) 0.3663(11) 0.032(6) Uiso 1 1 d . . . . .
C34 C 0.7014(9) -0.029(2) 0.3229(9) 0.021(4) Uiso 1 1 d . . . . .
C35 C 0.7577(8) -0.022(2) 0.3122(8) 0.015(4) Uiso 1 1 d . . . . .
C36 C 0.8483(17) -0.156(5) 0.3496(18) 0.083(13) Uiso 1 1 d . . . . .
H36A H 0.8662 -0.0857 0.3256 0.124 Uiso 1 1 calc R U . . .
H36B H 0.8536 -0.2598 0.3374 0.124 Uiso 1 1 calc R U . . .
H36C H 0.8642 -0.1441 0.3868 0.124 Uiso 1 1 calc R U . . .
C37 C 0.7567(19) -0.300(5) 0.4297(19) 0.090(14) Uiso 1 1 d . . . . .
H37A H 0.7883 -0.2784 0.4548 0.135 Uiso 1 1 calc R U . . .
H37B H 0.7612 -0.3996 0.4132 0.135 Uiso 1 1 calc R U . . .
H37C H 0.7234 -0.2992 0.4495 0.135 Uiso 1 1 calc R U . . .
C38 C 0.6435(17) -0.166(5) 0.3903(17) 0.079(12) Uiso 1 1 d . . . . .
H38A H 0.6134 -0.1332 0.3650 0.118 Uiso 1 1 calc R U . . .
H38B H 0.6418 -0.1113 0.4246 0.118 Uiso 1 1 calc R U . . .
H38C H 0.6404 -0.2749 0.3968 0.118 Uiso 1 1 calc R U . . .
C39 C 0.6578(11) 0.047(4) 0.2901(11) 0.048(7) Uiso 1 1 d . . . . .
H39A H 0.6581 0.1551 0.2985 0.073 Uiso 1 1 calc R U . . .
H39B H 0.6225 0.0033 0.2981 0.073 Uiso 1 1 calc R U . . .
H39C H 0.6636 0.0324 0.2515 0.073 Uiso 1 1 calc R U . . .
C40 C 0.7813(12) 0.061(4) 0.2667(11) 0.051(7) Uiso 1 1 d . . . . .
H40A H 0.7533 0.1253 0.2485 0.076 Uiso 1 1 calc R U . . .
H40B H 0.7944 -0.0121 0.2406 0.076 Uiso 1 1 calc R U . . .
H40C H 0.8118 0.1238 0.2810 0.076 Uiso 1 1 calc R U . . .
C41 C 0.7195(11) 0.165(3) 0.5033(12) 0.035(6) Uiso 1 1 d . . . . .
C42 C 0.7682(10) 0.278(3) 0.5033(10) 0.028(5) Uiso 1 1 d . . . . .
H42 H 0.7639 0.3459 0.4709 0.034 Uiso 1 1 calc R U . . .
C43 C 0.8232(10) 0.194(3) 0.5041(11) 0.029(5) Uiso 1 1 d . . . . .
H43A H 0.8234 0.1115 0.5313 0.035 Uiso 1 1 calc R U . . .
H43B H 0.8530 0.2649 0.5153 0.035 Uiso 1 1 calc R U . . .
C44 C 0.8685(9) 0.274(2) 0.4068(9) 0.020(4) Uiso 1 1 d . . . . .
H44A H 0.8672 0.2560 0.3672 0.024 Uiso 1 1 calc R U . . .
H44B H 0.8469 0.3664 0.4129 0.024 Uiso 1 1 calc R U . . .
C45 C 0.9251(11) 0.302(3) 0.4261(11) 0.037(6) Uiso 1 1 d . . . . .
C46 C 0.9656(16) 0.195(4) 0.4080(16) 0.066(10) Uiso 1 1 d . . . . .
H46 H 0.9546 0.1152 0.3841 0.079 Uiso 1 1 calc R U . . .
C47 C 1.020(2) 0.212(6) 0.426(2) 0.095(15) Uiso 1 1 d . . . . .
H47 H 1.0483 0.1484 0.4133 0.114 Uiso 1 1 calc R U . . .
C48 C 1.031(2) 0.328(6) 0.464(2) 0.101(16) Uiso 1 1 d . . . . .
H48 H 1.0674 0.3364 0.4800 0.121 Uiso 1 1 calc R U . . .
C49 C 0.994(2) 0.425(6) 0.478(2) 0.092(14) Uiso 1 1 d . . . . .
H49 H 1.0048 0.5087 0.5004 0.111 Uiso 1 1 calc R U . . .
C50 C 0.9404(15) 0.407(4) 0.4599(14) 0.057(9) Uiso 1 1 d . . . . .
H50 H 0.9138 0.4739 0.4728 0.068 Uiso 1 1 calc R U . . .
C51 C 0.7931(11) 0.500(3) 0.5592(11) 0.037(6) Uiso 1 1 d . . . . .
C52 C 0.7964(11) 0.721(3) 0.6212(12) 0.037(6) Uiso 1 1 d . . . . .
C53 C 0.8006(15) 0.840(4) 0.5794(14) 0.060(9) Uiso 1 1 d . . . . .
H53A H 0.8303 0.8145 0.5563 0.089 Uiso 1 1 calc R U . . .
H53B H 0.8082 0.9373 0.5971 0.089 Uiso 1 1 calc R U . . .
H53C H 0.7662 0.8458 0.5571 0.089 Uiso 1 1 calc R U . . .
C54 C 0.7617(12) 0.768(3) 0.6644(12) 0.041(7) Uiso 1 1 d . . . . .
H54A H 0.7240 0.7791 0.6495 0.062 Uiso 1 1 calc R U . . .
H54B H 0.7748 0.8647 0.6795 0.062 Uiso 1 1 calc R U . . .
H54C H 0.7632 0.6911 0.6931 0.062 Uiso 1 1 calc R U . . .
C55 C 0.8525(15) 0.678(4) 0.6461(15) 0.062(9) Uiso 1 1 d . . . . .
H55A H 0.8485 0.6077 0.6763 0.093 Uiso 1 1 calc R U . . .
H55B H 0.8716 0.7690 0.6594 0.093 Uiso 1 1 calc R U . . .
H55C H 0.8734 0.6289 0.6186 0.093 Uiso 1 1 calc R U . . .
Rh61 Rh 0.70533(5) 0.55332(16) 0.14762(5) 0.0078(3) Uiso 1 1 d . . . . .
Cl61 Cl 0.7197(2) 0.8140(5) 0.1726(2) 0.0153(9) Uiso 1 1 d . . . . .
S61 S 0.63021(18) 0.6173(5) 0.08631(18) 0.0087(8) Uiso 1 1 d . . . . .
O61 O 0.7577(5) 0.5760(15) 0.0842(5) 0.014(3) Uiso 1 1 d . . . . .
O62 O 0.7983(6) 0.6711(16) 0.0151(6) 0.019(3) Uiso 1 1 d . . . . .
O63 O 0.6662(5) 1.0604(17) -0.0091(5) 0.019(3) Uiso 1 1 d . . . . .
O64 O 0.7429(5) 1.0699(16) -0.0569(5) 0.018(3) Uiso 1 1 d . . . . .
N61 N 0.7235(7) 0.859(2) -0.0151(7) 0.019(4) Uiso 1 1 d . . . . .
C61 C 0.6968(9) 0.489(2) 0.2317(9) 0.020(4) Uiso 1 1 d . . . . .
C62 C 0.6593(7) 0.400(2) 0.1961(8) 0.010(4) Uiso 1 1 d . . . . .
C63 C 0.6910(8) 0.313(2) 0.1577(9) 0.017(4) Uiso 1 1 d . . . . .
C64 C 0.7468(8) 0.344(2) 0.1708(8) 0.015(4) Uiso 1 1 d . . . . .
C65 C 0.7508(7) 0.449(2) 0.2151(7) 0.009(3) Uiso 1 1 d . . . . .
C66 C 0.6829(9) 0.584(3) 0.2758(9) 0.030(5) Uiso 1 1 d . . . . .
H66A H 0.6812 0.5227 0.3088 0.045 Uiso 1 1 calc R U . . .
H66B H 0.6473 0.6311 0.2670 0.045 Uiso 1 1 calc R U . . .
H66C H 0.7107 0.6628 0.2819 0.045 Uiso 1 1 calc R U . . .
C67 C 0.5983(10) 0.398(3) 0.2003(10) 0.028(5) Uiso 1 1 d . . . . .
H67A H 0.5800 0.4018 0.1639 0.042 Uiso 1 1 calc R U . . .
H67B H 0.5874 0.4853 0.2214 0.042 Uiso 1 1 calc R U . . .
H67C H 0.5879 0.3044 0.2185 0.042 Uiso 1 1 calc R U . . .
C68 C 0.6678(13) 0.208(3) 0.1179(13) 0.047(7) Uiso 1 1 d . . . . .
H68A H 0.6790 0.2359 0.0819 0.070 Uiso 1 1 calc R U . . .
H68B H 0.6279 0.2105 0.1179 0.070 Uiso 1 1 calc R U . . .
H68C H 0.6807 0.1052 0.1269 0.070 Uiso 1 1 calc R U . . .
C69 C 0.7918(12) 0.282(3) 0.1439(13) 0.047(7) Uiso 1 1 d . . . . .
H69A H 0.8021 0.1840 0.1601 0.070 Uiso 1 1 calc R U . . .
H69B H 0.8229 0.3515 0.1481 0.070 Uiso 1 1 calc R U . . .
H69C H 0.7812 0.2686 0.1053 0.070 Uiso 1 1 calc R U . . .
C70 C 0.8026(10) 0.510(3) 0.2421(10) 0.035(6) Uiso 1 1 d . . . . .
H70A H 0.8123 0.4521 0.2751 0.053 Uiso 1 1 calc R U . . .
H70B H 0.7973 0.6168 0.2516 0.053 Uiso 1 1 calc R U . . .
H70C H 0.8319 0.5024 0.2172 0.053 Uiso 1 1 calc R U . . .
C71 C 0.7592(7) 0.6638(19) 0.0454(7) 0.007(3) Uiso 1 1 d . . . . .
C72 C 0.7119(8) 0.773(2) 0.0332(8) 0.013(4) Uiso 1 1 d . . . . .
H72 H 0.7101 0.8446 0.0644 0.015 Uiso 1 1 calc R U . . .
C73 C 0.6569(8) 0.690(2) 0.0253(8) 0.011(4) Uiso 1 1 d . . . . .
H73A H 0.6612 0.6043 0.0000 0.014 Uiso 1 1 calc R U . . .
H73B H 0.6298 0.7600 0.0078 0.014 Uiso 1 1 calc R U . . .
C74 C 0.5982(8) 0.787(2) 0.1112(8) 0.014(4) Uiso 1 1 d . . . . .
H74A H 0.5943 0.7782 0.1507 0.017 Uiso 1 1 calc R U . . .
H74B H 0.6214 0.8763 0.1049 0.017 Uiso 1 1 calc R U . . .
C75 C 0.5431(7) 0.8090(19) 0.0826(7) 0.006(3) Uiso 1 1 d . . . . .
C76 C 0.4998(8) 0.714(2) 0.0929(9) 0.017(4) Uiso 1 1 d . . . . .
H76 H 0.5044 0.6402 0.1208 0.020 Uiso 1 1 calc R U . . .
C77 C 0.4496(10) 0.725(3) 0.0629(10) 0.028(5) Uiso 1 1 d . . . . .
H77 H 0.4208 0.6574 0.0697 0.033 Uiso 1 1 calc R U . . .
C78 C 0.4419(9) 0.833(3) 0.0240(9) 0.024(5) Uiso 1 1 d . . . . .
H78 H 0.4080 0.8400 0.0034 0.029 Uiso 1 1 calc R U . . .
C79 C 0.4836(9) 0.933(3) 0.0144(10) 0.025(5) Uiso 1 1 d . . . . .
H79 H 0.4781 1.0106 -0.0121 0.030 Uiso 1 1 calc R U . . .
C80 C 0.5352(8) 0.919(2) 0.0448(8) 0.016(4) Uiso 1 1 d . . . . .
H80 H 0.5638 0.9879 0.0384 0.019 Uiso 1 1 calc R U . . .
C81 C 0.7063(7) 1.0016(19) -0.0251(7) 0.010(4) Uiso 1 1 d . . . . .
C82 C 0.7362(9) 1.223(2) -0.0789(9) 0.017(4) Uiso 1 1 d . . . . .
C83 C 0.7917(10) 1.251(3) -0.1028(10) 0.030(5) Uiso 1 1 d . . . . .
H83A H 0.8209 1.2445 -0.0739 0.045 Uiso 1 1 calc R U . . .
H83B H 0.7919 1.3522 -0.1191 0.045 Uiso 1 1 calc R U . . .
H83C H 0.7977 1.1750 -0.1306 0.045 Uiso 1 1 calc R U . . .
C84 C 0.6903(11) 1.214(3) -0.1233(11) 0.037(6) Uiso 1 1 d . . . . .
H84A H 0.6966 1.1276 -0.1470 0.056 Uiso 1 1 calc R U . . .
H84B H 0.6895 1.3074 -0.1446 0.056 Uiso 1 1 calc R U . . .
H84C H 0.6554 1.2008 -0.1068 0.056 Uiso 1 1 calc R U . . .
C85 C 0.7256(11) 1.335(3) -0.0354(11) 0.033(6) Uiso 1 1 d . . . . .
H85A H 0.6892 1.3170 -0.0224 0.049 Uiso 1 1 calc R U . . .
H85B H 0.7273 1.4376 -0.0501 0.049 Uiso 1 1 calc R U . . .
H85C H 0.7531 1.3235 -0.0052 0.049 Uiso 1 1 calc R U . . .
Rh91 Rh 0.96026(7) 0.03213(19) 0.13225(8) 0.0259(4) Uani 1 1 d . . . . .
Cl91 Cl 0.9387(3) 0.2911(7) 0.1073(4) 0.048(2) Uani 1 1 d . . . . .
S91 S 1.0473(2) 0.1008(6) 0.1714(3) 0.0249(12) Uani 1 1 d . . . . .
O91 O 0.9284(8) 0.063(3) 0.2089(8) 0.048(5) Uiso 1 1 d . . . . .
O92 O 0.9143(13) 0.155(4) 0.2905(13) 0.093(9) Uiso 1 1 d . . . . .
O93 O 1.0534(7) 0.529(2) 0.2591(7) 0.042(4) Uiso 1 1 d . . . . .
O94 O 1.0039(9) 0.580(3) 0.3327(8) 0.057(6) Uiso 1 1 d . . . . .
N91 N 0.9867(13) 0.370(4) 0.2889(13) 0.066(8) Uiso 1 1 d . . . . .
C91 C 0.9678(11) -0.064(3) 0.0530(11) 0.037(6) Uiso 1 1 d . . . . .
C92 C 0.9938(11) -0.165(3) 0.0942(11) 0.035(6) Uiso 1 1 d . . . . .
C93 C 0.9559(14) -0.214(4) 0.1276(15) 0.055(9) Uiso 1 1 d . . . . .
C94 C 0.9021(11) -0.151(3) 0.1115(11) 0.034(6) Uiso 1 1 d . . . . .
C95 C 0.9092(11) -0.061(3) 0.0625(11) 0.033(6) Uiso 1 1 d . . . . .
C96 C 0.9967(17) 0.000(5) 0.0070(16) 0.077(12) Uiso 1 1 d . . . . .
H96A H 0.9832 0.1024 -0.0011 0.115 Uiso 1 1 calc R U . . .
H96B H 0.9899 -0.0644 -0.0250 0.115 Uiso 1 1 calc R U . . .
H96C H 1.0360 0.0036 0.0169 0.115 Uiso 1 1 calc R U . . .
C97 C 1.0528(13) -0.210(4) 0.1015(14) 0.051(8) Uiso 1 1 d . . . . .
H97A H 1.0580 -0.3076 0.0840 0.076 Uiso 1 1 calc R U . . .
H97B H 1.0635 -0.2179 0.1403 0.076 Uiso 1 1 calc R U . . .
H97C H 1.0753 -0.1330 0.0851 0.076 Uiso 1 1 calc R U . . .
C98 C 0.9582(19) -0.312(5) 0.1751(18) 0.086(13) Uiso 1 1 d . . . . .
H98A H 0.9380 -0.2656 0.2037 0.128 Uiso 1 1 calc R U . . .
H98B H 0.9963 -0.3271 0.1883 0.128 Uiso 1 1 calc R U . . .
H98C H 0.9418 -0.4105 0.1653 0.128 Uiso 1 1 calc R U . . .
C99 C 0.8465(13) -0.180(4) 0.1429(14) 0.054(8) Uiso 1 1 d . . . . .
H99A H 0.8331 -0.2824 0.1352 0.081 Uiso 1 1 calc R U . . .
H99B H 0.8186 -0.1062 0.1302 0.081 Uiso 1 1 calc R U . . .
H99C H 0.8544 -0.1675 0.1820 0.081 Uiso 1 1 calc R U . . .
C100 C 0.8683(13) 0.024(4) 0.0259(13) 0.056(8) Uiso 1 1 d . . . . .
H10D H 0.8862 0.1111 0.0099 0.084 Uiso 1 1 calc R U . . .
H10E H 0.8385 0.0602 0.0470 0.084 Uiso 1 1 calc R U . . .
H10F H 0.8536 -0.0429 -0.0031 0.084 Uiso 1 1 calc R U . . .
C101 C 0.9417(17) 0.159(5) 0.2471(18) 0.070(11) Uiso 1 1 d . . . . .
C102 C 0.9847(12) 0.271(3) 0.2383(12) 0.042(7) Uiso 1 1 d . . . . .
H102 H 0.9764 0.3316 0.2045 0.050 Uiso 1 1 calc R U . . .
C103 C 1.0368(11) 0.183(3) 0.2359(11) 0.035(6) Uiso 1 1 d . . . . .
H10G H 1.0369 0.1008 0.2633 0.042 Uiso 1 1 calc R U . . .
H10H H 1.0678 0.2505 0.2462 0.042 Uiso 1 1 calc R U . . .
C104 C 1.0705(10) 0.267(3) 0.1361(10) 0.027(5) Uiso 1 1 d . . . . .
H10I H 1.0611 0.2569 0.0967 0.033 Uiso 1 1 calc R U . . .
H10J H 1.0520 0.3584 0.1492 0.033 Uiso 1 1 calc R U . . .
C105 C 1.1324(8) 0.284(2) 0.1463(9) 0.017(4) Uiso 1 1 d . . . . .
C106 C 1.1687(9) 0.194(2) 0.1197(9) 0.017(4) Uiso 1 1 d . . . . .
H106 H 1.1554 0.1204 0.0939 0.021 Uiso 1 1 calc R U . . .
C107 C 1.2260(9) 0.212(2) 0.1316(9) 0.018(4) Uiso 1 1 d . . . . .
H107 H 1.2509 0.1523 0.1127 0.021 Uiso 1 1 calc R U . . .
C108 C 1.2452(9) 0.311(2) 0.1690(9) 0.019(4) Uiso 1 1 d . . . . .
H108 H 1.2834 0.3170 0.1777 0.023 Uiso 1 1 calc R U . . .
C109 C 1.2102(9) 0.407(2) 0.1957(9) 0.019(4) Uiso 1 1 d . . . . .
H109 H 1.2242 0.4819 0.2204 0.023 Uiso 1 1 calc R U . . .
C110 C 1.1522(10) 0.388(3) 0.1845(10) 0.026(5) Uiso 1 1 d . . . . .
H110 H 1.1275 0.4469 0.2036 0.032 Uiso 1 1 calc R U . . .
C111 C 1.0173(13) 0.503(4) 0.2862(13) 0.052(8) Uiso 1 1 d . . . . .
C112 C 1.0342(12) 0.718(3) 0.3481(13) 0.042(7) Uiso 1 1 d . . . . .
C113 C 1.0047(15) 0.771(4) 0.3969(15) 0.062(9) Uiso 1 1 d . . . . .
H11A H 1.0251 0.8548 0.4148 0.093 Uiso 1 1 calc R U . . .
H11B H 1.0020 0.6874 0.4225 0.093 Uiso 1 1 calc R U . . .
H11C H 0.9680 0.8062 0.3849 0.093 Uiso 1 1 calc R U . . .
C114 C 1.0388(18) 0.825(5) 0.3062(18) 0.083(13) Uiso 1 1 d . . . . .
H11D H 1.0520 0.7746 0.2743 0.124 Uiso 1 1 calc R U . . .
H11E H 1.0645 0.9045 0.3185 0.124 Uiso 1 1 calc R U . . .
H11F H 1.0029 0.8700 0.2968 0.124 Uiso 1 1 calc R U . . .
C115 C 1.0930(14) 0.663(4) 0.3687(15) 0.062(9) Uiso 1 1 d . . . . .
H11G H 1.0998 0.5629 0.3539 0.093 Uiso 1 1 calc R U . . .
H11H H 1.0955 0.6586 0.4084 0.093 Uiso 1 1 calc R U . . .
H11I H 1.1203 0.7348 0.3566 0.093 Uiso 1 1 calc R U . . .
O90 O 0.1290(10) 0.945(3) 0.9976(10) 0.065(7) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 C3 2.01(3) . ?
Rh1 C4 2.10(3) . ?
Rh1 C5 2.13(2) . ?
Rh1 O1 2.140(16) . ?
Rh1 C2 2.16(2) . ?
Rh1 C1 2.19(2) . ?
Rh1 S1 2.375(5) . ?
Rh1 Cl1 2.398(5) . ?
S1 C13 1.82(2) . ?
S1 C14 1.83(2) . ?
N1 C21 1.31(3) . ?
N1 C12 1.43(3) . ?
O1 C11 1.28(3) . ?
O2 C11 1.25(3) . ?
O3 C21 1.20(2) . ?
O4 C21 1.39(2) . ?
O4 C22 1.48(2) . ?
C1 C5 1.43(3) . ?
C1 C2 1.45(3) . ?
C1 C6 1.47(3) . ?
C2 C3 1.32(3) . ?
C2 C7 1.53(4) . ?
C3 C4 1.45(4) . ?
C3 C8 1.59(4) . ?
C4 C5 1.33(3) . ?
C4 C9 1.51(4) . ?
C5 C10 1.55(3) . ?
C11 C12 1.49(3) . ?
C12 C13 1.52(3) . ?
C14 C15 1.57(3) . ?
C15 C20 1.39(3) . ?
C15 C16 1.41(3) . ?
C16 C17 1.39(4) . ?
C17 C18 1.36(4) . ?
C18 C19 1.35(4) . ?
C19 C20 1.39(3) . ?
C22 C23 1.51(3) . ?
C22 C24 1.51(3) . ?
C22 C25 1.52(3) . ?
Rh31 C32 2.07(3) . ?
Rh31 O31 2.093(16) . ?
Rh31 C35 2.11(2) . ?
Rh31 C31 2.14(2) . ?
Rh31 C34 2.17(2) . ?
Rh31 C33 2.20(3) . ?
Rh31 S31 2.373(6) . ?
Rh31 Cl31 2.393(7) . ?
S31 C43 1.80(3) . ?
S31 C44 1.83(2) . ?
N31 C51 1.34(3) . ?
N31 C42 1.45(3) . ?
O31 C41 1.23(3) . ?
O32 C41 1.22(3) . ?
O33 C51 1.23(3) . ?
O34 C51 1.32(3) . ?
O34 C52 1.49(3) . ?
C31 C32 1.40(4) . ?
C31 C35 1.43(3) . ?
C31 C36 1.50(5) . ?
C32 C33 1.46(4) . ?
C32 C37 1.55(5) . ?
C33 C34 1.42(3) . ?
C33 C38 1.50(5) . ?
C34 C35 1.42(3) . ?
C34 C39 1.46(4) . ?
C35 C40 1.49(3) . ?
C41 C42 1.56(4) . ?
C42 C43 1.54(3) . ?
C44 C45 1.46(3) . ?
C45 C50 1.29(4) . ?
C45 C46 1.46(4) . ?
C46 C47 1.40(6) . ?
C47 C48 1.40(7) . ?
C48 C49 1.32(6) . ?
C49 C50 1.38(6) . ?
C52 C54 1.47(4) . ?
C52 C53 1.48(4) . ?
C52 C55 1.52(4) . ?
Rh61 O61 2.101(12) . ?
Rh61 C65 2.153(18) . ?
Rh61 C64 2.17(2) . ?
Rh61 C63 2.17(2) . ?
Rh61 C62 2.174(18) . ?
Rh61 C61 2.18(2) . ?
Rh61 S61 2.378(5) . ?
Rh61 Cl61 2.405(5) . ?
S61 C73 1.801(19) . ?
S61 C74 1.822(19) . ?
O61 C71 1.24(2) . ?
O62 C71 1.26(2) . ?
O63 C81 1.20(2) . ?
O64 C81 1.37(2) . ?
O64 C82 1.46(2) . ?
N61 C81 1.35(2) . ?
N61 C72 1.46(2) . ?
C61 C66 1.43(3) . ?
C61 C65 1.46(3) . ?
C61 C62 1.46(3) . ?
C62 C63 1.48(3) . ?
C62 C67 1.51(3) . ?
C63 C64 1.41(3) . ?
C63 C68 1.44(4) . ?
C64 C65 1.43(3) . ?
C64 C69 1.43(3) . ?
C65 C70 1.50(3) . ?
C71 C72 1.53(2) . ?
C72 C73 1.54(3) . ?
C74 C75 1.50(3) . ?
C75 C80 1.36(3) . ?
C75 C76 1.39(3) . ?
C76 C77 1.40(3) . ?
C77 C78 1.36(3) . ?
C78 C79 1.38(3) . ?
C79 C80 1.43(3) . ?
C82 C85 1.50(3) . ?
C82 C84 1.52(3) . ?
C82 C83 1.54(3) . ?
Rh91 O91 2.112(18) . ?
Rh91 C91 2.15(3) . ?
Rh91 C92 2.17(3) . ?
Rh91 C93 2.18(4) . ?
Rh91 C94 2.20(3) . ?
Rh91 C95 2.22(3) . ?
Rh91 S91 2.368(6) . ?
Rh91 Cl91 2.420(7) . ?
S91 C103 1.79(3) . ?
S91 C104 1.82(2) . ?
O91 C101 1.30(4) . ?
O92 C101 1.30(4) . ?
O93 C111 1.17(3) . ?
O94 C111 1.39(4) . ?
O94 C112 1.47(4) . ?
N91 C111 1.40(4) . ?
N91 C102 1.52(4) . ?
C91 C92 1.47(4) . ?
C91 C95 1.47(4) . ?
C91 C96 1.49(4) . ?
C92 C93 1.36(4) . ?
C92 C97 1.50(4) . ?
C93 C98 1.46(5) . ?
C93 C94 1.47(4) . ?
C94 C95 1.47(4) . ?
C94 C99 1.63(4) . ?
C95 C100 1.51(4) . ?
C101 C102 1.48(5) . ?
C102 C103 1.50(4) . ?
C104 C105 1.53(3) . ?
C105 C110 1.38(3) . ?
C105 C106 1.40(3) . ?
C106 C107 1.43(3) . ?
C107 C108 1.34(3) . ?
C108 C109 1.40(3) . ?
C109 C110 1.44(3) . ?
C112 C114 1.41(5) . ?
C112 C113 1.52(4) . ?
C112 C115 1.58(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
C3 Rh1 C4 41.3(10) . . ?
C3 Rh1 C5 64.6(10) . . ?
C4 Rh1 C5 36.7(9) . . ?
C3 Rh1 O1 102.7(9) . . ?
C4 Rh1 O1 142.3(9) . . ?
C5 Rh1 O1 154.5(8) . . ?
C3 Rh1 C2 36.9(9) . . ?
C4 Rh1 C2 65.6(9) . . ?
C5 Rh1 C2 65.2(8) . . ?
O1 Rh1 C2 91.2(7) . . ?
C3 Rh1 C1 63.3(9) . . ?
C4 Rh1 C1 63.6(9) . . ?
C5 Rh1 C1 38.6(8) . . ?
O1 Rh1 C1 116.4(7) . . ?
C2 Rh1 C1 39.0(8) . . ?
C3 Rh1 S1 105.3(8) . . ?
C4 Rh1 S1 92.1(8) . . ?
C5 Rh1 S1 115.8(6) . . ?
O1 Rh1 S1 88.3(5) . . ?
C2 Rh1 S1 140.7(6) . . ?
C1 Rh1 S1 154.0(5) . . ?
C3 Rh1 Cl1 156.4(8) . . ?
C4 Rh1 Cl1 126.7(7) . . ?
C5 Rh1 Cl1 95.3(6) . . ?
O1 Rh1 Cl1 90.7(5) . . ?
C2 Rh1 Cl1 125.0(6) . . ?
C1 Rh1 Cl1 93.4(5) . . ?
S1 Rh1 Cl1 94.27(19) . . ?
C13 S1 C14 100.2(10) . . ?
C13 S1 Rh1 108.1(7) . . ?
C14 S1 Rh1 107.8(8) . . ?
C21 N1 C12 121.9(17) . . ?
C11 O1 Rh1 129.3(16) . . ?
C21 O4 C22 120.2(13) . . ?
C5 C1 C2 106.7(19) . . ?
C5 C1 C6 125.6(19) . . ?
C2 C1 C6 127.6(19) . . ?
C5 C1 Rh1 68.5(13) . . ?
C2 C1 Rh1 69.4(12) . . ?
C6 C1 Rh1 126.3(15) . . ?
C3 C2 C1 105(2) . . ?
C3 C2 C7 128(2) . . ?
C1 C2 C7 127(2) . . ?
C3 C2 Rh1 65.7(15) . . ?
C1 C2 Rh1 71.7(12) . . ?
C7 C2 Rh1 124.0(18) . . ?
C2 C3 C4 112(2) . . ?
C2 C3 C8 122(3) . . ?
C4 C3 C8 125(3) . . ?
C2 C3 Rh1 77.5(16) . . ?
C4 C3 Rh1 72.7(15) . . ?
C8 C3 Rh1 127(2) . . ?
C5 C4 C3 105(2) . . ?
C5 C4 C9 131(3) . . ?
C3 C4 C9 123(3) . . ?
C5 C4 Rh1 72.7(15) . . ?
C3 C4 Rh1 66.1(14) . . ?
C9 C4 Rh1 126(2) . . ?
C4 C5 C1 110(2) . . ?
C4 C5 C10 128(2) . . ?
C1 C5 C10 122(2) . . ?
C4 C5 Rh1 70.6(15) . . ?
C1 C5 Rh1 72.9(12) . . ?
C10 C5 Rh1 124.4(16) . . ?
O2 C11 O1 120(3) . . ?
O2 C11 C12 118(2) . . ?
O1 C11 C12 122(2) . . ?
N1 C12 C11 109.6(18) . . ?
N1 C12 C13 111.5(18) . . ?
C11 C12 C13 109.3(18) . . ?
C12 C13 S1 115.3(15) . . ?
C15 C14 S1 109.6(15) . . ?
C20 C15 C16 120(2) . . ?
C20 C15 C14 121.7(18) . . ?
C16 C15 C14 118.5(19) . . ?
C17 C16 C15 118(2) . . ?
C18 C17 C16 122(2) . . ?
C19 C18 C17 121(3) . . ?
C18 C19 C20 120(3) . . ?
C19 C20 C15 120(2) . . ?
O3 C21 N1 126.5(19) . . ?
O3 C21 O4 122.8(19) . . ?
N1 C21 O4 110.4(15) . . ?
O4 C22 C23 110.5(15) . . ?
O4 C22 C24 99.9(14) . . ?
C23 C22 C24 112.2(17) . . ?
O4 C22 C25 110.0(16) . . ?
C23 C22 C25 112.9(16) . . ?
C24 C22 C25 110.6(16) . . ?
C32 Rh31 O31 99.3(10) . . ?
C32 Rh31 C35 65.9(11) . . ?
O31 Rh31 C35 154.9(7) . . ?
C32 Rh31 C31 38.9(10) . . ?
O31 Rh31 C31 136.1(8) . . ?
C35 Rh31 C31 39.2(8) . . ?
C32 Rh31 C34 66.3(11) . . ?
O31 Rh31 C34 117.5(7) . . ?
C35 Rh31 C34 38.9(8) . . ?
C31 Rh31 C34 65.5(8) . . ?
C32 Rh31 C33 39.9(11) . . ?
O31 Rh31 C33 91.3(8) . . ?
C35 Rh31 C33 64.2(8) . . ?
C31 Rh31 C33 64.7(9) . . ?
C34 Rh31 C33 38.0(9) . . ?
C32 Rh31 S31 104.2(10) . . ?
O31 Rh31 S31 88.6(5) . . ?
C35 Rh31 S31 114.0(6) . . ?
C31 Rh31 S31 90.9(6) . . ?
C34 Rh31 S31 152.8(6) . . ?
C33 Rh31 S31 143.5(7) . . ?
C32 Rh31 Cl31 159.1(10) . . ?
O31 Rh31 Cl31 93.7(5) . . ?
C35 Rh31 Cl31 96.0(6) . . ?
C31 Rh31 Cl31 130.1(6) . . ?
C34 Rh31 Cl31 93.2(6) . . ?
C33 Rh31 Cl31 124.1(7) . . ?
S31 Rh31 Cl31 92.3(2) . . ?
C43 S31 C44 101.1(11) . . ?
C43 S31 Rh31 108.7(9) . . ?
C44 S31 Rh31 110.9(7) . . ?
C51 N31 C42 123(2) . . ?
C41 O31 Rh31 132.0(17) . . ?
C51 O34 C52 124(2) . . ?
C32 C31 C35 107(2) . . ?
C32 C31 C36 125(3) . . ?
C35 C31 C36 129(2) . . ?
C32 C31 Rh31 67.5(16) . . ?
C35 C31 Rh31 69.0(12) . . ?
C36 C31 Rh31 126(2) . . ?
C31 C32 C33 109(3) . . ?
C31 C32 C37 134(3) . . ?
C33 C32 C37 115(3) . . ?
C31 C32 Rh31 73.6(17) . . ?
C33 C32 Rh31 75.0(17) . . ?
C37 C32 Rh31 129(3) . . ?
C34 C33 C32 107(2) . . ?
C34 C33 C38 122(3) . . ?
C32 C33 C38 130(3) . . ?
C34 C33 Rh31 69.8(14) . . ?
C32 C33 Rh31 65.1(16) . . ?
C38 C33 Rh31 124(2) . . ?
C33 C34 C35 107(2) . . ?
C33 C34 C39 129(2) . . ?
C35 C34 C39 124(2) . . ?
C33 C34 Rh31 72.2(14) . . ?
C35 C34 Rh31 68.3(12) . . ?
C39 C34 Rh31 129.5(18) . . ?
C34 C35 C31 109.9(18) . . ?
C34 C35 C40 126(2) . . ?
C31 C35 C40 123(2) . . ?
C34 C35 Rh31 72.8(12) . . ?
C31 C35 Rh31 71.8(13) . . ?
C40 C35 Rh31 127.4(17) . . ?
O32 C41 O31 125(3) . . ?
O32 C41 C42 116(2) . . ?
O31 C41 C42 118(2) . . ?
N31 C42 C43 108(2) . . ?
N31 C42 C41 107(2) . . ?
C43 C42 C41 111(2) . . ?
C42 C43 S31 112.3(18) . . ?
C45 C44 S31 115.1(17) . . ?
C50 C45 C44 124(3) . . ?
C50 C45 C46 119(3) . . ?
C44 C45 C46 116(3) . . ?
C47 C46 C45 120(4) . . ?
C46 C47 C48 115(5) . . ?
C49 C48 C47 123(5) . . ?
C48 C49 C50 120(5) . . ?
C45 C50 C49 122(4) . . ?
O33 C51 O34 123(3) . . ?
O33 C51 N31 127(3) . . ?
O34 C51 N31 110(2) . . ?
C54 C52 C53 112(3) . . ?
C54 C52 O34 106(2) . . ?
C53 C52 O34 113(3) . . ?
C54 C52 C55 109(3) . . ?
C53 C52 C55 111(3) . . ?
O34 C52 C55 105(2) . . ?
O61 Rh61 C65 107.9(6) . . ?
O61 Rh61 C64 88.8(6) . . ?
C65 Rh61 C64 38.7(7) . . ?
O61 Rh61 C63 106.9(6) . . ?
C65 Rh61 C63 64.6(7) . . ?
C64 Rh61 C63 38.0(7) . . ?
O61 Rh61 C62 146.8(6) . . ?
C65 Rh61 C62 64.4(7) . . ?
C64 Rh61 C62 64.8(7) . . ?
C63 Rh61 C62 39.9(7) . . ?
O61 Rh61 C61 147.0(7) . . ?
C65 Rh61 C61 39.3(7) . . ?
C64 Rh61 C61 66.3(8) . . ?
C63 Rh61 C61 66.9(8) . . ?
C62 Rh61 C61 39.2(7) . . ?
O61 Rh61 S61 89.4(4) . . ?
C65 Rh61 S61 159.5(5) . . ?
C64 Rh61 S61 134.5(6) . . ?
C63 Rh61 S61 100.4(6) . . ?
C62 Rh61 S61 95.1(5) . . ?
C61 Rh61 S61 123.4(6) . . ?
O61 Rh61 Cl61 90.8(4) . . ?
C65 Rh61 Cl61 98.8(5) . . ?
C64 Rh61 Cl61 133.7(6) . . ?
C63 Rh61 Cl61 158.5(6) . . ?
C62 Rh61 Cl61 121.9(5) . . ?
C61 Rh61 Cl61 91.6(6) . . ?
S61 Rh61 Cl61 91.75(17) . . ?
C73 S61 C74 100.3(9) . . ?
C73 S61 Rh61 107.9(7) . . ?
C74 S61 Rh61 108.4(7) . . ?
C71 O61 Rh61 133.5(12) . . ?
C81 O64 C82 123.9(14) . . ?
C81 N61 C72 124.2(17) . . ?
C66 C61 C65 128(2) . . ?
C66 C61 C62 126.8(19) . . ?
C65 C61 C62 104.5(17) . . ?
C66 C61 Rh61 128.0(16) . . ?
C65 C61 Rh61 69.5(11) . . ?
C62 C61 Rh61 70.3(11) . . ?
C61 C62 C63 109.1(16) . . ?
C61 C62 C67 123.9(18) . . ?
C63 C62 C67 127.0(18) . . ?
C61 C62 Rh61 70.4(11) . . ?
C63 C62 Rh61 70.0(10) . . ?
C67 C62 Rh61 127.0(14) . . ?
C64 C63 C68 128(2) . . ?
C64 C63 C62 107.1(17) . . ?
C68 C63 C62 125(2) . . ?
C64 C63 Rh61 71.0(12) . . ?
C68 C63 Rh61 127.7(18) . . ?
C62 C63 Rh61 70.1(10) . . ?
C63 C64 C65 108.5(17) . . ?
C63 C64 C69 126(2) . . ?
C65 C64 C69 126(2) . . ?
C63 C64 Rh61 71.0(12) . . ?
C65 C64 Rh61 69.9(11) . . ?
C69 C64 Rh61 124.3(17) . . ?
C64 C65 C61 110.7(17) . . ?
C64 C65 C70 126.0(18) . . ?
C61 C65 C70 123.3(18) . . ?
C64 C65 Rh61 71.4(11) . . ?
C61 C65 Rh61 71.2(11) . . ?
C70 C65 Rh61 124.8(14) . . ?
O61 C71 O62 123.7(17) . . ?
O61 C71 C72 119.3(15) . . ?
O62 C71 C72 117.0(16) . . ?
N61 C72 C71 107.6(15) . . ?
N61 C72 C73 111.2(16) . . ?
C71 C72 C73 112.0(15) . . ?
C72 C73 S61 115.3(14) . . ?
C75 C74 S61 110.0(13) . . ?
C80 C75 C76 118.9(18) . . ?
C80 C75 C74 120.2(16) . . ?
C76 C75 C74 120.9(17) . . ?
C75 C76 C77 121(2) . . ?
C78 C77 C76 120(2) . . ?
C77 C78 C79 120(2) . . ?
C78 C79 C80 120(2) . . ?
C75 C80 C79 120.3(19) . . ?
O63 C81 N61 126.6(18) . . ?
O63 C81 O64 125.4(17) . . ?
N61 C81 O64 108.0(15) . . ?
O64 C82 C85 111.5(18) . . ?
O64 C82 C84 106.3(18) . . ?
C85 C82 C84 113(2) . . ?
O64 C82 C83 102.3(16) . . ?
C85 C82 C83 111.5(19) . . ?
C84 C82 C83 111(2) . . ?
O91 Rh91 C91 157.7(9) . . ?
O91 Rh91 C92 131.8(9) . . ?
C91 Rh91 C92 39.7(10) . . ?
O91 Rh91 C93 99.0(11) . . ?
C91 Rh91 C93 64.3(12) . . ?
C92 Rh91 C93 36.3(11) . . ?
O91 Rh91 C94 91.8(9) . . ?
C91 Rh91 C94 65.9(10) . . ?
C92 Rh91 C94 64.3(10) . . ?
C93 Rh91 C94 39.1(11) . . ?
O91 Rh91 C95 121.3(8) . . ?
C91 Rh91 C95 39.4(10) . . ?
C92 Rh91 C95 65.0(10) . . ?
C93 Rh91 C95 64.3(12) . . ?
C94 Rh91 C95 38.8(9) . . ?
O91 Rh91 S91 88.7(5) . . ?
C91 Rh91 S91 110.1(8) . . ?
C92 Rh91 S91 91.4(7) . . ?
C93 Rh91 S91 108.5(10) . . ?
C94 Rh91 S91 147.2(7) . . ?
C95 Rh91 S91 149.4(7) . . ?
O91 Rh91 Cl91 91.1(6) . . ?
C91 Rh91 Cl91 99.8(8) . . ?
C92 Rh91 Cl91 137.1(8) . . ?
C93 Rh91 Cl91 157.1(10) . . ?
C94 Rh91 Cl91 120.6(7) . . ?
C95 Rh91 Cl91 92.8(7) . . ?
S91 Rh91 Cl91 92.2(2) . . ?
C103 S91 C104 99.7(12) . . ?
C103 S91 Rh91 106.8(9) . . ?
C104 S91 Rh91 108.3(8) . . ?
C101 O91 Rh91 130(2) . . ?
C111 O94 C112 118(2) . . ?
C111 N91 C102 116(3) . . ?
C92 C91 C95 107(2) . . ?
C92 C91 C96 123(3) . . ?
C95 C91 C96 129(3) . . ?
C92 C91 Rh91 70.7(15) . . ?
C95 C91 Rh91 72.9(15) . . ?
C96 C91 Rh91 128(2) . . ?
C93 C92 C91 109(3) . . ?
C93 C92 C97 122(3) . . ?
C91 C92 C97 128(2) . . ?
C93 C92 Rh91 72.5(19) . . ?
C91 C92 Rh91 69.6(15) . . ?
C97 C92 Rh91 123(2) . . ?
C92 C93 C98 134(4) . . ?
C92 C93 C94 111(3) . . ?
C98 C93 C94 116(3) . . ?
C92 C93 Rh91 71.2(19) . . ?
C98 C93 Rh91 124(3) . . ?
C94 C93 Rh91 71.0(18) . . ?
C93 C94 C95 106(2) . . ?
C93 C94 C99 125(3) . . ?
C95 C94 C99 129(2) . . ?
C93 C94 Rh91 69.9(18) . . ?
C95 C94 Rh91 71.5(15) . . ?
C99 C94 Rh91 123.7(19) . . ?
C94 C95 C91 107(2) . . ?
C94 C95 C100 131(2) . . ?
C91 C95 C100 122(2) . . ?
C94 C95 Rh91 69.7(15) . . ?
C91 C95 Rh91 67.7(15) . . ?
C100 C95 Rh91 127(2) . . ?
O91 C101 O92 118(4) . . ?
O91 C101 C102 119(3) . . ?
O92 C101 C102 124(4) . . ?
C101 C102 C103 106(3) . . ?
C101 C102 N91 104(3) . . ?
C103 C102 N91 110(3) . . ?
C102 C103 S91 115(2) . . ?
C105 C104 S91 109.8(16) . . ?
C110 C105 C106 120(2) . . ?
C110 C105 C104 119(2) . . ?
C106 C105 C104 121(2) . . ?
C105 C106 C107 119(2) . . ?
C108 C107 C106 121(2) . . ?
C107 C108 C109 121(2) . . ?
C108 C109 C110 118(2) . . ?
C105 C110 C109 121(2) . . ?
O93 C111 O94 127(3) . . ?
O93 C111 N91 128(3) . . ?
O94 C111 N91 102(3) . . ?
C114 C112 O94 115(3) . . ?
C114 C112 C113 116(3) . . ?
O94 C112 C113 102(2) . . ?
C114 C112 C115 109(3) . . ?
O94 C112 C115 105(2) . . ?
C113 C112 C115 108(3) . . ?

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 1(3) . . . . ?
C6 C1 C2 C3 -178(2) . . . . ?
Rh1 C1 C2 C3 -57.2(17) . . . . ?
C5 C1 C2 C7 178(2) . . . . ?
C6 C1 C2 C7 -1(4) . . . . ?
Rh1 C1 C2 C7 119(3) . . . . ?
C5 C1 C2 Rh1 58.5(15) . . . . ?
C6 C1 C2 Rh1 -121(2) . . . . ?
C1 C2 C3 C4 -4(3) . . . . ?
C7 C2 C3 C4 180(3) . . . . ?
Rh1 C2 C3 C4 -65(2) . . . . ?
C1 C2 C3 C8 -173(2) . . . . ?
C7 C2 C3 C8 11(4) . . . . ?
Rh1 C2 C3 C8 126(3) . . . . ?
C1 C2 C3 Rh1 61.1(16) . . . . ?
C7 C2 C3 Rh1 -115(3) . . . . ?
C2 C3 C4 C5 5(3) . . . . ?
C8 C3 C4 C5 174(3) . . . . ?
Rh1 C3 C4 C5 -62.7(19) . . . . ?
C2 C3 C4 C9 -173(3) . . . . ?
C8 C3 C4 C9 -5(4) . . . . ?
Rh1 C3 C4 C9 119(3) . . . . ?
C2 C3 C4 Rh1 68(2) . . . . ?
C8 C3 C4 Rh1 -123(3) . . . . ?
C3 C4 C5 C1 -4(3) . . . . ?
C9 C4 C5 C1 174(3) . . . . ?
Rh1 C4 C5 C1 -62.6(17) . . . . ?
C3 C4 C5 C10 177(2) . . . . ?
C9 C4 C5 C10 -4(5) . . . . ?
Rh1 C4 C5 C10 119(2) . . . . ?
C3 C4 C5 Rh1 58.3(18) . . . . ?
C9 C4 C5 Rh1 -123(3) . . . . ?
C2 C1 C5 C4 2(3) . . . . ?
C6 C1 C5 C4 -179(2) . . . . ?
Rh1 C1 C5 C4 61.2(19) . . . . ?
C2 C1 C5 C10 -179(2) . . . . ?
C6 C1 C5 C10 0(3) . . . . ?
Rh1 C1 C5 C10 -120(2) . . . . ?
C2 C1 C5 Rh1 -59.1(14) . . . . ?
C6 C1 C5 Rh1 120(2) . . . . ?
Rh1 O1 C11 O2 174.3(19) . . . . ?
Rh1 O1 C11 C12 -9(4) . . . . ?
C21 N1 C12 C11 -166(2) . . . . ?
C21 N1 C12 C13 73(2) . . . . ?
O2 C11 C12 N1 -3(3) . . . . ?
O1 C11 C12 N1 180(2) . . . . ?
O2 C11 C12 C13 119(3) . . . . ?
O1 C11 C12 C13 -58(3) . . . . ?
N1 C12 C13 S1 -162.5(14) . . . . ?
C11 C12 C13 S1 76(2) . . . . ?
C14 S1 C13 C12 81.4(16) . . . . ?
Rh1 S1 C13 C12 -31.3(16) . . . . ?
C13 S1 C14 C15 78.0(16) . . . . ?
Rh1 S1 C14 C15 -169.1(12) . . . . ?
S1 C14 C15 C20 -103(2) . . . . ?
S1 C14 C15 C16 78(2) . . . . ?
C20 C15 C16 C17 0(3) . . . . ?
C14 C15 C16 C17 179(2) . . . . ?
C15 C16 C17 C18 1(4) . . . . ?
C16 C17 C18 C19 -2(4) . . . . ?
C17 C18 C19 C20 2(4) . . . . ?
C18 C19 C20 C15 -2(4) . . . . ?
C16 C15 C20 C19 1(3) . . . . ?
C14 C15 C20 C19 -179(2) . . . . ?
C12 N1 C21 O3 -7(3) . . . . ?
C12 N1 C21 O4 178.7(17) . . . . ?
C22 O4 C21 O3 -9(3) . . . . ?
C22 O4 C21 N1 166.1(16) . . . . ?
C21 O4 C22 C23 -61(2) . . . . ?
C21 O4 C22 C24 -178.9(16) . . . . ?
C21 O4 C22 C25 65(2) . . . . ?
C35 C31 C32 C33 9(3) . . . . ?
C36 C31 C32 C33 -174(3) . . . . ?
Rh31 C31 C32 C33 67(2) . . . . ?
C35 C31 C32 C37 173(4) . . . . ?
C36 C31 C32 C37 -10(6) . . . . ?
Rh31 C31 C32 C37 -129(4) . . . . ?
C35 C31 C32 Rh31 -58.1(17) . . . . ?
C36 C31 C32 Rh31 119(3) . . . . ?
C31 C32 C33 C34 -9(3) . . . . ?
C37 C32 C33 C34 -176(3) . . . . ?
Rh31 C32 C33 C34 57.4(18) . . . . ?
C31 C32 C33 C38 179(3) . . . . ?
C37 C32 C33 C38 12(5) . . . . ?
Rh31 C32 C33 C38 -114(3) . . . . ?
C31 C32 C33 Rh31 -66(2) . . . . ?
C37 C32 C33 Rh31 127(3) . . . . ?
C32 C33 C34 C35 5(3) . . . . ?
C38 C33 C34 C35 178(3) . . . . ?
Rh31 C33 C34 C35 59.7(15) . . . . ?
C32 C33 C34 C39 179(3) . . . . ?
C38 C33 C34 C39 -9(4) . . . . ?
Rh31 C33 C34 C39 -127(3) . . . . ?
C32 C33 C34 Rh31 -54.5(19) . . . . ?
C38 C33 C34 Rh31 118(3) . . . . ?
C33 C34 C35 C31 0(3) . . . . ?
C39 C34 C35 C31 -174(2) . . . . ?
Rh31 C34 C35 C31 62.6(15) . . . . ?
C33 C34 C35 C40 174(2) . . . . ?
C39 C34 C35 C40 0(4) . . . . ?
Rh31 C34 C35 C40 -124(2) . . . . ?
C33 C34 C35 Rh31 -62.2(16) . . . . ?
C39 C34 C35 Rh31 124(2) . . . . ?
C32 C31 C35 C34 -6(3) . . . . ?
C36 C31 C35 C34 177(3) . . . . ?
Rh31 C31 C35 C34 -63.3(15) . . . . ?
C32 C31 C35 C40 -180(3) . . . . ?
C36 C31 C35 C40 3(4) . . . . ?
Rh31 C31 C35 C40 123(2) . . . . ?
C32 C31 C35 Rh31 57.2(19) . . . . ?
C36 C31 C35 Rh31 -120(3) . . . . ?
Rh31 O31 C41 O32 178(2) . . . . ?
Rh31 O31 C41 C42 -12(4) . . . . ?
C51 N31 C42 C43 79(3) . . . . ?
C51 N31 C42 C41 -161(2) . . . . ?
O32 C41 C42 N31 -5(3) . . . . ?
O31 C41 C42 N31 -176(2) . . . . ?
O32 C41 C42 C43 113(3) . . . . ?
O31 C41 C42 C43 -58(3) . . . . ?
N31 C42 C43 S31 -166.7(16) . . . . ?
C41 C42 C43 S31 76(2) . . . . ?
C44 S31 C43 C42 87.2(18) . . . . ?
Rh31 S31 C43 C42 -29.6(18) . . . . ?
C43 S31 C44 C45 75(2) . . . . ?
Rh31 S31 C44 C45 -169.4(16) . . . . ?
S31 C44 C45 C50 -102(3) . . . . ?
S31 C44 C45 C46 74(3) . . . . ?
C50 C45 C46 C47 -2(5) . . . . ?
C44 C45 C46 C47 -178(3) . . . . ?
C45 C46 C47 C48 4(6) . . . . ?
C46 C47 C48 C49 -7(8) . . . . ?
C47 C48 C49 C50 7(8) . . . . ?
C44 C45 C50 C49 178(3) . . . . ?
C46 C45 C50 C49 3(5) . . . . ?
C48 C49 C50 C45 -5(7) . . . . ?
C52 O34 C51 O33 -6(4) . . . . ?
C52 O34 C51 N31 173(2) . . . . ?
C42 N31 C51 O33 -20(4) . . . . ?
C42 N31 C51 O34 161(2) . . . . ?
C51 O34 C52 C54 179(2) . . . . ?
C51 O34 C52 C53 56(4) . . . . ?
C51 O34 C52 C55 -65(3) . . . . ?
C66 C61 C62 C63 -177(2) . . . . ?
C65 C61 C62 C63 -2(2) . . . . ?
Rh61 C61 C62 C63 59.5(13) . . . . ?
C66 C61 C62 C67 1(3) . . . . ?
C65 C61 C62 C67 176.5(18) . . . . ?
Rh61 C61 C62 C67 -122.0(19) . . . . ?
C66 C61 C62 Rh61 123(2) . . . . ?
C65 C61 C62 Rh61 -61.5(13) . . . . ?
C61 C62 C63 C64 2(2) . . . . ?
C67 C62 C63 C64 -176(2) . . . . ?
Rh61 C62 C63 C64 61.7(14) . . . . ?
C61 C62 C63 C68 178(2) . . . . ?
C67 C62 C63 C68 -1(4) . . . . ?
Rh61 C62 C63 C68 -123(2) . . . . ?
C61 C62 C63 Rh61 -59.8(14) . . . . ?
C67 C62 C63 Rh61 122(2) . . . . ?
C68 C63 C64 C65 -176(2) . . . . ?
C62 C63 C64 C65 -1(2) . . . . ?
Rh61 C63 C64 C65 60.1(14) . . . . ?
C68 C63 C64 C69 4(4) . . . . ?
C62 C63 C64 C69 180(2) . . . . ?
Rh61 C63 C64 C69 -119(2) . . . . ?
C68 C63 C64 Rh61 123(3) . . . . ?
C62 C63 C64 Rh61 -61.1(13) . . . . ?
C63 C64 C65 C61 0(2) . . . . ?
C69 C64 C65 C61 179(2) . . . . ?
Rh61 C64 C65 C61 60.6(14) . . . . ?
C63 C64 C65 C70 179(2) . . . . ?
C69 C64 C65 C70 -2(4) . . . . ?
Rh61 C64 C65 C70 -120(2) . . . . ?
C63 C64 C65 Rh61 -60.8(14) . . . . ?
C69 C64 C65 Rh61 118(2) . . . . ?
C66 C61 C65 C64 176(2) . . . . ?
C62 C61 C65 C64 1(2) . . . . ?
Rh61 C61 C65 C64 -60.7(14) . . . . ?
C66 C61 C65 C70 -3(3) . . . . ?
C62 C61 C65 C70 -178.0(19) . . . . ?
Rh61 C61 C65 C70 119.8(19) . . . . ?
C66 C61 C65 Rh61 -123(2) . . . . ?
C62 C61 C65 Rh61 62.1(13) . . . . ?
Rh61 O61 C71 O62 170.7(13) . . . . ?
Rh61 O61 C71 C72 -8(3) . . . . ?
C81 N61 C72 C71 -150.2(18) . . . . ?
C81 N61 C72 C73 87(2) . . . . ?
O61 C71 C72 N61 -178.4(16) . . . . ?
O62 C71 C72 N61 3(2) . . . . ?
O61 C71 C72 C73 -56(2) . . . . ?
O62 C71 C72 C73 125.3(18) . . . . ?
N61 C72 C73 S61 -165.8(13) . . . . ?
C71 C72 C73 S61 73.7(18) . . . . ?
C74 S61 C73 C72 82.3(15) . . . . ?
Rh61 S61 C73 C72 -31.0(14) . . . . ?
C73 S61 C74 C75 81.6(14) . . . . ?
Rh61 S61 C74 C75 -165.5(11) . . . . ?
S61 C74 C75 C80 -106.9(18) . . . . ?
S61 C74 C75 C76 71(2) . . . . ?
C80 C75 C76 C77 4(3) . . . . ?
C74 C75 C76 C77 -174.4(19) . . . . ?
C75 C76 C77 C78 -2(3) . . . . ?
C76 C77 C78 C79 -1(3) . . . . ?
C77 C78 C79 C80 2(3) . . . . ?
C76 C75 C80 C79 -3(3) . . . . ?
C74 C75 C80 C79 175.4(18) . . . . ?
C78 C79 C80 C75 0(3) . . . . ?
C72 N61 C81 O63 -27(3) . . . . ?
C72 N61 C81 O64 152.1(17) . . . . ?
C82 O64 C81 O63 -4(3) . . . . ?
C82 O64 C81 N61 176.2(17) . . . . ?
C81 O64 C82 C85 52(2) . . . . ?
C81 O64 C82 C84 -72(2) . . . . ?
C81 O64 C82 C83 171.3(17) . . . . ?
C95 C91 C92 C93 -3(3) . . . . ?
C96 C91 C92 C93 -174(3) . . . . ?
Rh91 C91 C92 C93 62(2) . . . . ?
C95 C91 C92 C97 178(3) . . . . ?
C96 C91 C92 C97 7(5) . . . . ?
Rh91 C91 C92 C97 -117(3) . . . . ?
C95 C91 C92 Rh91 -64.6(18) . . . . ?
C96 C91 C92 Rh91 124(3) . . . . ?
C91 C92 C93 C98 -179(4) . . . . ?
C97 C92 C93 C98 0(6) . . . . ?
Rh91 C92 C93 C98 -119(5) . . . . ?
C91 C92 C93 C94 0(4) . . . . ?
C97 C92 C93 C94 179(3) . . . . ?
Rh91 C92 C93 C94 60(2) . . . . ?
C91 C92 C93 Rh91 -60(2) . . . . ?
C97 C92 C93 Rh91 119(3) . . . . ?
C92 C93 C94 C95 3(4) . . . . ?
C98 C93 C94 C95 -178(3) . . . . ?
Rh91 C93 C94 C95 62.8(19) . . . . ?
C92 C93 C94 C99 -178(3) . . . . ?
C98 C93 C94 C99 1(5) . . . . ?
Rh91 C93 C94 C99 -118(3) . . . . ?
C92 C93 C94 Rh91 -60(2) . . . . ?
C98 C93 C94 Rh91 119(3) . . . . ?
C93 C94 C95 C91 -4(3) . . . . ?
C99 C94 C95 C91 176(3) . . . . ?
Rh91 C94 C95 C91 57.6(18) . . . . ?
C93 C94 C95 C100 177(3) . . . . ?
C99 C94 C95 C100 -3(5) . . . . ?
Rh91 C94 C95 C100 -122(3) . . . . ?
C93 C94 C95 Rh91 -62(2) . . . . ?
C99 C94 C95 Rh91 119(3) . . . . ?
C92 C91 C95 C94 4(3) . . . . ?
C96 C91 C95 C94 175(3) . . . . ?
Rh91 C91 C95 C94 -58.8(18) . . . . ?
C92 C91 C95 C100 -176(3) . . . . ?
C96 C91 C95 C100 -5(5) . . . . ?
Rh91 C91 C95 C100 121(3) . . . . ?
C92 C91 C95 Rh91 63.1(18) . . . . ?
C96 C91 C95 Rh91 -126(3) . . . . ?
Rh91 O91 C101 O92 179(2) . . . . ?
Rh91 O91 C101 C102 2(5) . . . . ?
O91 C101 C102 C103 -67(4) . . . . ?
O92 C101 C102 C103 116(4) . . . . ?
O91 C101 C102 N91 176(3) . . . . ?
O92 C101 C102 N91 -1(5) . . . . ?
C111 N91 C102 C101 -168(3) . . . . ?
C111 N91 C102 C103 78(3) . . . . ?
C101 C102 C103 S91 83(3) . . . . ?
N91 C102 C103 S91 -165(2) . . . . ?
C104 S91 C103 C102 78(2) . . . . ?
Rh91 S91 C103 C102 -34(2) . . . . ?
C103 S91 C104 C105 87.3(18) . . . . ?
Rh91 S91 C104 C105 -161.4(13) . . . . ?
S91 C104 C105 C110 -101(2) . . . . ?
S91 C104 C105 C106 77(2) . . . . ?
C110 C105 C106 C107 -1(3) . . . . ?
C104 C105 C106 C107 -178.5(19) . . . . ?
C105 C106 C107 C108 2(3) . . . . ?
C106 C107 C108 C109 -4(3) . . . . ?
C107 C108 C109 C110 4(3) . . . . ?
C106 C105 C110 C109 2(3) . . . . ?
C104 C105 C110 C109 179(2) . . . . ?
C108 C109 C110 C105 -4(3) . . . . ?
C112 O94 C111 O93 6(5) . . . . ?
C112 O94 C111 N91 172(3) . . . . ?
C102 N91 C111 O93 -25(5) . . . . ?
C102 N91 C111 O94 170(3) . . . . ?
C111 O94 C112 C114 49(4) . . . . ?
C111 O94 C112 C113 176(3) . . . . ?
C111 O94 C112 C115 -71(3) . . . . ?

_refine_diff_density_max         5.103
_refine_diff_density_min         -3.017
_refine_diff_density_rms         0.259

_shelxl_version_number           2014-3

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

data_cmpnd_6Sb
_database_code_depnum_ccdc_archive 'CCDC 1485794'
_audit_update_record             
;
2016-06-15 deposited with the CCDC.
2016-08-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H27 N O2 Rh S, F6 Sb, C H4 O'
_chemical_formula_sum            'C21 H31 F6 N O3 Rh S Sb'
_chemical_formula_weight         716.19

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'
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'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_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'

_cell_length_a                   9.0609(4)
_cell_length_b                   12.3624(5)
_cell_length_c                   22.9088(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2566.12(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9861
_cell_measurement_theta_min      2.247
_cell_measurement_theta_max      29.441


_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.854
_exptl_crystal_F_000             1416
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.381
_exptl_crystal_size_mid          0.212
_exptl_crystal_size_min          0.153
_exptl_absorpt_coefficient_mu    1.844
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5735
_exptl_absorpt_correction_T_max  0.7167
_exptl_absorpt_process_details   
;
 SADABS: Area-Detector Absorption Correction. (1996) Bruker-AXS 
 within APEX2 package.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX DUO CCD system'
_diffrn_measurement_method       'narrow ω frames'
_diffrn_detector_area_resol_mean 8.26
_diffrn_reflns_number            26945
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.778
_diffrn_reflns_theta_max         29.577
_diffrn_reflns_theta_full        27.500
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.928
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6682
_reflns_number_gt                6562
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.734
_reflns_Friedel_fraction_max     0.896
_reflns_Friedel_fraction_full    1.000

_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       'SMART in APEX2 v. 2008.4 (Bruker AXS, 2008)'
_computing_cell_refinement       'SAINT+ in APEX2 v. 2008.4 (Bruker AXS, 2008)'
_computing_data_reduction        'SAINT+ in APEX2 v. 2008.4 (Bruker AXS, 2008)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP program, SHELXTL v6.12, Bruker2000'
_computing_publication_material  'XCIF program, PLATON(Spek, 1998)'

_refine_special_details          
;
 SbF6 counterion has been found to be disordered. Four fluorine atoms have been 
 included in the model in two sets of positions with complementary occupancy
 factors (0.54/0.46(1)) and isotropically refined.

 H12, H13A, H13B, and hydrogens bonded to N atom and to the oxygen atom of MeOH 
 solvent have been included in the model in observed positions and refined with
 geometrical restraints (except H13A and h13b, which have been freely refined).

 When convergence is achieved, most of the residual density peaks are found 
 close to the disordered SbF6. They have no chemical sense.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0216P)²+5.6353P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2728 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.015(13)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         6682
_refine_ls_number_parameters     334
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0317
_refine_ls_R_factor_gt           0.0312
_refine_ls_wR_factor_ref         0.0745
_refine_ls_wR_factor_gt          0.0743
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.003
_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
Rh Rh 0.28953(4) 0.86852(3) 0.16215(2) 0.01769(8) Uani 1 1 d . . . . .
S S 0.49233(14) 0.89886(10) 0.09631(6) 0.0234(2) Uani 1 1 d . . . . .
O1 O 0.3356(4) 1.0266(3) 0.19411(16) 0.0228(7) Uani 1 1 d . . . . .
O2 O 0.5265(5) 1.1264(3) 0.22406(18) 0.0335(8) Uani 1 1 d . . . . .
N N 0.4619(5) 0.8434(3) 0.2237(2) 0.0247(9) Uani 1 1 d D . . . .
C1 C 0.1516(6) 0.7800(4) 0.1019(2) 0.0257(10) Uani 1 1 d . . . . .
C2 C 0.1798(5) 0.7156(4) 0.1533(2) 0.0222(9) Uani 1 1 d . . . . .
C3 C 0.1213(5) 0.7738(4) 0.2025(2) 0.0208(9) Uani 1 1 d . . . . .
C4 C 0.0580(5) 0.8718(4) 0.1821(2) 0.0227(9) Uani 1 1 d . . . . .
C5 C 0.0799(5) 0.8771(4) 0.1198(2) 0.0266(10) Uani 1 1 d . . . . .
C6 C 0.1912(8) 0.7498(5) 0.0404(2) 0.0387(14) Uani 1 1 d . . . . .
H6A H 0.1057 0.7164 0.0214 0.058 Uiso 1 1 calc R U . . .
H6B H 0.2735 0.6983 0.0409 0.058 Uiso 1 1 calc R U . . .
H6C H 0.2203 0.8148 0.0188 0.058 Uiso 1 1 calc R U . . .
C7 C 0.2458(6) 0.6059(4) 0.1550(2) 0.0308(11) Uani 1 1 d . . . . .
H7A H 0.3067 0.5986 0.1902 0.046 Uiso 1 1 calc R U . . .
H7B H 0.3073 0.5949 0.1204 0.046 Uiso 1 1 calc R U . . .
H7C H 0.1671 0.5516 0.1558 0.046 Uiso 1 1 calc R U . . .
C8 C 0.1233(6) 0.7380(5) 0.2653(2) 0.0288(11) Uani 1 1 d . . . . .
H8A H 0.1391 0.8009 0.2906 0.043 Uiso 1 1 calc R U . . .
H8B H 0.2034 0.6859 0.2711 0.043 Uiso 1 1 calc R U . . .
H8C H 0.0288 0.7040 0.2750 0.043 Uiso 1 1 calc R U . . .
C9 C -0.0117(6) 0.9576(5) 0.2192(3) 0.0331(12) Uani 1 1 d . . . . .
H9A H -0.0882 0.9250 0.2438 0.050 Uiso 1 1 calc R U . . .
H9B H -0.0562 1.0128 0.1940 0.050 Uiso 1 1 calc R U . . .
H9C H 0.0637 0.9911 0.2440 0.050 Uiso 1 1 calc R U . . .
C10 C 0.0248(7) 0.9656(6) 0.0806(3) 0.0395(15) Uani 1 1 d . . . . .
H10A H 0.0791 0.9637 0.0436 0.059 Uiso 1 1 calc R U . . .
H10B H 0.0400 1.0358 0.0995 0.059 Uiso 1 1 calc R U . . .
H10C H -0.0807 0.9551 0.0730 0.059 Uiso 1 1 calc R U . . .
C11 C 0.4701(6) 1.0389(4) 0.2118(2) 0.0234(10) Uani 1 1 d . . . . .
C12 C 0.5627(5) 0.9353(4) 0.2123(2) 0.0235(10) Uani 1 1 d D . . . .
C13 C 0.6331(5) 0.9180(4) 0.1529(3) 0.0265(11) Uani 1 1 d . . . . .
C14 C 0.4650(6) 1.0365(4) 0.0672(2) 0.0271(11) Uani 1 1 d . . . . .
H14A H 0.3955 1.0333 0.0339 0.032 Uiso 1 1 calc R U . . .
H14B H 0.4198 1.0823 0.0979 0.032 Uiso 1 1 calc R U . . .
C15 C 0.6064(6) 1.0878(4) 0.0474(2) 0.0249(10) Uani 1 1 d . . . . .
C16 C 0.6739(6) 1.0553(5) -0.0046(2) 0.0295(11) Uani 1 1 d . . . . .
H16 H 0.6285 1.0013 -0.0280 0.035 Uiso 1 1 calc R U . . .
C17 C 0.8062(7) 1.1009(5) -0.0223(3) 0.0367(13) Uani 1 1 d . . . . .
H17 H 0.8521 1.0772 -0.0573 0.044 Uiso 1 1 calc R U . . .
C18 C 0.8711(7) 1.1809(5) 0.0111(3) 0.0410(15) Uani 1 1 d . . . . .
H18 H 0.9621 1.2117 -0.0010 0.049 Uiso 1 1 calc R U . . .
C19 C 0.8046(8) 1.2167(5) 0.0621(3) 0.0397(14) Uani 1 1 d . . . . .
H19 H 0.8481 1.2733 0.0842 0.048 Uiso 1 1 calc R U . . .
C20 C 0.6731(7) 1.1687(4) 0.0808(3) 0.0328(12) Uani 1 1 d . . . . .
H20 H 0.6289 1.1912 0.1163 0.039 Uiso 1 1 calc R U . . .
Sb Sb 0.24591(4) 0.94318(3) 0.88053(2) 0.03557(10) Uani 1 1 d . . . . .
F1A F 0.0969(10) 0.8439(8) 0.8779(6) 0.062(3) Uiso 0.545(16) 1 d . . P A 1
F3A F 0.2098(11) 1.0280(8) 0.9499(4) 0.050(2) Uiso 0.545(16) 1 d . . P A 1
F4A F 0.2845(16) 0.8651(10) 0.8151(5) 0.074(3) Uiso 0.545(16) 1 d . . P A 1
F6A F 0.3723(8) 0.8663(8) 0.9293(3) 0.041(2) Uiso 0.545(16) 1 d . . P A 1
F1B F 0.0778(13) 0.8640(11) 0.9073(6) 0.064(3) Uiso 0.455(16) 1 d . . P A 2
F3B F 0.1656(18) 0.9988(12) 0.9443(6) 0.070(4) Uiso 0.455(16) 1 d . . P A 2
F4B F 0.3438(14) 0.8810(9) 0.8131(4) 0.047(3) Uiso 0.455(16) 1 d . . P A 2
F6B F 0.3419(13) 0.8229(11) 0.9165(5) 0.053(3) Uiso 0.455(16) 1 d . . P A 2
F2 F 0.4059(6) 1.0410(5) 0.8722(3) 0.0771(15) Uani 1 1 d . . . . .
F5 F 0.1341(5) 1.0405(4) 0.8363(2) 0.0632(12) Uani 1 1 d . . . . .
C21 C 0.2470(11) 0.2834(6) 0.1571(3) 0.060(2) Uani 1 1 d . . . . .
H21A H 0.1935 0.3504 0.1484 0.090 Uiso 1 1 calc R U . . .
H21B H 0.2039 0.2237 0.1347 0.090 Uiso 1 1 calc R U . . .
H21C H 0.3510 0.2919 0.1465 0.090 Uiso 1 1 calc R U . . .
O3 O 0.2363(6) 0.2612(4) 0.2156(2) 0.0483(11) Uani 1 1 d D . . . .
H1A H 0.507(6) 0.781(3) 0.220(3) 0.021(15) Uiso 1 1 d D . . . .
H1B H 0.428(9) 0.844(7) 0.2601(17) 0.06(3) Uiso 1 1 d D . . . .
H12 H 0.637(5) 0.947(5) 0.242(2) 0.027(15) Uiso 1 1 d D . . . .
H13A H 0.680(7) 0.848(5) 0.154(3) 0.027(16) Uiso 1 1 d . . . . .
H13B H 0.687(7) 0.974(5) 0.139(3) 0.029(17) Uiso 1 1 d . . . . .
H3 H 0.277(10) 0.200(4) 0.216(4) 0.07(3) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh N 2.127(4) . ?
Rh O1 2.128(3) . ?
Rh C3 2.133(5) . ?
Rh C5 2.136(5) . ?
Rh C2 2.146(5) . ?
Rh C4 2.148(5) . ?
Rh C1 2.159(5) . ?
Rh S 2.4067(13) . ?
S C13 1.834(6) . ?
S C14 1.845(5) . ?
O1 C11 1.293(6) . ?
O2 C11 1.229(6) . ?
N C12 1.481(6) . ?
N H1A 0.87(3) . ?
N H1B 0.89(3) . ?
C1 C5 1.424(8) . ?
C1 C2 1.443(7) . ?
C1 C6 1.502(8) . ?
C2 C3 1.439(7) . ?
C2 C7 1.483(7) . ?
C3 C4 1.420(7) . ?
C3 C8 1.504(7) . ?
C4 C5 1.442(7) . ?
C4 C9 1.498(8) . ?
C5 C10 1.501(8) . ?
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 1.531(7) . ?
C12 C13 1.518(8) . ?
C12 H12 0.96(3) . ?
C13 H13A 0.96(6) . ?
C13 H13B 0.90(7) . ?
C14 C15 1.500(7) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C20 1.396(8) . ?
C15 C16 1.398(7) . ?
C16 C17 1.386(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.382(10) . ?
C17 H17 0.9500 . ?
C18 C19 1.387(10) . ?
C18 H18 0.9500 . ?
C19 C20 1.398(9) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
Sb F3B 1.771(14) . ?
Sb F4A 1.817(11) . ?
Sb F1A 1.825(9) . ?
Sb F6A 1.860(7) . ?
Sb F5 1.870(4) . ?
Sb F2 1.897(5) . ?
Sb F6B 1.910(11) . ?
Sb F1B 1.912(12) . ?
Sb F3A 1.932(9) . ?
Sb F4B 1.940(10) . ?
C21 O3 1.371(9) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
O3 H3 0.85(3) . ?

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
N Rh O1 76.22(15) . . ?
N Rh C3 99.04(18) . . ?
O1 Rh C3 119.68(16) . . ?
N Rh C5 164.03(19) . . ?
O1 Rh C5 106.57(18) . . ?
C3 Rh C5 65.7(2) . . ?
N Rh C2 105.93(17) . . ?
O1 Rh C2 158.84(16) . . ?
C3 Rh C2 39.31(18) . . ?
C5 Rh C2 65.7(2) . . ?
N Rh C4 125.35(19) . . ?
O1 Rh C4 95.79(18) . . ?
C3 Rh C4 38.74(19) . . ?
C5 Rh C4 39.4(2) . . ?
C2 Rh C4 65.44(19) . . ?
N Rh C1 140.78(19) . . ?
O1 Rh C1 142.99(18) . . ?
C3 Rh C1 65.5(2) . . ?
C5 Rh C1 38.7(2) . . ?
C2 Rh C1 39.17(18) . . ?
C4 Rh C1 65.2(2) . . ?
N Rh S 82.99(14) . . ?
O1 Rh S 85.57(10) . . ?
C3 Rh S 154.53(14) . . ?
C5 Rh S 112.76(15) . . ?
C2 Rh S 115.57(13) . . ?
C4 Rh S 151.20(14) . . ?
C1 Rh S 96.93(15) . . ?
C13 S C14 103.3(2) . . ?
C13 S Rh 96.21(18) . . ?
C14 S Rh 105.52(18) . . ?
C11 O1 Rh 113.6(3) . . ?
C12 N Rh 102.9(3) . . ?
C12 N H1A 112(4) . . ?
Rh N H1A 114(4) . . ?
C12 N H1B 112(6) . . ?
Rh N H1B 112(6) . . ?
H1A N H1B 105(7) . . ?
C5 C1 C2 108.2(5) . . ?
C5 C1 C6 126.1(5) . . ?
C2 C1 C6 125.8(5) . . ?
C5 C1 Rh 69.7(3) . . ?
C2 C1 Rh 69.9(3) . . ?
C6 C1 Rh 126.0(4) . . ?
C3 C2 C1 107.3(4) . . ?
C3 C2 C7 125.8(5) . . ?
C1 C2 C7 126.8(5) . . ?
C3 C2 Rh 69.9(3) . . ?
C1 C2 Rh 70.9(3) . . ?
C7 C2 Rh 128.1(3) . . ?
C4 C3 C2 108.5(4) . . ?
C4 C3 C8 124.8(5) . . ?
C2 C3 C8 126.7(5) . . ?
C4 C3 Rh 71.2(3) . . ?
C2 C3 Rh 70.8(3) . . ?
C8 C3 Rh 124.5(4) . . ?
C3 C4 C5 108.0(5) . . ?
C3 C4 C9 126.0(5) . . ?
C5 C4 C9 125.9(5) . . ?
C3 C4 Rh 70.1(3) . . ?
C5 C4 Rh 69.9(3) . . ?
C9 C4 Rh 123.1(4) . . ?
C1 C5 C4 108.0(5) . . ?
C1 C5 C10 126.4(5) . . ?
C4 C5 C10 125.4(5) . . ?
C1 C5 Rh 71.5(3) . . ?
C4 C5 Rh 70.8(3) . . ?
C10 C5 Rh 127.1(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 . . ?
O2 C11 O1 124.6(5) . . ?
O2 C11 C12 120.4(5) . . ?
O1 C11 C12 114.8(4) . . ?
N C12 C13 108.1(4) . . ?
N C12 C11 107.8(4) . . ?
C13 C12 C11 109.9(4) . . ?
N C12 H12 115(4) . . ?
C13 C12 H12 111(4) . . ?
C11 C12 H12 105(4) . . ?
C12 C13 S 111.1(3) . . ?
C12 C13 H13A 107(4) . . ?
S C13 H13A 102(4) . . ?
C12 C13 H13B 115(4) . . ?
S C13 H13B 103(4) . . ?
H13A C13 H13B 117(5) . . ?
C15 C14 S 112.6(4) . . ?
C15 C14 H14A 109.1 . . ?
S C14 H14A 109.1 . . ?
C15 C14 H14B 109.1 . . ?
S C14 H14B 109.1 . . ?
H14A C14 H14B 107.8 . . ?
C20 C15 C16 118.9(5) . . ?
C20 C15 C14 120.4(5) . . ?
C16 C15 C14 120.7(5) . . ?
C17 C16 C15 120.7(5) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C18 C17 C16 119.8(6) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C17 C18 C19 120.7(6) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C18 C19 C20 119.5(6) . . ?
C18 C19 H19 120.3 . . ?
C20 C19 H19 120.3 . . ?
C15 C20 C19 120.4(6) . . ?
C15 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
F4A Sb F1A 76.0(7) . . ?
F4A Sb F6A 96.0(5) . . ?
F1A Sb F6A 97.6(5) . . ?
F3B Sb F5 88.5(5) . . ?
F4A Sb F5 89.9(4) . . ?
F1A Sb F5 90.8(3) . . ?
F6A Sb F5 170.7(4) . . ?
F3B Sb F2 98.6(6) . . ?
F4A Sb F2 96.2(5) . . ?
F1A Sb F2 172.0(5) . . ?
F6A Sb F2 85.2(3) . . ?
F5 Sb F2 87.1(3) . . ?
F3B Sb F6B 97.6(6) . . ?
F5 Sb F6B 168.8(5) . . ?
F2 Sb F6B 101.0(4) . . ?
F3B Sb F1B 66.8(8) . . ?
F5 Sb F1B 94.1(4) . . ?
F2 Sb F1B 165.3(5) . . ?
F6B Sb F1B 80.0(5) . . ?
F4A Sb F3A 178.5(5) . . ?
F1A Sb F3A 105.4(6) . . ?
F6A Sb F3A 83.6(4) . . ?
F5 Sb F3A 90.3(3) . . ?
F2 Sb F3A 82.3(4) . . ?
F3B Sb F4B 176.8(6) . . ?
F5 Sb F4B 94.1(3) . . ?
F2 Sb F4B 79.8(4) . . ?
F6B Sb F4B 80.0(5) . . ?
F1B Sb F4B 114.6(7) . . ?
O3 C21 H21A 109.5 . . ?
O3 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O3 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C21 O3 H3 99(6) . . ?

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 1.3(5) . . . . ?
C6 C1 C2 C3 -178.8(5) . . . . ?
Rh C1 C2 C3 60.7(3) . . . . ?
C5 C1 C2 C7 176.8(5) . . . . ?
C6 C1 C2 C7 -3.3(8) . . . . ?
Rh C1 C2 C7 -123.8(5) . . . . ?
C5 C1 C2 Rh -59.5(3) . . . . ?
C6 C1 C2 Rh 120.5(5) . . . . ?
C1 C2 C3 C4 0.1(5) . . . . ?
C7 C2 C3 C4 -175.5(5) . . . . ?
Rh C2 C3 C4 61.5(3) . . . . ?
C1 C2 C3 C8 179.3(5) . . . . ?
C7 C2 C3 C8 3.8(8) . . . . ?
Rh C2 C3 C8 -119.3(5) . . . . ?
C1 C2 C3 Rh -61.4(3) . . . . ?
C7 C2 C3 Rh 123.0(5) . . . . ?
C2 C3 C4 C5 -1.4(5) . . . . ?
C8 C3 C4 C5 179.3(5) . . . . ?
Rh C3 C4 C5 59.9(3) . . . . ?
C2 C3 C4 C9 -178.3(5) . . . . ?
C8 C3 C4 C9 2.4(8) . . . . ?
Rh C3 C4 C9 -117.0(5) . . . . ?
C2 C3 C4 Rh -61.3(3) . . . . ?
C8 C3 C4 Rh 119.5(5) . . . . ?
C2 C1 C5 C4 -2.1(5) . . . . ?
C6 C1 C5 C4 177.9(5) . . . . ?
Rh C1 C5 C4 -61.7(3) . . . . ?
C2 C1 C5 C10 -177.5(5) . . . . ?
C6 C1 C5 C10 2.6(9) . . . . ?
Rh C1 C5 C10 123.0(5) . . . . ?
C2 C1 C5 Rh 59.6(3) . . . . ?
C6 C1 C5 Rh -120.4(5) . . . . ?
C3 C4 C5 C1 2.2(5) . . . . ?
C9 C4 C5 C1 179.1(5) . . . . ?
Rh C4 C5 C1 62.2(3) . . . . ?
C3 C4 C5 C10 177.6(5) . . . . ?
C9 C4 C5 C10 -5.5(8) . . . . ?
Rh C4 C5 C10 -122.4(5) . . . . ?
C3 C4 C5 Rh -60.0(3) . . . . ?
C9 C4 C5 Rh 116.9(5) . . . . ?
Rh O1 C11 O2 169.2(4) . . . . ?
Rh O1 C11 C12 -6.3(5) . . . . ?
Rh N C12 C13 -68.8(4) . . . . ?
Rh N C12 C11 49.9(4) . . . . ?
O2 C11 C12 N 153.7(5) . . . . ?
O1 C11 C12 N -30.5(6) . . . . ?
O2 C11 C12 C13 -88.7(6) . . . . ?
O1 C11 C12 C13 87.0(5) . . . . ?
N C12 C13 S 54.6(5) . . . . ?
C11 C12 C13 S -62.8(5) . . . . ?
C14 S C13 C12 93.5(4) . . . . ?
Rh S C13 C12 -14.1(4) . . . . ?
C13 S C14 C15 54.4(4) . . . . ?
Rh S C14 C15 154.8(3) . . . . ?
S C14 C15 C20 -105.3(5) . . . . ?
S C14 C15 C16 74.5(6) . . . . ?
C20 C15 C16 C17 1.2(8) . . . . ?
C14 C15 C16 C17 -178.6(5) . . . . ?
C15 C16 C17 C18 -1.2(8) . . . . ?
C16 C17 C18 C19 -0.4(9) . . . . ?
C17 C18 C19 C20 2.1(9) . . . . ?
C16 C15 C20 C19 0.5(8) . . . . ?
C14 C15 C20 C19 -179.7(5) . . . . ?
C18 C19 C20 C15 -2.1(9) . . . . ?

_refine_diff_density_max         0.960
_refine_diff_density_min         -0.813
_refine_diff_density_rms         0.098

_shelxl_version_number           2014-3

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

data_cmpnd_7Sb
_database_code_depnum_ccdc_archive 'CCDC 1485795'
_audit_update_record             
;
2016-07-19 deposited with the CCDC.
2016-08-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H29 N O2 Rh S, F6 Sb'
_chemical_formula_sum            'C21 H29 F6 N O2 Rh S Sb'
_chemical_formula_weight         698.17

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'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'

_cell_length_a                   12.326(3)
_cell_length_b                   11.038(3)
_cell_length_c                   19.034(5)
_cell_angle_alpha                90
_cell_angle_beta                 103.541(4)
_cell_angle_gamma                90
_cell_volume                     2517.8(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3679
_cell_measurement_theta_min      2.201
_cell_measurement_theta_max      24.505

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.842
_exptl_crystal_F_000             1376
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.317
_exptl_crystal_size_mid          0.094
_exptl_crystal_size_min          0.058
_exptl_absorpt_coefficient_mu    1.874
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.465
_exptl_absorpt_correction_T_max  0.602
_exptl_absorpt_process_details   
;
Absorption corrections were performed
with Twinabs program 2008/2.
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX DUO CCD system'
_diffrn_measurement_method       'narrow ω frames'
_diffrn_detector_area_resol_mean 8.26
_diffrn_reflns_number            9393
_diffrn_reflns_av_unetI/netI     0.0889
_diffrn_reflns_av_R_equivalents  0.0956
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.699
_diffrn_reflns_theta_max         20.700
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.574
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.574
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.567
_reflns_number_total             9393
_reflns_number_gt                7326
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.871
_reflns_Friedel_fraction_max     0.997
_reflns_Friedel_fraction_full    0.560

_reflns_special_details          
;
 _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       'SMART in APEX2 v. 2008.4 (Bruker AXS, 2008)'
_computing_cell_refinement       'SAINT+ in APEX2 v. 2008.4 (Bruker AXS, 2008)'
_computing_data_reduction        'SAINT+ in APEX2 v. 2008.4 (Bruker AXS, 2008)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP program, SHELXTL v6.12, Bruker2000'
_computing_publication_material  'XCIF program, PLATON(Spek, 1998)'

_refine_special_details          
;Refined as a 2-component twin.

 The crystals obtained are formed by very weakly diffracting yellow needles. Several
 crystals were tested in order to select one with the highest intensity; unfortunately
 they did not show significant intensity over theta = 20 degrees. 

 The selected crystal did not show relevant intensity over theta=24.7 
 degrees. Moreover, an analysis of the preliminar data pointed out the existence of a twin,
 with two detected components, with main contribution associated to one domain (twin ratio
 0.879/0.121)

 In order to properly separate the contributions of both 
 domains and to minimize the noise, data integration has been performed considering both
 components, to a maximal resolution of theta=21 degrees.
 This restriction prevents an adequate refinement of the anisotropic displacement parameters 
 for the lighter atoms, unless a large number of bondind restrains were included. 
 Eventually, we decided to consider only Rh, Sb, S and non disordered F atoms to have anisotropic adp's. 

 The asymmetric unit cell is composed by two organometallic complex molecules
 and two SbF6 counterions. Some fluorine atoms of the counterions
 have been found to be disordered. They have been included in the model in two
 sets of positions and refined with complementary ocuppancy factors.

 All the hydrogen atoms have been included in the model in calculated positions
 and isotropically refined with a riding model., 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)+23.0940P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.04(3)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         9393
_refine_ls_number_parameters     360
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0885
_refine_ls_R_factor_gt           0.0606
_refine_ls_wR_factor_ref         0.1269
_refine_ls_wR_factor_gt          0.1136
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.003
_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 0.21506(15) 0.24584(19) 0.36978(9) 0.0188(5) Uani 1 1 d . . . . .
S1 S 0.3048(6) 0.3138(6) 0.2789(4) 0.0286(18) Uani 1 1 d . . . . .
N1 N 0.0788(15) 0.3204(18) 0.3011(10) 0.018(5) Uiso 1 1 d . . . . .
H1A H 0.0152 0.2976 0.3141 0.021 Uiso 1 1 calc R U . . .
H1B H 0.0833 0.4027 0.3027 0.021 Uiso 1 1 calc R U . . .
O1 O 0.1540(13) 0.1039(14) 0.2994(8) 0.021(4) Uiso 1 1 d . . . . .
O2 O 0.0588(14) 0.0660(16) 0.1865(9) 0.033(5) Uiso 1 1 d . . . . .
C1 C 0.291(2) 0.353(2) 0.4625(15) 0.022(7) Uiso 1 1 d . . . . .
C2 C 0.3578(18) 0.244(3) 0.4614(11) 0.024(6) Uiso 1 1 d . . . . .
C3 C 0.291(2) 0.144(2) 0.4640(15) 0.026(8) Uiso 1 1 d . . . . .
C4 C 0.1849(19) 0.184(3) 0.4706(13) 0.021(6) Uiso 1 1 d . . . . .
C5 C 0.182(2) 0.313(2) 0.4693(14) 0.023(7) Uiso 1 1 d . . . . .
C6 C 0.328(2) 0.481(2) 0.4622(16) 0.031(8) Uiso 1 1 d . . . . .
H6A H 0.3694 0.4922 0.4244 0.046 Uiso 1 1 calc R U . . .
H6B H 0.3770 0.5011 0.5094 0.046 Uiso 1 1 calc R U . . .
H6C H 0.2632 0.5351 0.4528 0.046 Uiso 1 1 calc R U . . .
C7 C 0.4792(18) 0.247(3) 0.4579(12) 0.032(6) Uiso 1 1 d . . . . .
H7A H 0.4948 0.3222 0.4351 0.048 Uiso 1 1 calc R U . . .
H7B H 0.4947 0.1776 0.4295 0.048 Uiso 1 1 calc R U . . .
H7C H 0.5266 0.2420 0.5070 0.048 Uiso 1 1 calc R U . . .
C8 C 0.329(3) 0.015(2) 0.4648(17) 0.039(8) Uiso 1 1 d . . . . .
H8A H 0.2744 -0.0320 0.4297 0.058 Uiso 1 1 calc R U . . .
H8B H 0.3364 -0.0191 0.5132 0.058 Uiso 1 1 calc R U . . .
H8C H 0.4016 0.0117 0.4520 0.058 Uiso 1 1 calc R U . . .
C9 C 0.093(2) 0.101(3) 0.4790(16) 0.037(8) Uiso 1 1 d . . . . .
H9A H 0.1182 0.0507 0.5223 0.055 Uiso 1 1 calc R U . . .
H9B H 0.0722 0.0479 0.4364 0.055 Uiso 1 1 calc R U . . .
H9C H 0.0277 0.1482 0.4836 0.055 Uiso 1 1 calc R U . . .
C10 C 0.091(2) 0.396(2) 0.4743(15) 0.032(8) Uiso 1 1 d . . . . .
H10A H 0.0198 0.3519 0.4623 0.047 Uiso 1 1 calc R U . . .
H10B H 0.0885 0.4630 0.4403 0.047 Uiso 1 1 calc R U . . .
H10C H 0.1035 0.4277 0.5236 0.047 Uiso 1 1 calc R U . . .
C11 C 0.095(2) 0.136(2) 0.2361(14) 0.025(7) Uiso 1 1 d . . . . .
C12 C 0.078(2) 0.275(2) 0.2264(13) 0.027(7) Uiso 1 1 d . . . . .
C13 C 0.180(2) 0.326(2) 0.2045(14) 0.031(7) Uiso 1 1 d . . . . .
H13A H 0.1667 0.4122 0.1905 0.037 Uiso 1 1 calc R U . . .
H13B H 0.1919 0.2811 0.1620 0.037 Uiso 1 1 calc R U . . .
C14 C 0.376(2) 0.177(2) 0.2572(13) 0.034(7) Uiso 1 1 d . . . . .
H14A H 0.4470 0.1675 0.2936 0.040 Uiso 1 1 calc R U . . .
H14B H 0.3287 0.1055 0.2614 0.040 Uiso 1 1 calc R U . . .
C15 C 0.3995(19) 0.176(2) 0.1833(12) 0.025(6) Uiso 1 1 d . . . . .
C16 C 0.384(2) 0.076(3) 0.1433(15) 0.043(8) Uiso 1 1 d . . . . .
H16 H 0.3513 0.0081 0.1609 0.051 Uiso 1 1 calc R U . . .
C17 C 0.412(2) 0.065(3) 0.0784(16) 0.046(9) Uiso 1 1 d . . . . .
H17 H 0.3991 -0.0084 0.0519 0.056 Uiso 1 1 calc R U . . .
C18 C 0.458(2) 0.162(2) 0.0526(14) 0.035(7) Uiso 1 1 d . . . . .
H18 H 0.4775 0.1550 0.0073 0.042 Uiso 1 1 calc R U . . .
C19 C 0.478(2) 0.268(3) 0.0895(16) 0.061(9) Uiso 1 1 d . . . . .
H19 H 0.5101 0.3352 0.0710 0.073 Uiso 1 1 calc R U . . .
C20 C 0.448(3) 0.273(3) 0.1571(17) 0.067(10) Uiso 1 1 d . . . . .
H20 H 0.4610 0.3458 0.1848 0.080 Uiso 1 1 calc R U . . .
C21 C -0.027(2) 0.304(2) 0.1695(13) 0.031(7) Uiso 1 1 d . . . . .
H21A H -0.0209 0.2719 0.1227 0.047 Uiso 1 1 calc R U . . .
H21B H -0.0920 0.2677 0.1831 0.047 Uiso 1 1 calc R U . . .
H21C H -0.0375 0.3925 0.1657 0.047 Uiso 1 1 calc R U . . .
Rh51 Rh 0.12082(15) 0.2508(2) 0.82587(9) 0.0205(5) Uani 1 1 d . . . . .
S51 S 0.1195(6) 0.3335(6) 0.7094(4) 0.0257(17) Uani 1 1 d . . . . .
N51 N -0.0443(15) 0.3129(18) 0.7995(10) 0.023(5) Uiso 1 1 d . . . . .
H51A H -0.0830 0.2820 0.8306 0.027 Uiso 1 1 calc R U . . .
H51B H -0.0462 0.3952 0.8018 0.027 Uiso 1 1 calc R U . . .
O51 O 0.0304(13) 0.1064(14) 0.7682(8) 0.020(4) Uiso 1 1 d . . . . .
O52 O -0.1190(14) 0.0698(15) 0.6802(9) 0.031(5) Uiso 1 1 d . . . . .
C51 C 0.235(2) 0.368(2) 0.8982(14) 0.024(7) Uiso 1 1 d . . . . .
C52 C 0.2980(19) 0.272(2) 0.8736(12) 0.019(6) Uiso 1 1 d . . . . .
C53 C 0.258(2) 0.157(3) 0.8919(14) 0.031(8) Uiso 1 1 d . . . . .
C54 C 0.176(2) 0.181(3) 0.9353(13) 0.024(7) Uiso 1 1 d . . . . .
C55 C 0.162(2) 0.311(3) 0.9371(15) 0.029(7) Uiso 1 1 d . . . . .
C56 C 0.249(2) 0.498(2) 0.8896(14) 0.031(7) Uiso 1 1 d . . . . .
H56A H 0.1822 0.5401 0.8967 0.047 Uiso 1 1 calc R U . . .
H56B H 0.2584 0.5146 0.8408 0.047 Uiso 1 1 calc R U . . .
H56C H 0.3145 0.5263 0.9253 0.047 Uiso 1 1 calc R U . . .
C57 C 0.389(2) 0.304(3) 0.8373(16) 0.054(9) Uiso 1 1 d . . . . .
H57A H 0.4419 0.2370 0.8418 0.081 Uiso 1 1 calc R U . . .
H57B H 0.4277 0.3768 0.8601 0.081 Uiso 1 1 calc R U . . .
H57C H 0.3567 0.3207 0.7860 0.081 Uiso 1 1 calc R U . . .
C58 C 0.302(2) 0.036(3) 0.8760(15) 0.040(8) Uiso 1 1 d . . . . .
H58A H 0.2604 -0.0283 0.8939 0.059 Uiso 1 1 calc R U . . .
H58B H 0.2923 0.0271 0.8237 0.059 Uiso 1 1 calc R U . . .
H58C H 0.3810 0.0301 0.9000 0.059 Uiso 1 1 calc R U . . .
C59 C 0.119(2) 0.084(2) 0.9699(16) 0.039(8) Uiso 1 1 d . . . . .
H59A H 0.0485 0.1165 0.9779 0.058 Uiso 1 1 calc R U . . .
H59B H 0.1673 0.0603 1.0162 0.058 Uiso 1 1 calc R U . . .
H59C H 0.1031 0.0138 0.9378 0.058 Uiso 1 1 calc R U . . .
C60 C 0.085(2) 0.370(2) 0.9748(15) 0.033(7) Uiso 1 1 d . . . . .
H60A H 0.0535 0.4424 0.9481 0.050 Uiso 1 1 calc R U . . .
H60B H 0.1256 0.3926 1.0236 0.050 Uiso 1 1 calc R U . . .
H60C H 0.0247 0.3136 0.9778 0.050 Uiso 1 1 calc R U . . .
C61 C -0.060(2) 0.137(2) 0.7243(14) 0.026(7) Uiso 1 1 d . . . . .
C62 C -0.0925(19) 0.271(2) 0.7258(12) 0.021(6) Uiso 1 1 d . . . . .
C63 C -0.0305(19) 0.344(2) 0.6784(13) 0.025(7) Uiso 1 1 d . . . . .
H63A H -0.0531 0.4299 0.6781 0.030 Uiso 1 1 calc R U . . .
H63B H -0.0529 0.3133 0.6282 0.030 Uiso 1 1 calc R U . . .
C64 C 0.1478(18) 0.213(2) 0.6508(12) 0.028(6) Uiso 1 1 d . . . . .
H64A H 0.1148 0.1361 0.6632 0.033 Uiso 1 1 calc R U . . .
H64B H 0.1117 0.2325 0.6000 0.033 Uiso 1 1 calc R U . . .
C65 C 0.2713(17) 0.195(2) 0.6578(12) 0.021(6) Uiso 1 1 d . . . . .
C66 C 0.318(2) 0.084(3) 0.6737(15) 0.042(8) Uiso 1 1 d . . . . .
H66 H 0.2731 0.0181 0.6820 0.050 Uiso 1 1 calc R U . . .
C67 C 0.432(3) 0.065(3) 0.6779(17) 0.060(10) Uiso 1 1 d . . . . .
H67 H 0.4647 -0.0130 0.6880 0.073 Uiso 1 1 calc R U . . .
C68 C 0.495(3) 0.166(3) 0.6667(15) 0.053(9) Uiso 1 1 d . . . . .
H68 H 0.5724 0.1567 0.6703 0.063 Uiso 1 1 calc R U . . .
C69 C 0.449(2) 0.275(3) 0.6510(15) 0.047(9) Uiso 1 1 d . . . . .
H69 H 0.4939 0.3422 0.6436 0.057 Uiso 1 1 calc R U . . .
C70 C 0.337(2) 0.290(2) 0.6458(14) 0.037(8) Uiso 1 1 d . . . . .
H70 H 0.3041 0.3670 0.6336 0.045 Uiso 1 1 calc R U . . .
C71 C -0.2180(18) 0.292(2) 0.7022(13) 0.024(7) Uiso 1 1 d . . . . .
H71A H -0.2455 0.2622 0.6526 0.036 Uiso 1 1 calc R U . . .
H71B H -0.2552 0.2474 0.7346 0.036 Uiso 1 1 calc R U . . .
H71C H -0.2342 0.3783 0.7042 0.036 Uiso 1 1 calc R U . . .
Sb1 Sb 0.76246(18) 0.2052(2) 0.33940(15) 0.0664(8) Uani 1 1 d . . . . .
F1A F 0.847(4) 0.322(4) 0.388(3) 0.090(15) Uiso 0.56(3) 1 d . . P A 1
F2A F 0.679(3) 0.081(3) 0.2731(18) 0.071(12) Uiso 0.56(3) 1 d . . P A 1
F3A F 0.895(4) 0.134(4) 0.345(3) 0.109(18) Uiso 0.56(3) 1 d . . P A 1
F4A F 0.632(2) 0.276(3) 0.3455(17) 0.039(9) Uiso 0.56(3) 1 d . . P A 1
F5A F 0.792(3) 0.103(4) 0.411(2) 0.085(14) Uiso 0.56(3) 1 d . . P A 1
F6A F 0.737(3) 0.300(3) 0.2491(19) 0.063(12) Uiso 0.56(3) 1 d . . P A 1
F1B F 0.854(4) 0.339(4) 0.348(3) 0.056(14) Uiso 0.44(3) 1 d . . P A 2
F2B F 0.680(5) 0.083(5) 0.368(3) 0.11(2) Uiso 0.44(3) 1 d . . P A 2
F3B F 0.891(3) 0.147(4) 0.304(2) 0.048(12) Uiso 0.44(3) 1 d . . P A 2
F4B F 0.663(7) 0.306(7) 0.376(4) 0.14(3) Uiso 0.44(3) 1 d . . P A 2
F5B F 0.812(4) 0.222(6) 0.448(3) 0.13(2) Uiso 0.44(3) 1 d . . P A 2
F6B F 0.716(5) 0.187(8) 0.249(4) 0.13(2) Uiso 0.44(3) 1 d . . P A 2
Sb2 Sb 0.73834(16) 0.1863(2) 0.91596(11) 0.0436(6) Uani 1 1 d . . . . .
F7 F 0.8511(13) 0.1773(17) 1.0000(8) 0.056(5) Uani 1 1 d . . . . .
F8 F 0.6318(12) 0.198(3) 0.8316(9) 0.108(10) Uani 1 1 d . . . . .
F9 F 0.8355(13) 0.1138(14) 0.8639(8) 0.045(5) Uani 1 1 d . . . . .
F10 F 0.6459(14) 0.262(2) 0.9671(9) 0.082(6) Uani 1 1 d . . . . .
F11 F 0.6882(17) 0.0333(19) 0.9338(10) 0.085(7) Uani 1 1 d . . . . .
F12 F 0.7959(17) 0.3344(16) 0.8980(10) 0.071(6) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 N1 2.044(18) . ?
Rh1 O1 2.084(16) . ?
Rh1 C3 2.14(3) . ?
Rh1 C4 2.15(2) . ?
Rh1 C1 2.15(3) . ?
Rh1 C5 2.16(3) . ?
Rh1 C2 2.17(2) . ?
Rh1 S1 2.382(7) . ?
S1 C13 1.84(3) . ?
S1 C14 1.84(3) . ?
N1 C12 1.50(3) . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
O1 C11 1.30(3) . ?
O2 C11 1.22(3) . ?
C1 C5 1.44(4) . ?
C1 C2 1.46(4) . ?
C1 C6 1.49(3) . ?
C2 C3 1.38(4) . ?
C2 C7 1.51(3) . ?
C3 C4 1.42(4) . ?
C3 C8 1.50(4) . ?
C4 C5 1.42(3) . ?
C4 C9 1.50(4) . ?
C5 C10 1.47(4) . ?
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 1.56(3) . ?
C12 C21 1.52(3) . ?
C12 C13 1.52(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.50(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.33(4) . ?
C15 C20 1.38(4) . ?
C16 C17 1.36(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.35(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.36(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.42(4) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
Rh51 N51 2.094(18) . ?
Rh51 O51 2.100(16) . ?
Rh51 C53 2.12(3) . ?
Rh51 C51 2.15(3) . ?
Rh51 C55 2.16(3) . ?
Rh51 C52 2.17(2) . ?
Rh51 C54 2.18(3) . ?
Rh51 S51 2.393(7) . ?
S51 C63 1.81(2) . ?
S51 C64 1.83(2) . ?
N51 C62 1.46(3) . ?
N51 H51A 0.9100 . ?
N51 H51B 0.9100 . ?
O51 C61 1.27(3) . ?
O52 C61 1.23(3) . ?
C51 C55 1.44(4) . ?
C51 C52 1.45(3) . ?
C51 C56 1.46(4) . ?
C52 C53 1.43(4) . ?
C52 C57 1.49(3) . ?
C53 C54 1.47(3) . ?
C53 C58 1.50(4) . ?
C54 C55 1.44(3) . ?
C54 C59 1.51(4) . ?
C55 C60 1.47(3) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.54(3) . ?
C62 C71 1.52(3) . ?
C62 C63 1.53(3) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.51(3) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C66 1.36(4) . ?
C65 C70 1.38(3) . ?
C66 C67 1.40(4) . ?
C66 H66 0.9500 . ?
C67 C68 1.41(4) . ?
C67 H67 0.9500 . ?
C68 C69 1.33(4) . ?
C68 H68 0.9500 . ?
C69 C70 1.37(4) . ?
C69 H69 0.9500 . ?
C70 H70 0.9500 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
Sb1 F6B 1.70(7) . ?
Sb1 F5A 1.74(4) . ?
Sb1 F1A 1.78(4) . ?
Sb1 F3A 1.79(5) . ?
Sb1 F4A 1.82(3) . ?
Sb1 F1B 1.84(4) . ?
Sb1 F2B 1.84(6) . ?
Sb1 F4B 1.91(8) . ?
Sb1 F6A 1.97(4) . ?
Sb1 F3B 1.97(4) . ?
Sb1 F2A 1.98(3) . ?
Sb1 F5B 2.01(6) . ?
Sb2 F8 1.825(16) . ?
Sb2 F12 1.845(19) . ?
Sb2 F11 1.857(19) . ?
Sb2 F7 1.860(15) . ?
Sb2 F10 1.861(17) . ?
Sb2 F9 1.901(15) . ?

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 O1 76.9(7) . . ?
N1 Rh1 C3 151.8(9) . . ?
O1 Rh1 C3 99.6(8) . . ?
N1 Rh1 C4 114.2(8) . . ?
O1 Rh1 C4 103.0(8) . . ?
C3 Rh1 C4 38.6(10) . . ?
N1 Rh1 C1 115.8(9) . . ?
O1 Rh1 C1 164.7(8) . . ?
C3 Rh1 C1 65.2(9) . . ?
C4 Rh1 C1 64.8(10) . . ?
N1 Rh1 C5 97.4(9) . . ?
O1 Rh1 C5 135.1(8) . . ?
C3 Rh1 C5 65.1(10) . . ?
C4 Rh1 C5 38.5(8) . . ?
C1 Rh1 C5 39.2(10) . . ?
N1 Rh1 C2 155.2(9) . . ?
O1 Rh1 C2 127.9(9) . . ?
C3 Rh1 C2 37.4(10) . . ?
C4 Rh1 C2 63.7(9) . . ?
C1 Rh1 C2 39.7(10) . . ?
C5 Rh1 C2 65.2(9) . . ?
N1 Rh1 S1 82.0(5) . . ?
O1 Rh1 S1 85.9(5) . . ?
C3 Rh1 S1 126.0(7) . . ?
C4 Rh1 S1 162.8(6) . . ?
C1 Rh1 S1 103.7(7) . . ?
C5 Rh1 S1 138.1(7) . . ?
C2 Rh1 S1 99.2(6) . . ?
C13 S1 C14 104.1(12) . . ?
C13 S1 Rh1 97.8(8) . . ?
C14 S1 Rh1 103.3(8) . . ?
C12 N1 Rh1 107.2(14) . . ?
C12 N1 H1A 110.3 . . ?
Rh1 N1 H1A 110.3 . . ?
C12 N1 H1B 110.3 . . ?
Rh1 N1 H1B 110.3 . . ?
H1A N1 H1B 108.5 . . ?
C11 O1 Rh1 115.4(15) . . ?
C5 C1 C2 106(2) . . ?
C5 C1 C6 126(2) . . ?
C2 C1 C6 127(2) . . ?
C5 C1 Rh1 70.7(15) . . ?
C2 C1 Rh1 70.8(13) . . ?
C6 C1 Rh1 126.7(19) . . ?
C3 C2 C1 108.4(18) . . ?
C3 C2 C7 128(3) . . ?
C1 C2 C7 124(3) . . ?
C3 C2 Rh1 70.1(15) . . ?
C1 C2 Rh1 69.5(14) . . ?
C7 C2 Rh1 126.1(15) . . ?
C2 C3 C4 109(2) . . ?
C2 C3 C8 125(2) . . ?
C4 C3 C8 126(2) . . ?
C2 C3 Rh1 72.5(15) . . ?
C4 C3 Rh1 71.1(15) . . ?
C8 C3 Rh1 126(2) . . ?
C3 C4 C5 109(2) . . ?
C3 C4 C9 124(3) . . ?
C5 C4 C9 127(3) . . ?
C3 C4 Rh1 70.3(15) . . ?
C5 C4 Rh1 71.1(16) . . ?
C9 C4 Rh1 125.6(18) . . ?
C4 C5 C1 107(2) . . ?
C4 C5 C10 129(3) . . ?
C1 C5 C10 123(2) . . ?
C4 C5 Rh1 70.4(16) . . ?
C1 C5 Rh1 70.1(15) . . ?
C10 C5 Rh1 125.0(19) . . ?
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 . . ?
O2 C11 O1 125(2) . . ?
O2 C11 C12 121(2) . . ?
O1 C11 C12 114(2) . . ?
N1 C12 C21 115(2) . . ?
N1 C12 C13 108(2) . . ?
C21 C12 C13 110(2) . . ?
N1 C12 C11 104(2) . . ?
C21 C12 C11 111(2) . . ?
C13 C12 C11 107(2) . . ?
C12 C13 S1 111.0(17) . . ?
C12 C13 H13A 109.4 . . ?
S1 C13 H13A 109.4 . . ?
C12 C13 H13B 109.4 . . ?
S1 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
C15 C14 S1 115.1(19) . . ?
C15 C14 H14A 108.5 . . ?
S1 C14 H14A 108.5 . . ?
C15 C14 H14B 108.5 . . ?
S1 C14 H14B 108.5 . . ?
H14A C14 H14B 107.5 . . ?
C16 C15 C20 117(3) . . ?
C16 C15 C14 121(3) . . ?
C20 C15 C14 122(3) . . ?
C15 C16 C17 124(3) . . ?
C15 C16 H16 117.9 . . ?
C17 C16 H16 117.9 . . ?
C18 C17 C16 118(3) . . ?
C18 C17 H17 120.8 . . ?
C16 C17 H17 120.8 . . ?
C17 C18 C19 122(3) . . ?
C17 C18 H18 119.0 . . ?
C19 C18 H18 119.0 . . ?
C18 C19 C20 117(3) . . ?
C18 C19 H19 121.5 . . ?
C20 C19 H19 121.5 . . ?
C15 C20 C19 121(3) . . ?
C15 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
C12 C21 H21A 109.5 . . ?
C12 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C12 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N51 Rh51 O51 75.9(7) . . ?
N51 Rh51 C53 153.5(9) . . ?
O51 Rh51 C53 101.0(9) . . ?
N51 Rh51 C51 114.3(9) . . ?
O51 Rh51 C51 167.4(8) . . ?
C53 Rh51 C51 66.6(10) . . ?
N51 Rh51 C55 97.2(9) . . ?
O51 Rh51 C55 135.9(9) . . ?
C53 Rh51 C55 66.3(10) . . ?
C51 Rh51 C55 39.0(10) . . ?
N51 Rh51 C52 153.0(9) . . ?
O51 Rh51 C52 131.1(8) . . ?
C53 Rh51 C52 38.9(10) . . ?
C51 Rh51 C52 39.2(9) . . ?
C55 Rh51 C52 65.0(9) . . ?
N51 Rh51 C54 114.5(8) . . ?
O51 Rh51 C54 103.9(9) . . ?
C53 Rh51 C54 39.9(9) . . ?
C51 Rh51 C54 65.7(10) . . ?
C55 Rh51 C54 38.9(9) . . ?
C52 Rh51 C54 65.1(9) . . ?
N51 Rh51 S51 81.8(5) . . ?
O51 Rh51 S51 85.3(5) . . ?
C53 Rh51 S51 124.5(7) . . ?
C51 Rh51 S51 103.0(7) . . ?
C55 Rh51 S51 137.7(8) . . ?
C52 Rh51 S51 97.8(6) . . ?
C54 Rh51 S51 162.7(6) . . ?
C63 S51 C64 100.0(11) . . ?
C63 S51 Rh51 96.4(8) . . ?
C64 S51 Rh51 109.1(8) . . ?
C62 N51 Rh51 106.3(13) . . ?
C62 N51 H51A 110.5 . . ?
Rh51 N51 H51A 110.5 . . ?
C62 N51 H51B 110.5 . . ?
Rh51 N51 H51B 110.5 . . ?
H51A N51 H51B 108.7 . . ?
C61 O51 Rh51 114.6(15) . . ?
C55 C51 C52 107(2) . . ?
C55 C51 C56 126(2) . . ?
C52 C51 C56 127(2) . . ?
C55 C51 Rh51 70.8(15) . . ?
C52 C51 Rh51 71.1(14) . . ?
C56 C51 Rh51 126.3(19) . . ?
C53 C52 C51 109.0(19) . . ?
C53 C52 C57 132(2) . . ?
C51 C52 C57 119(2) . . ?
C53 C52 Rh51 68.7(15) . . ?
C51 C52 Rh51 69.7(14) . . ?
C57 C52 Rh51 128.5(18) . . ?
C52 C53 C54 107(2) . . ?
C52 C53 C58 125(2) . . ?
C54 C53 C58 127(2) . . ?
C52 C53 Rh51 72.4(14) . . ?
C54 C53 Rh51 72.0(15) . . ?
C58 C53 Rh51 126(2) . . ?
C55 C54 C53 107(2) . . ?
C55 C54 C59 128(3) . . ?
C53 C54 C59 125(3) . . ?
C55 C54 Rh51 70.1(17) . . ?
C53 C54 Rh51 68.1(14) . . ?
C59 C54 Rh51 126.3(18) . . ?
C51 C55 C54 109(2) . . ?
C51 C55 C60 128(2) . . ?
C54 C55 C60 123(3) . . ?
C51 C55 Rh51 70.2(15) . . ?
C54 C55 Rh51 71.0(17) . . ?
C60 C55 Rh51 126(2) . . ?
C51 C56 H56A 109.5 . . ?
C51 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C51 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C52 C57 H57A 109.5 . . ?
C52 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C52 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C53 C58 H58A 109.5 . . ?
C53 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C53 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C54 C59 H59A 109.5 . . ?
C54 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C54 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C55 C60 H60A 109.5 . . ?
C55 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C55 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O52 C61 O51 125(2) . . ?
O52 C61 C62 119(2) . . ?
O51 C61 C62 116(2) . . ?
N51 C62 C71 113.2(19) . . ?
N51 C62 C63 104.7(19) . . ?
C71 C62 C63 111(2) . . ?
N51 C62 C61 106(2) . . ?
C71 C62 C61 113(2) . . ?
C63 C62 C61 109(2) . . ?
C62 C63 S51 112.8(17) . . ?
C62 C63 H63A 109.0 . . ?
S51 C63 H63A 109.0 . . ?
C62 C63 H63B 109.0 . . ?
S51 C63 H63B 109.0 . . ?
H63A C63 H63B 107.8 . . ?
C65 C64 S51 112.0(17) . . ?
C65 C64 H64A 109.2 . . ?
S51 C64 H64A 109.2 . . ?
C65 C64 H64B 109.2 . . ?
S51 C64 H64B 109.2 . . ?
H64A C64 H64B 107.9 . . ?
C66 C65 C70 119(2) . . ?
C66 C65 C64 120(2) . . ?
C70 C65 C64 120(2) . . ?
C65 C66 C67 121(3) . . ?
C65 C66 H66 119.4 . . ?
C67 C66 H66 119.4 . . ?
C66 C67 C68 117(3) . . ?
C66 C67 H67 121.6 . . ?
C68 C67 H67 121.6 . . ?
C69 C68 C67 122(3) . . ?
C69 C68 H68 118.8 . . ?
C67 C68 H68 118.8 . . ?
C68 C69 C70 119(3) . . ?
C68 C69 H69 120.5 . . ?
C70 C69 H69 120.5 . . ?
C69 C70 C65 122(3) . . ?
C69 C70 H70 119.2 . . ?
C65 C70 H70 119.2 . . ?
C62 C71 H71A 109.5 . . ?
C62 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C62 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
F5A Sb1 F1A 95(2) . . ?
F5A Sb1 F3A 69(2) . . ?
F1A Sb1 F3A 83(2) . . ?
F5A Sb1 F4A 104.8(16) . . ?
F1A Sb1 F4A 94.2(17) . . ?
F3A Sb1 F4A 173(2) . . ?
F6B Sb1 F1B 104(3) . . ?
F6B Sb1 F2B 98(3) . . ?
F1B Sb1 F2B 158(3) . . ?
F6B Sb1 F4B 110(3) . . ?
F1B Sb1 F4B 86(3) . . ?
F2B Sb1 F4B 83(3) . . ?
F5A Sb1 F6A 170.7(17) . . ?
F1A Sb1 F6A 91.1(19) . . ?
F3A Sb1 F6A 104(2) . . ?
F4A Sb1 F6A 82.0(14) . . ?
F6B Sb1 F3B 74(2) . . ?
F1B Sb1 F3B 76.4(18) . . ?
F2B Sb1 F3B 114(2) . . ?
F4B Sb1 F3B 163(3) . . ?
F5A Sb1 F2A 91.7(17) . . ?
F1A Sb1 F2A 171.0(19) . . ?
F3A Sb1 F2A 93.7(19) . . ?
F4A Sb1 F2A 90.3(14) . . ?
F6A Sb1 F2A 81.8(13) . . ?
F6B Sb1 F5B 178(3) . . ?
F1B Sb1 F5B 79(2) . . ?
F2B Sb1 F5B 80(3) . . ?
F4B Sb1 F5B 69(3) . . ?
F3B Sb1 F5B 108(2) . . ?
F8 Sb2 F12 90.2(11) . . ?
F8 Sb2 F11 91.3(11) . . ?
F12 Sb2 F11 176.7(9) . . ?
F8 Sb2 F7 177.6(8) . . ?
F12 Sb2 F7 87.9(9) . . ?
F11 Sb2 F7 90.5(8) . . ?
F8 Sb2 F10 91.5(8) . . ?
F12 Sb2 F10 90.5(9) . . ?
F11 Sb2 F10 92.4(10) . . ?
F7 Sb2 F10 90.0(7) . . ?
F8 Sb2 F9 89.0(8) . . ?
F12 Sb2 F9 87.7(7) . . ?
F11 Sb2 F9 89.4(8) . . ?
F7 Sb2 F9 89.4(7) . . ?
F10 Sb2 F9 178.1(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 C1 C2 C3 3(3) . . . . ?
C6 C1 C2 C3 178(3) . . . . ?
Rh1 C1 C2 C3 -59.5(17) . . . . ?
C5 C1 C2 C7 -177(2) . . . . ?
C6 C1 C2 C7 -2(4) . . . . ?
Rh1 C1 C2 C7 120(2) . . . . ?
C5 C1 C2 Rh1 62.1(18) . . . . ?
C6 C1 C2 Rh1 -122(3) . . . . ?
C1 C2 C3 C4 -3(3) . . . . ?
C7 C2 C3 C4 177(2) . . . . ?
Rh1 C2 C3 C4 -62.2(19) . . . . ?
C1 C2 C3 C8 -179(3) . . . . ?
C7 C2 C3 C8 1(4) . . . . ?
Rh1 C2 C3 C8 122(3) . . . . ?
C1 C2 C3 Rh1 59.2(15) . . . . ?
C7 C2 C3 Rh1 -121(2) . . . . ?
C2 C3 C4 C5 2(3) . . . . ?
C8 C3 C4 C5 178(3) . . . . ?
Rh1 C3 C4 C5 -61(2) . . . . ?
C2 C3 C4 C9 -177(2) . . . . ?
C8 C3 C4 C9 0(4) . . . . ?
Rh1 C3 C4 C9 120(3) . . . . ?
C2 C3 C4 Rh1 63.0(19) . . . . ?
C8 C3 C4 Rh1 -121(3) . . . . ?
C3 C4 C5 C1 -1(3) . . . . ?
C9 C4 C5 C1 178(2) . . . . ?
Rh1 C4 C5 C1 -60.8(19) . . . . ?
C3 C4 C5 C10 180(3) . . . . ?
C9 C4 C5 C10 -1(5) . . . . ?
Rh1 C4 C5 C10 120(3) . . . . ?
C3 C4 C5 Rh1 60.2(19) . . . . ?
C9 C4 C5 Rh1 -121(3) . . . . ?
C2 C1 C5 C4 -1(3) . . . . ?
C6 C1 C5 C4 -177(3) . . . . ?
Rh1 C1 C5 C4 61(2) . . . . ?
C2 C1 C5 C10 178(2) . . . . ?
C6 C1 C5 C10 2(4) . . . . ?
Rh1 C1 C5 C10 -119(3) . . . . ?
C2 C1 C5 Rh1 -62.2(16) . . . . ?
C6 C1 C5 Rh1 122(3) . . . . ?
Rh1 O1 C11 O2 175(2) . . . . ?
Rh1 O1 C11 C12 -3(3) . . . . ?
Rh1 N1 C12 C21 170.6(16) . . . . ?
Rh1 N1 C12 C13 -65(2) . . . . ?
Rh1 N1 C12 C11 48(2) . . . . ?
O2 C11 C12 N1 152(2) . . . . ?
O1 C11 C12 N1 -30(3) . . . . ?
O2 C11 C12 C21 27(3) . . . . ?
O1 C11 C12 C21 -154(2) . . . . ?
O2 C11 C12 C13 -93(3) . . . . ?
O1 C11 C12 C13 85(3) . . . . ?
N1 C12 C13 S1 44(2) . . . . ?
C21 C12 C13 S1 170.8(17) . . . . ?
C11 C12 C13 S1 -68(2) . . . . ?
C14 S1 C13 C12 98.8(19) . . . . ?
Rh1 S1 C13 C12 -7.1(19) . . . . ?
C13 S1 C14 C15 54(2) . . . . ?
Rh1 S1 C14 C15 156.1(16) . . . . ?
S1 C14 C15 C16 -138(2) . . . . ?
S1 C14 C15 C20 48(3) . . . . ?
C20 C15 C16 C17 0(4) . . . . ?
C14 C15 C16 C17 -175(3) . . . . ?
C15 C16 C17 C18 0(5) . . . . ?
C16 C17 C18 C19 0(5) . . . . ?
C17 C18 C19 C20 0(5) . . . . ?
C16 C15 C20 C19 1(4) . . . . ?
C14 C15 C20 C19 175(3) . . . . ?
C18 C19 C20 C15 -1(5) . . . . ?
C55 C51 C52 C53 4(3) . . . . ?
C56 C51 C52 C53 -179(3) . . . . ?
Rh51 C51 C52 C53 -57.5(17) . . . . ?
C55 C51 C52 C57 -174(2) . . . . ?
C56 C51 C52 C57 2(4) . . . . ?
Rh51 C51 C52 C57 124(2) . . . . ?
C55 C51 C52 Rh51 62.0(18) . . . . ?
C56 C51 C52 Rh51 -122(3) . . . . ?
C51 C52 C53 C54 -6(3) . . . . ?
C57 C52 C53 C54 173(3) . . . . ?
Rh51 C52 C53 C54 -63.9(18) . . . . ?
C51 C52 C53 C58 -180(3) . . . . ?
C57 C52 C53 C58 -1(5) . . . . ?
Rh51 C52 C53 C58 122(3) . . . . ?
C51 C52 C53 Rh51 58.1(17) . . . . ?
C57 C52 C53 Rh51 -123(3) . . . . ?
C52 C53 C54 C55 5(3) . . . . ?
C58 C53 C54 C55 179(3) . . . . ?
Rh51 C53 C54 C55 -59(2) . . . . ?
C52 C53 C54 C59 -176(2) . . . . ?
C58 C53 C54 C59 -2(4) . . . . ?
Rh51 C53 C54 C59 120(3) . . . . ?
C52 C53 C54 Rh51 64.1(18) . . . . ?
C58 C53 C54 Rh51 -122(3) . . . . ?
C52 C51 C55 C54 -1(3) . . . . ?
C56 C51 C55 C54 -178(3) . . . . ?
Rh51 C51 C55 C54 61(2) . . . . ?
C52 C51 C55 C60 177(3) . . . . ?
C56 C51 C55 C60 1(5) . . . . ?
Rh51 C51 C55 C60 -120(3) . . . . ?
C52 C51 C55 Rh51 -62.2(17) . . . . ?
C56 C51 C55 Rh51 121(3) . . . . ?
C53 C54 C55 C51 -2(3) . . . . ?
C59 C54 C55 C51 179(2) . . . . ?
Rh51 C54 C55 C51 -60(2) . . . . ?
C53 C54 C55 C60 179(2) . . . . ?
C59 C54 C55 C60 0(5) . . . . ?
Rh51 C54 C55 C60 121(3) . . . . ?
C53 C54 C55 Rh51 58.2(19) . . . . ?
C59 C54 C55 Rh51 -121(3) . . . . ?
Rh51 O51 C61 O52 172(2) . . . . ?
Rh51 O51 C61 C62 -5(3) . . . . ?
Rh51 N51 C62 C71 170.9(16) . . . . ?
Rh51 N51 C62 C63 -67.9(19) . . . . ?
Rh51 N51 C62 C61 47.0(19) . . . . ?
O52 C61 C62 N51 154(2) . . . . ?
O51 C61 C62 N51 -29(3) . . . . ?
O52 C61 C62 C71 30(3) . . . . ?
O51 C61 C62 C71 -153(2) . . . . ?
O52 C61 C62 C63 -94(3) . . . . ?
O51 C61 C62 C63 83(3) . . . . ?
N51 C62 C63 S51 52(2) . . . . ?
C71 C62 C63 S51 174.7(16) . . . . ?
C61 C62 C63 S51 -60(2) . . . . ?
C64 S51 C63 C62 96.6(19) . . . . ?
Rh51 S51 C63 C62 -14.1(18) . . . . ?
C63 S51 C64 C65 172.4(17) . . . . ?
Rh51 S51 C64 C65 -87.2(17) . . . . ?
S51 C64 C65 C66 126(2) . . . . ?
S51 C64 C65 C70 -57(3) . . . . ?
C70 C65 C66 C67 0(4) . . . . ?
C64 C65 C66 C67 178(3) . . . . ?
C65 C66 C67 C68 1(5) . . . . ?
C66 C67 C68 C69 -1(5) . . . . ?
C67 C68 C69 C70 0(5) . . . . ?
C68 C69 C70 C65 1(4) . . . . ?
C66 C65 C70 C69 -1(4) . . . . ?
C64 C65 C70 C69 -179(2) . . . . ?

_refine_diff_density_max         0.943
_refine_diff_density_min         -1.110
_refine_diff_density_rms         0.202

_shelxl_version_number           2014-3


# start Validation Reply Form
_vrf_THETM01_cmpnd_7Sb           
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: A 2theta=42 degrees resolution cut off has been used 
in the integration process in order to decrease the noise contribution 
to the intensities of this weakly diffracting sample and to obtain
a proper decorrelation of the twin components.
;
_vrf_PLAT201_cmpnd_7Sb           
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         48 Report
RESPONSE: The reflection data does not allow obtaining a meaninful 
anisotropic model unless a large number of restraints were included
in the refinement, We have decided to anisotropically describe the
adps only for Rh, Sb, S and non-disordered F atoms. 

;
# end Validation Reply Form

_exptl_crystal_recrystallization_method 
'Slow diffusion of diethylther into methanolic solution of the compound'
####################################################################### 
# 
# 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_cmpnd_9
_database_code_depnum_ccdc_archive 'CCDC 1485796'
_audit_update_record             
;
2016-06-15 deposited with the CCDC.
2016-08-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H34 N O4 Rh S'
_chemical_formula_sum            'C25 H34 N O4 Rh S'
_chemical_formula_weight         547.50

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 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'
'-x+1/2, y+1/2, -z'
'-x, -y, z'

_cell_length_a                   17.4802(10)
_cell_length_b                   19.3568(11)
_cell_length_c                   7.4057(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2505.8(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6224
_cell_measurement_theta_min      2.329
_cell_measurement_theta_max      27.729

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_F_000             1136
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.216
_exptl_crystal_size_mid          0.136
_exptl_crystal_size_min          0.067
_exptl_absorpt_coefficient_mu    0.795
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5386
_exptl_absorpt_correction_T_max  0.9281
_exptl_absorpt_process_details   
;
 SADABS: Area-Detector Absorption Correction. (1996) Bruker-AXS 
 within APEX2 package.
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX DUO CCD system'
_diffrn_measurement_method       'narrow ω frames'
_diffrn_detector_area_resol_mean 8.26
_diffrn_reflns_number            19421
_diffrn_reflns_av_unetI/netI     0.0735
_diffrn_reflns_av_R_equivalents  0.0713
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.104
_diffrn_reflns_theta_max         29.464
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.922
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6432
_reflns_number_gt                5536
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.732
_reflns_Friedel_fraction_max     0.894
_reflns_Friedel_fraction_full    1.000

_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       'SMART in APEX2 v. 2008.4 (Bruker AXS, 2008)'
_computing_cell_refinement       'SAINT+ in APEX2 v. 2008.4 (Bruker AXS, 2008)'
_computing_data_reduction        'SAINT+ in APEX2 v. 2008.4 (Bruker AXS, 2008)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP program, SHELXTL v6.12, Bruker2000'
_computing_publication_material  'XCIF program, PLATON(Spek, 1998)'

_refine_special_details          
;
 The Cp* and a methyl groups have been found to be disordered.
 They have been included in the model in two sets of positions
 and isotropically refined with complementary occupancy factors
 (0.536/0.464)8) and (0.54/0.46(2)), respectively.

 All the hydrogen atoms have been shown in Fourier difference maps.
 Their free refinement leads to unrealistic thermal parameters and 
 bond lengths. Therefore, only H12 (the one bound to the
 carbon atom that is a stereogenic center) has been included in
 the model in a observed position and freely refined. The rest
 of the H atoms have been introduced in calculated positions and
 refined with a riding model.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0547P)²+0.0148P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2116 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.07(3)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         6432
_refine_ls_number_parameters     300
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0434
_refine_ls_wR_factor_ref         0.1064
_refine_ls_wR_factor_gt          0.0993
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_restrained_S_all      0.986
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.001

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 0.16593(2) 0.22111(2) 0.79273(6) 0.02476(11) Uani 1 1 d . . . . .
S S 0.08646(8) 0.13094(7) 0.9241(2) 0.0322(3) Uani 1 1 d . . . . .
N N 0.1844(2) 0.1422(2) 0.6046(7) 0.0289(10) Uani 1 1 d . . . . .
O1 O 0.07499(19) 0.23667(16) 0.6132(5) 0.0254(8) Uani 1 1 d . . . . .
O2 O 0.0052(2) 0.1800(2) 0.4096(6) 0.0388(10) Uani 1 1 d . . . . .
O3 O 0.2322(2) 0.04293(19) 0.4795(7) 0.0379(10) Uani 1 1 d . . . . .
O4 O 0.3111(2) 0.1247(2) 0.5950(10) 0.0662(19) Uani 1 1 d . . . . .
C1A C 0.1673(6) 0.3040(5) 0.9760(15) 0.0240(19) Uiso 0.536(9) 1 d . . P A 1
C2A C 0.2154(6) 0.2502(5) 1.0458(14) 0.024(2) Uiso 0.536(9) 1 d . . P A 1
C3A C 0.2768(6) 0.2384(5) 0.9262(16) 0.027(2) Uiso 0.536(9) 1 d . . P A 1
C6A C 0.0983(7) 0.3344(7) 1.063(2) 0.048(3) Uiso 0.536(9) 1 d . . P A 1
H6A1 H 0.0801 0.3033 1.1586 0.072 Uiso 0.536(9) 1 calc R U P A 1
H6A2 H 0.0580 0.3406 0.9728 0.072 Uiso 0.536(9) 1 calc R U P A 1
H6A3 H 0.1115 0.3793 1.1162 0.072 Uiso 0.536(9) 1 calc R U P A 1
C7A C 0.2059(7) 0.2125(6) 1.2227(19) 0.047(3) Uiso 0.536(9) 1 d . . P A 1
H7A1 H 0.2234 0.1647 1.2090 0.070 Uiso 0.536(9) 1 calc R U P A 1
H7A2 H 0.1518 0.2127 1.2577 0.070 Uiso 0.536(9) 1 calc R U P A 1
H7A3 H 0.2363 0.2355 1.3161 0.070 Uiso 0.536(9) 1 calc R U P A 1
C8A C 0.3430(7) 0.1897(6) 0.9591(18) 0.039(3) Uiso 0.536(9) 1 d . . P A 1
H8A1 H 0.3819 0.2130 1.0328 0.058 Uiso 0.536(9) 1 calc R U P A 1
H8A2 H 0.3655 0.1761 0.8432 0.058 Uiso 0.536(9) 1 calc R U P A 1
H8A3 H 0.3247 0.1486 1.0227 0.058 Uiso 0.536(9) 1 calc R U P A 1
C10A C 0.1693(6) 0.3797(5) 0.6856(18) 0.035(2) Uiso 0.536(9) 1 d . . P A 1
H10A H 0.2105 0.4087 0.6371 0.052 Uiso 0.536(9) 1 calc R U P A 1
H10B H 0.1357 0.4078 0.7619 0.052 Uiso 0.536(9) 1 calc R U P A 1
H10C H 0.1397 0.3601 0.5857 0.052 Uiso 0.536(9) 1 calc R U P A 1
C1B C 0.1501(6) 0.3259(6) 0.9193(17) 0.022(2) Uiso 0.464(9) 1 d . . P A 2
C2B C 0.1878(6) 0.2815(6) 1.0399(15) 0.019(2) Uiso 0.464(9) 1 d . . P A 2
C3B C 0.2557(7) 0.2552(6) 0.9636(18) 0.025(3) Uiso 0.464(9) 1 d . . P A 2
C6B C 0.0774(8) 0.3632(7) 0.949(2) 0.039(3) Uiso 0.464(9) 1 d . . P A 2
H6B1 H 0.0883 0.4109 0.9854 0.059 Uiso 0.464(9) 1 calc R U P A 2
H6B2 H 0.0481 0.3401 1.0440 0.059 Uiso 0.464(9) 1 calc R U P A 2
H6B3 H 0.0476 0.3634 0.8367 0.059 Uiso 0.464(9) 1 calc R U P A 2
C7B C 0.1603(8) 0.2631(7) 1.229(2) 0.048(4) Uiso 0.464(9) 1 d . . P A 2
H7B1 H 0.1777 0.2164 1.2597 0.072 Uiso 0.464(9) 1 calc R U P A 2
H7B2 H 0.1043 0.2648 1.2323 0.072 Uiso 0.464(9) 1 calc R U P A 2
H7B3 H 0.1813 0.2962 1.3156 0.072 Uiso 0.464(9) 1 calc R U P A 2
C8B C 0.3146(7) 0.2082(6) 1.045(2) 0.039(3) Uiso 0.464(9) 1 d . . P A 2
H8B1 H 0.3009 0.1980 1.1701 0.059 Uiso 0.464(9) 1 calc R U P A 2
H8B2 H 0.3648 0.2308 1.0413 0.059 Uiso 0.464(9) 1 calc R U P A 2
H8B3 H 0.3167 0.1651 0.9754 0.059 Uiso 0.464(9) 1 calc R U P A 2
C10B C 0.1820(8) 0.3734(6) 0.600(2) 0.033(3) Uiso 0.464(9) 1 d D . P A 2
H10D H 0.1266 0.3782 0.5841 0.050 Uiso 0.464(9) 1 calc R U P A 2
H10E H 0.2036 0.3494 0.4949 0.050 Uiso 0.464(9) 1 calc R U P A 2
H10F H 0.2053 0.4192 0.6104 0.050 Uiso 0.464(9) 1 calc R U P A 2
C4 C 0.2662(3) 0.2870(2) 0.7806(8) 0.0269(10) Uani 1 1 d . . . . .
C5 C 0.1998(3) 0.3281(3) 0.7850(11) 0.0396(14) Uani 1 1 d D . . . .
C9 C 0.3248(4) 0.2893(3) 0.6335(11) 0.0504(18) Uani 1 1 d . . . . .
H9A H 0.3090 0.2588 0.5348 0.076 Uiso 1 1 calc R U . . .
H9B H 0.3742 0.2740 0.6811 0.076 Uiso 1 1 calc R U . . .
H9C H 0.3294 0.3367 0.5883 0.076 Uiso 1 1 calc R U . . .
C11 C 0.0580(3) 0.1830(3) 0.5188(8) 0.0260(11) Uani 1 1 d . . . . .
C12 C 0.1069(3) 0.1188(3) 0.5589(8) 0.0263(11) Uani 1 1 d . . . . .
C13 C 0.0724(3) 0.0806(2) 0.7183(10) 0.0331(12) Uani 1 1 d . . . . .
H13A H 0.0970 0.0348 0.7313 0.040 Uiso 1 1 calc R U . . .
H13B H 0.0170 0.0732 0.6976 0.040 Uiso 1 1 calc R U . . .
C14 C -0.0065(3) 0.1734(3) 0.9569(9) 0.0342(13) Uani 1 1 d . . . . .
H14A H -0.0051 0.1997 1.0714 0.041 Uiso 1 1 calc R U . . .
H14B H -0.0147 0.2069 0.8576 0.041 Uiso 1 1 calc R U . . .
C15 C -0.0733(3) 0.1238(3) 0.9622(8) 0.0307(12) Uani 1 1 d . . . . .
C16 C -0.0863(3) 0.0820(3) 1.1120(8) 0.0305(12) Uani 1 1 d . . . . .
H16 H -0.0515 0.0831 1.2105 0.037 Uiso 1 1 calc R U . . .
C17 C -0.1495(3) 0.0389(3) 1.1191(9) 0.0364(14) Uani 1 1 d . . . . .
H17 H -0.1585 0.0110 1.2226 0.044 Uiso 1 1 calc R U . . .
C18 C -0.1997(3) 0.0367(3) 0.9735(11) 0.0410(16) Uani 1 1 d . . . . .
H18 H -0.2433 0.0074 0.9775 0.049 Uiso 1 1 calc R U . . .
C19 C -0.1866(3) 0.0768(3) 0.8245(10) 0.0397(15) Uani 1 1 d . . . . .
H19 H -0.2207 0.0748 0.7247 0.048 Uiso 1 1 calc R U . . .
C20 C -0.1236(3) 0.1204(3) 0.8193(9) 0.0366(14) Uani 1 1 d . . . . .
H20 H -0.1150 0.1483 0.7156 0.044 Uiso 1 1 calc R U . . .
C21 C 0.2405(3) 0.0987(3) 0.5580(10) 0.0328(14) Uani 1 1 d . . . . .
C22 C 0.3796(4) 0.0836(3) 0.5524(17) 0.067(3) Uani 1 1 d . . . . .
C23A C 0.4449(7) 0.1280(6) 0.664(2) 0.046(4) Uiso 0.54(2) 1 d . . P B 3
H23A H 0.4456 0.1757 0.6202 0.069 Uiso 0.54(2) 1 calc R U P B 3
H23B H 0.4953 0.1069 0.6452 0.069 Uiso 0.54(2) 1 calc R U P B 3
H23C H 0.4326 0.1276 0.7932 0.069 Uiso 0.54(2) 1 calc R U P B 3
C23B C 0.4478(8) 0.1328(7) 0.546(2) 0.040(4) Uiso 0.46(2) 1 d . . P B 4
H23D H 0.4408 0.1658 0.4466 0.060 Uiso 0.46(2) 1 calc R U P B 4
H23E H 0.4948 0.1064 0.5262 0.060 Uiso 0.46(2) 1 calc R U P B 4
H23F H 0.4514 0.1580 0.6603 0.060 Uiso 0.46(2) 1 calc R U P B 4
C24 C 0.3806(4) 0.0188(3) 0.6636(12) 0.053(2) Uani 1 1 d . . . . .
H24A H 0.3774 0.0308 0.7919 0.079 Uiso 1 1 calc R U . . .
H24B H 0.4283 -0.0065 0.6411 0.079 Uiso 1 1 calc R U . . .
H24C H 0.3369 -0.0103 0.6306 0.079 Uiso 1 1 calc R U . . .
C25 C 0.3859(5) 0.0678(5) 0.3523(16) 0.091(4) Uani 1 1 d . . . . .
H25A H 0.3404 0.0424 0.3129 0.137 Uiso 1 1 calc R U . . .
H25B H 0.4316 0.0398 0.3302 0.137 Uiso 1 1 calc R U . . .
H25C H 0.3897 0.1112 0.2846 0.137 Uiso 1 1 calc R U . . .
H12 H 0.107(3) 0.089(3) 0.456(9) 0.029(16) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh N 2.093(5) . ?
Rh O1 2.094(3) . ?
Rh C1A 2.102(9) . ?
Rh C3B 2.121(12) . ?
Rh C2A 2.139(10) . ?
Rh C5 2.155(5) . ?
Rh C4 2.170(4) . ?
Rh C3A 2.202(10) . ?
Rh C2B 2.205(10) . ?
Rh C1B 2.252(11) . ?
Rh S 2.4337(13) . ?
S C13 1.826(7) . ?
S C14 1.837(6) . ?
N C21 1.337(7) . ?
N C12 1.467(6) . ?
O1 C11 1.287(6) . ?
O2 C11 1.229(7) . ?
O3 C21 1.234(7) . ?
O4 C21 1.362(7) . ?
O4 C22 1.472(8) . ?
C1A C2A 1.436(14) . ?
C1A C6A 1.489(16) . ?
C1A C5 1.594(13) . ?
C2A C3A 1.411(15) . ?
C2A C7A 1.508(17) . ?
C3A C4 1.443(12) . ?
C3A C8A 1.512(15) . ?
C6A H6A1 0.9800 . ?
C6A H6A2 0.9800 . ?
C6A H6A3 0.9800 . ?
C7A H7A1 0.9800 . ?
C7A H7A2 0.9800 . ?
C7A H7A3 0.9800 . ?
C8A H8A1 0.9800 . ?
C8A H8A2 0.9800 . ?
C8A H8A3 0.9800 . ?
C10A C5 1.349(13) . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C10A H10C 0.9800 . ?
C1B C5 1.321(13) . ?
C1B C2B 1.404(15) . ?
C1B C6B 1.478(16) . ?
C2B C3B 1.409(17) . ?
C2B C7B 1.520(18) . ?
C3B C4 1.500(14) . ?
C3B C8B 1.500(17) . ?
C6B H6B1 0.9800 . ?
C6B H6B2 0.9800 . ?
C6B H6B3 0.9800 . ?
C7B H7B1 0.9800 . ?
C7B H7B2 0.9800 . ?
C7B H7B3 0.9800 . ?
C8B H8B1 0.9800 . ?
C8B H8B2 0.9800 . ?
C8B H8B3 0.9800 . ?
C10B C5 1.657(15) . ?
C10B H10D 0.9800 . ?
C10B H10E 0.9800 . ?
C10B H10F 0.9800 . ?
C4 C5 1.408(7) . ?
C4 C9 1.496(8) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C11 C12 1.537(7) . ?
C12 C13 1.519(9) . ?
C12 H12 0.96(6) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.514(7) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C20 1.377(9) . ?
C15 C16 1.391(8) . ?
C16 C17 1.386(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.391(10) . ?
C17 H17 0.9500 . ?
C18 C19 1.368(10) . ?
C18 H18 0.9500 . ?
C19 C20 1.389(8) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C22 C24 1.500(11) . ?
C22 C25 1.516(15) . ?
C22 C23B 1.527(15) . ?
C22 C23A 1.651(15) . ?
C23A H23A 0.9800 . ?
C23A H23B 0.9800 . ?
C23A H23C 0.9800 . ?
C23B H23D 0.9800 . ?
C23B H23E 0.9800 . ?
C23B H23F 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?

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
N Rh O1 78.42(15) . . ?
N Rh C1A 170.3(3) . . ?
O1 Rh C1A 108.0(4) . . ?
N Rh C3B 120.7(4) . . ?
O1 Rh C3B 153.6(3) . . ?
N Rh C2A 135.5(3) . . ?
O1 Rh C2A 145.6(3) . . ?
C1A Rh C2A 39.6(4) . . ?
N Rh C5 129.9(2) . . ?
O1 Rh C5 93.0(2) . . ?
C1A Rh C5 44.0(4) . . ?
C3B Rh C5 60.9(4) . . ?
C2A Rh C5 70.1(3) . . ?
N Rh C4 106.10(19) . . ?
O1 Rh C4 120.16(18) . . ?
C1A Rh C4 64.4(3) . . ?
C3B Rh C4 40.9(4) . . ?
C2A Rh C4 63.6(3) . . ?
C5 Rh C4 38.0(2) . . ?
N Rh C3A 105.9(3) . . ?
O1 Rh C3A 158.7(3) . . ?
C1A Rh C3A 65.4(4) . . ?
C2A Rh C3A 37.9(4) . . ?
C5 Rh C3A 67.9(3) . . ?
C4 Rh C3A 38.5(3) . . ?
N Rh C2B 155.9(3) . . ?
O1 Rh C2B 125.6(3) . . ?
C3B Rh C2B 37.9(5) . . ?
C5 Rh C2B 57.7(4) . . ?
C4 Rh C2B 65.3(3) . . ?
N Rh C1B 162.5(4) . . ?
O1 Rh C1B 92.4(3) . . ?
C3B Rh C1B 64.0(5) . . ?
C5 Rh C1B 34.8(3) . . ?
C4 Rh C1B 65.6(3) . . ?
C2B Rh C1B 36.7(4) . . ?
N Rh S 80.24(13) . . ?
O1 Rh S 85.62(10) . . ?
C1A Rh S 107.2(3) . . ?
C3B Rh S 114.0(3) . . ?
C2A Rh S 93.9(3) . . ?
C5 Rh S 148.95(19) . . ?
C4 Rh S 154.07(16) . . ?
C3A Rh S 115.6(3) . . ?
C2B Rh S 98.4(3) . . ?
C1B Rh S 114.2(3) . . ?
C13 S C14 103.3(3) . . ?
C13 S Rh 97.26(19) . . ?
C14 S Rh 103.67(18) . . ?
C21 N C12 115.1(4) . . ?
C21 N Rh 138.1(4) . . ?
C12 N Rh 103.7(3) . . ?
C11 O1 Rh 113.8(3) . . ?
C21 O4 C22 119.6(5) . . ?
C2A C1A C6A 127.2(11) . . ?
C2A C1A C5 108.9(8) . . ?
C6A C1A C5 123.9(10) . . ?
C2A C1A Rh 71.6(6) . . ?
C6A C1A Rh 124.9(8) . . ?
C5 C1A Rh 69.8(4) . . ?
C3A C2A C1A 109.7(9) . . ?
C3A C2A C7A 123.4(9) . . ?
C1A C2A C7A 126.9(10) . . ?
C3A C2A Rh 73.5(6) . . ?
C1A C2A Rh 68.8(6) . . ?
C7A C2A Rh 126.1(7) . . ?
C2A C3A C4 105.4(8) . . ?
C2A C3A C8A 125.6(10) . . ?
C4 C3A C8A 128.7(10) . . ?
C2A C3A Rh 68.6(6) . . ?
C4 C3A Rh 69.5(5) . . ?
C8A C3A Rh 130.6(8) . . ?
C1A C6A H6A1 109.5 . . ?
C1A C6A H6A2 109.5 . . ?
H6A1 C6A H6A2 109.5 . . ?
C1A C6A H6A3 109.5 . . ?
H6A1 C6A H6A3 109.5 . . ?
H6A2 C6A H6A3 109.5 . . ?
C2A C7A H7A1 109.5 . . ?
C2A C7A H7A2 109.5 . . ?
H7A1 C7A H7A2 109.5 . . ?
C2A C7A H7A3 109.5 . . ?
H7A1 C7A H7A3 109.5 . . ?
H7A2 C7A H7A3 109.5 . . ?
C3A C8A H8A1 109.5 . . ?
C3A C8A H8A2 109.5 . . ?
H8A1 C8A H8A2 109.5 . . ?
C3A C8A H8A3 109.5 . . ?
H8A1 C8A H8A3 109.5 . . ?
H8A2 C8A H8A3 109.5 . . ?
C5 C10A H10A 109.5 . . ?
C5 C10A H10B 109.5 . . ?
H10A C10A H10B 109.5 . . ?
C5 C10A H10C 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
C5 C1B C2B 101.0(9) . . ?
C5 C1B C6B 131.3(12) . . ?
C2B C1B C6B 127.5(11) . . ?
C5 C1B Rh 68.6(5) . . ?
C2B C1B Rh 69.8(6) . . ?
C6B C1B Rh 127.4(8) . . ?
C1B C2B C3B 111.1(10) . . ?
C1B C2B C7B 125.4(10) . . ?
C3B C2B C7B 123.4(12) . . ?
C1B C2B Rh 73.4(6) . . ?
C3B C2B Rh 67.8(6) . . ?
C7B C2B Rh 125.8(8) . . ?
C2B C3B C4 108.6(9) . . ?
C2B C3B C8B 129.5(12) . . ?
C4 C3B C8B 121.8(11) . . ?
C2B C3B Rh 74.3(7) . . ?
C4 C3B Rh 71.3(5) . . ?
C8B C3B Rh 123.9(9) . . ?
C1B C6B H6B1 109.5 . . ?
C1B C6B H6B2 109.5 . . ?
H6B1 C6B H6B2 109.5 . . ?
C1B C6B H6B3 109.5 . . ?
H6B1 C6B H6B3 109.5 . . ?
H6B2 C6B H6B3 109.5 . . ?
C2B C7B H7B1 109.5 . . ?
C2B C7B H7B2 109.5 . . ?
H7B1 C7B H7B2 109.5 . . ?
C2B C7B H7B3 109.5 . . ?
H7B1 C7B H7B3 109.5 . . ?
H7B2 C7B H7B3 109.5 . . ?
C3B C8B H8B1 109.5 . . ?
C3B C8B H8B2 109.5 . . ?
H8B1 C8B H8B2 109.5 . . ?
C3B C8B H8B3 109.5 . . ?
H8B1 C8B H8B3 109.5 . . ?
H8B2 C8B H8B3 109.5 . . ?
C5 C10B H10D 109.5 . . ?
C5 C10B H10E 109.5 . . ?
H10D C10B H10E 109.5 . . ?
C5 C10B H10F 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
C5 C4 C3A 117.2(7) . . ?
C5 C4 C9 124.3(6) . . ?
C3A C4 C9 118.4(7) . . ?
C5 C4 C3B 96.3(7) . . ?
C9 C4 C3B 139.0(7) . . ?
C5 C4 Rh 70.4(3) . . ?
C3A C4 Rh 71.9(4) . . ?
C9 C4 Rh 126.9(4) . . ?
C3B C4 Rh 67.8(5) . . ?
C1B C5 C4 122.7(8) . . ?
C10A C5 C4 137.0(8) . . ?
C10A C5 C1A 124.0(8) . . ?
C4 C5 C1A 98.5(7) . . ?
C1B C5 C10B 121.2(8) . . ?
C4 C5 C10B 115.7(7) . . ?
C1B C5 Rh 76.6(5) . . ?
C10A C5 Rh 128.1(6) . . ?
C4 C5 Rh 71.5(3) . . ?
C1A C5 Rh 66.3(4) . . ?
C10B C5 Rh 118.6(6) . . ?
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 . . ?
O2 C11 O1 124.6(5) . . ?
O2 C11 C12 120.5(5) . . ?
O1 C11 C12 114.8(4) . . ?
N C12 C13 109.8(5) . . ?
N C12 C11 108.0(4) . . ?
C13 C12 C11 108.8(4) . . ?
N C12 H12 111(3) . . ?
C13 C12 H12 109(4) . . ?
C11 C12 H12 110(4) . . ?
C12 C13 S 109.5(3) . . ?
C12 C13 H13A 109.8 . . ?
S C13 H13A 109.8 . . ?
C12 C13 H13B 109.8 . . ?
S C13 H13B 109.8 . . ?
H13A C13 H13B 108.2 . . ?
C15 C14 S 113.7(4) . . ?
C15 C14 H14A 108.8 . . ?
S C14 H14A 108.8 . . ?
C15 C14 H14B 108.8 . . ?
S C14 H14B 108.8 . . ?
H14A C14 H14B 107.7 . . ?
C20 C15 C16 118.8(5) . . ?
C20 C15 C14 120.2(5) . . ?
C16 C15 C14 121.0(5) . . ?
C17 C16 C15 120.7(6) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C16 C17 C18 119.4(6) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 H17 120.3 . . ?
C19 C18 C17 120.2(5) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C18 C19 C20 120.0(6) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C15 C20 C19 120.9(6) . . ?
C15 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
O3 C21 N 125.8(5) . . ?
O3 C21 O4 121.7(5) . . ?
N C21 O4 112.3(5) . . ?
O4 C22 C24 110.1(7) . . ?
O4 C22 C25 112.2(8) . . ?
C24 C22 C25 111.6(7) . . ?
O4 C22 C23B 107.7(7) . . ?
C24 C22 C23B 122.0(9) . . ?
C25 C22 C23B 92.2(10) . . ?
O4 C22 C23A 99.9(7) . . ?
C24 C22 C23A 98.7(8) . . ?
C25 C22 C23A 123.0(9) . . ?
C22 C23A H23A 109.5 . . ?
C22 C23A H23B 109.5 . . ?
H23A C23A H23B 109.5 . . ?
C22 C23A H23C 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C22 C23B H23D 109.5 . . ?
C22 C23B H23E 109.5 . . ?
H23D C23B H23E 109.5 . . ?
C22 C23B H23F 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 C1A C2A C3A 2.4(10) . . . . ?
Rh C1A C2A C3A 62.4(7) . . . . ?
C6A C1A C2A C7A 0.4(17) . . . . ?
C5 C1A C2A C7A 179.9(9) . . . . ?
Rh C1A C2A C7A -120.0(10) . . . . ?
C6A C1A C2A Rh 120.3(11) . . . . ?
C5 C1A C2A Rh -60.1(6) . . . . ?
C1A C2A C3A C4 0.6(10) . . . . ?
C7A C2A C3A C4 -177.1(9) . . . . ?
Rh C2A C3A C4 60.2(6) . . . . ?
C1A C2A C3A C8A 174.9(10) . . . . ?
C7A C2A C3A C8A -2.7(16) . . . . ?
Rh C2A C3A C8A -125.5(10) . . . . ?
C1A C2A C3A Rh -59.6(7) . . . . ?
C7A C2A C3A Rh 122.7(10) . . . . ?
C5 C1B C2B C3B -4.7(11) . . . . ?
C6B C1B C2B C3B 179.7(11) . . . . ?
Rh C1B C2B C3B 57.5(8) . . . . ?
C5 C1B C2B C7B 175.4(10) . . . . ?
C6B C1B C2B C7B -0.3(18) . . . . ?
Rh C1B C2B C7B -122.5(11) . . . . ?
C5 C1B C2B Rh -62.1(6) . . . . ?
C6B C1B C2B Rh 122.2(11) . . . . ?
C1B C2B C3B C4 2.7(12) . . . . ?
C7B C2B C3B C4 -177.3(9) . . . . ?
Rh C2B C3B C4 63.5(7) . . . . ?
C1B C2B C3B C8B 178.0(11) . . . . ?
C7B C2B C3B C8B -2.1(19) . . . . ?
Rh C2B C3B C8B -121.2(13) . . . . ?
C1B C2B C3B Rh -60.8(8) . . . . ?
C7B C2B C3B Rh 119.2(11) . . . . ?
C2A C3A C4 C5 -3.9(10) . . . . ?
C8A C3A C4 C5 -178.0(9) . . . . ?
Rh C3A C4 C5 55.7(5) . . . . ?
C2A C3A C4 C9 177.6(6) . . . . ?
C8A C3A C4 C9 3.5(13) . . . . ?
Rh C3A C4 C9 -122.8(5) . . . . ?
C2A C3A C4 C3B 15.8(15) . . . . ?
C8A C3A C4 C3B -158(3) . . . . ?
Rh C3A C4 C3B 75.3(18) . . . . ?
C2A C3A C4 Rh -59.6(6) . . . . ?
C8A C3A C4 Rh 126.3(11) . . . . ?
C2B C3B C4 C5 0.4(9) . . . . ?
C8B C3B C4 C5 -175.3(10) . . . . ?
Rh C3B C4 C5 65.9(4) . . . . ?
C2B C3B C4 C3A -162(2) . . . . ?
C8B C3B C4 C3A 22.2(14) . . . . ?
Rh C3B C4 C3A -96.6(18) . . . . ?
C2B C3B C4 C9 173.3(7) . . . . ?
C8B C3B C4 C9 -2.5(16) . . . . ?
Rh C3B C4 C9 -121.3(8) . . . . ?
C2B C3B C4 Rh -65.4(8) . . . . ?
C8B C3B C4 Rh 118.9(11) . . . . ?
C2B C1B C5 C10A -169.9(8) . . . . ?
C6B C1B C5 C10A 5.4(14) . . . . ?
Rh C1B C5 C10A 127.0(6) . . . . ?
C2B C1B C5 C4 5.7(10) . . . . ?
C6B C1B C5 C4 -178.9(10) . . . . ?
Rh C1B C5 C4 -57.3(5) . . . . ?
C2B C1B C5 C1A 1.7(12) . . . . ?
C6B C1B C5 C1A 177(2) . . . . ?
Rh C1B C5 C1A -61.4(14) . . . . ?
C2B C1B C5 C10B 178.6(8) . . . . ?
C6B C1B C5 C10B -6.1(16) . . . . ?
Rh C1B C5 C10B 115.5(7) . . . . ?
C2B C1B C5 Rh 63.0(6) . . . . ?
C6B C1B C5 Rh -121.6(12) . . . . ?
C3A C4 C5 C1B 3.3(10) . . . . ?
C9 C4 C5 C1B -178.3(7) . . . . ?
C3B C4 C5 C1B -4.0(9) . . . . ?
Rh C4 C5 C1B 59.7(7) . . . . ?
C3A C4 C5 C10A 177.0(10) . . . . ?
C9 C4 C5 C10A -4.6(12) . . . . ?
C3B C4 C5 C10A 169.7(10) . . . . ?
Rh C4 C5 C10A -126.6(10) . . . . ?
C3A C4 C5 C1A 4.9(8) . . . . ?
C9 C4 C5 C1A -176.7(6) . . . . ?
C3B C4 C5 C1A -2.4(7) . . . . ?
Rh C4 C5 C1A 61.4(4) . . . . ?
C3A C4 C5 C10B -170.0(7) . . . . ?
C9 C4 C5 C10B 8.4(9) . . . . ?
C3B C4 C5 C10B -177.3(7) . . . . ?
Rh C4 C5 C10B -113.5(6) . . . . ?
C3A C4 C5 Rh -56.4(6) . . . . ?
C9 C4 C5 Rh 122.0(5) . . . . ?
C3B C4 C5 Rh -63.7(5) . . . . ?
C2A C1A C5 C1B 172.3(19) . . . . ?
C6A C1A C5 C1B -8.1(13) . . . . ?
Rh C1A C5 C1B 111.1(16) . . . . ?
C2A C1A C5 C10A -177.7(8) . . . . ?
C6A C1A C5 C10A 1.9(14) . . . . ?
Rh C1A C5 C10A 121.1(8) . . . . ?
C2A C1A C5 C4 -4.2(8) . . . . ?
C6A C1A C5 C4 175.4(9) . . . . ?
Rh C1A C5 C4 -65.4(4) . . . . ?
C2A C1A C5 C10B 167.7(11) . . . . ?
C6A C1A C5 C10B -12.7(17) . . . . ?
Rh C1A C5 C10B 106.4(12) . . . . ?
C2A C1A C5 Rh 61.2(6) . . . . ?
C6A C1A C5 Rh -119.2(10) . . . . ?
Rh O1 C11 O2 177.6(5) . . . . ?
Rh O1 C11 C12 0.8(6) . . . . ?
C21 N C12 C13 92.8(6) . . . . ?
Rh N C12 C13 -70.7(4) . . . . ?
C21 N C12 C11 -148.6(5) . . . . ?
Rh N C12 C11 47.8(5) . . . . ?
O2 C11 C12 N 149.1(5) . . . . ?
O1 C11 C12 N -33.9(6) . . . . ?
O2 C11 C12 C13 -91.8(6) . . . . ?
O1 C11 C12 C13 85.2(5) . . . . ?
N C12 C13 S 47.9(5) . . . . ?
C11 C12 C13 S -70.1(5) . . . . ?
C14 S C13 C12 100.0(4) . . . . ?
Rh S C13 C12 -6.0(4) . . . . ?
C13 S C14 C15 54.8(5) . . . . ?
Rh S C14 C15 155.8(4) . . . . ?
S C14 C15 C20 -107.6(6) . . . . ?
S C14 C15 C16 73.9(7) . . . . ?
C20 C15 C16 C17 -1.3(9) . . . . ?
C14 C15 C16 C17 177.2(5) . . . . ?
C15 C16 C17 C18 0.9(9) . . . . ?
C16 C17 C18 C19 0.2(9) . . . . ?
C17 C18 C19 C20 -0.8(9) . . . . ?
C16 C15 C20 C19 0.7(9) . . . . ?
C14 C15 C20 C19 -177.8(5) . . . . ?
C18 C19 C20 C15 0.4(9) . . . . ?
C12 N C21 O3 1.2(10) . . . . ?
Rh N C21 O3 156.9(5) . . . . ?
C12 N C21 O4 176.7(6) . . . . ?
Rh N C21 O4 -27.6(9) . . . . ?
C22 O4 C21 O3 -4.3(12) . . . . ?
C22 O4 C21 N 180.0(7) . . . . ?
C21 O4 C22 C24 -64.0(11) . . . . ?
C21 O4 C22 C25 60.9(10) . . . . ?
C21 O4 C22 C23B 160.8(10) . . . . ?
C21 O4 C22 C23A -167.2(8) . . . . ?

_refine_diff_density_max         0.703
_refine_diff_density_min         -1.088
_refine_diff_density_rms         0.093

_shelxl_version_number           2014-3

