# 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_3c
_database_code_depnum_ccdc_archive 'CCDC 960936'
_audit_update_record             
;
2016-02-01 deposited with the CCDC.
2016-03-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C96 H120 Cl8 F12 N6 O19 Rh4 S4'
_chemical_formula_weight         2713.45

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   20.953(4)
_cell_length_b                   15.154(3)
_cell_length_c                   35.765(7)
_cell_angle_alpha                90
_cell_angle_beta                 101.596(3)
_cell_angle_gamma                90
_cell_volume                     11124(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    7031
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      25.37

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_F_000             5512
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.936
_shelx_estimated_absorpt_T_min   0.929
_shelx_estimated_absorpt_T_max   0.946
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.633
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32280
_diffrn_reflns_av_unetI/netI     0.0837
_diffrn_reflns_av_R_equivalents  0.0765
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_theta_min         1.162
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.967
_reflns_number_total             9739
_reflns_number_gt                7535
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
  
 One OTf- anion was disordered and it was divided into two 
 parts (60:40). 25 DFIX, 8 ISOR and 1 DELU instructions were 
 used to restrain the disordered anion so that there were 74 
 restraints in the data. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
; 
 w=1/[σ²(Fo²)+(0.1254P)²+532.8917P] 
 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_number_reflns         9739
_refine_ls_number_parameters     656
_refine_ls_number_restraints     74
_refine_ls_R_factor_all          0.1489
_refine_ls_R_factor_gt           0.1272
_refine_ls_wR_factor_ref         0.3256
_refine_ls_wR_factor_gt          0.3125
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_restrained_S_all      1.092
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 1.000 -0.039 0.250 501.2 167.8
2 1.000 0.039 0.750 501.2 164.0
3 0.500 0.461 0.250 501.2 167.8
4 0.750 0.250 0.000 6.8 -0.9
5 0.250 0.250 0.500 6.8 -0.7
6 0.500 0.539 0.750 501.2 164.0
7 0.250 0.750 0.000 6.8 -0.9
8 0.750 0.750 0.500 6.8 -0.7
_platon_squeeze_details          
; 
 In asymmetric unit of this data, there were disordered 
 solvents (one dichloromethane and one diethyl ether 
 molecules) which could not be resrained properly. 
 Therefore, SQUEEZE algorithm was used to omit them. 
;

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 0.68675(5) 0.72972(8) 0.15445(3) 0.0380(3) Uani 1 1 d . . . . .
Rh2 Rh 0.81080(5) 0.55809(7) 0.05310(3) 0.0295(3) Uani 1 1 d . . . . .
N1 N 0.7262(7) 0.8579(9) 0.1674(4) 0.053(3) Uani 1 1 d . . . . .
N2 N 0.7636(6) 0.6817(9) 0.1977(3) 0.046(3) Uani 1 1 d . . . . .
N3 N 1.1014(5) 0.5752(8) 0.4064(3) 0.034(2) Uani 1 1 d . . . . .
O1 O 0.7622(4) 0.5896(6) 0.0999(2) 0.032(2) Uani 1 1 d . . . . .
O2 O 0.7912(5) 0.6946(6) 0.0644(3) 0.039(2) Uani 1 1 d . . . . .
O3 O 0.0613(9) 0.7997(11) -0.0137(5) 0.099(5) Uani 1 1 d . . . . .
O4 O 0.0792(11) 0.7251(15) 0.0450(6) 0.145(9) Uani 1 1 d . . . . .
O5 O -0.0242(8) 0.7182(9) 0.0059(4) 0.080(4) Uani 1 1 d . . . . .
S1 S 0.0334(3) 0.7650(3) 0.01677(14) 0.0651(12) Uani 1 1 d . . . . .
S2 S 0.6527(4) 0.8038(7) 0.3141(3) 0.057(2) Uani 0.6 1 d D . P A 1
O6 O 0.665(4) 0.725(2) 0.2949(14) 0.158(15) Uani 0.6 1 d D U P A 1
O7 O 0.6281(16) 0.784(2) 0.3489(6) 0.157(15) Uani 0.6 1 d D U P A 1
O8 O 0.6075(18) 0.864(3) 0.2915(8) 0.117(11) Uani 0.6 1 d D U P A 1
C42 C 0.7271(12) 0.861(2) 0.3282(10) 0.078(9) Uani 0.6 1 d D . P A 1
F4 F 0.718(5) 0.931(2) 0.3450(18) 0.126(13) Uani 0.6 1 d D U P A 1
F5 F 0.772(4) 0.810(6) 0.350(2) 0.212(15) Uani 0.6 1 d D . P A 1
F6 F 0.7540(14) 0.8789(19) 0.2986(8) 0.137(11) Uani 0.6 1 d D U P A 1
S2' S 0.6614(10) 0.8369(12) 0.3026(6) 0.097(7) Uani 0.4 1 d D U P B 2
O6' O 0.669(6) 0.750(3) 0.288(3) 0.158(15) Uani 0.4 1 d D . P B 2
O7' O 0.686(3) 0.865(5) 0.2702(15) 0.17(2) Uani 0.4 1 d D U P B 2
O8' O 0.601(2) 0.868(5) 0.3092(16) 0.117(11) Uani 0.4 1 d D . P B 2
C42' C 0.720(2) 0.838(3) 0.3460(10) 0.078(9) Uani 0.4 1 d D . P B 2
F4' F 0.723(8) 0.918(3) 0.354(3) 0.126(13) Uani 0.4 1 d D . P B 2
F5' F 0.777(5) 0.808(8) 0.342(3) 0.212(15) Uani 0.4 1 d D . P B 2
F6' F 0.701(2) 0.790(3) 0.3710(11) 0.136(15) Uani 0.4 1 d D U P B 2
F1 F -0.0298(7) 0.9156(9) 0.0164(4) 0.097(4) Uani 1 1 d . . . . .
F2 F -0.0246(7) 0.8451(9) 0.0674(4) 0.099(4) Uani 1 1 d . . . . .
F3 F 0.0600(7) 0.9075(11) 0.0581(5) 0.125(6) Uani 1 1 d . . . . .
C1 C 0.7148(9) 0.9111(11) 0.1947(5) 0.063(5) Uani 1 1 d . . . . .
H1 H 0.6814 0.8970 0.2082 0.076 Uiso 1 1 calc R U . . .
C2 C 0.7514(11) 0.9873(14) 0.2038(7) 0.079(6) Uani 1 1 d . . . . .
H2 H 0.7433 1.0226 0.2243 0.094 Uiso 1 1 calc R U . . .
C3 C 0.7969(12) 1.0134(15) 0.1855(8) 0.095(9) Uani 1 1 d . . . . .
H3 H 0.8197 1.0670 0.1924 0.114 Uiso 1 1 calc R U . . .
C4 C 0.8111(10) 0.9619(12) 0.1560(6) 0.069(5) Uani 1 1 d . . . . .
H4 H 0.8417 0.9792 0.1411 0.083 Uiso 1 1 calc R U . . .
C5 C 0.7748(8) 0.8788(10) 0.1497(4) 0.047(4) Uani 1 1 d . . . . .
C6 C 0.7873(8) 0.8149(9) 0.1211(5) 0.046(3) Uani 1 1 d . . . . .
H6 H 0.8185 0.8257 0.1057 0.055 Uiso 1 1 calc R U . . .
C7 C 0.7511(7) 0.7387(10) 0.1180(4) 0.039(3) Uani 1 1 d . . . . .
C8 C 0.7682(6) 0.6729(8) 0.0932(4) 0.033(3) Uani 1 1 d . . . . .
C9 C 0.8045(6) 0.6211(9) 0.1927(4) 0.037(3) Uani 1 1 d . . . . .
H9A H 0.7994 0.5937 0.1684 0.045 Uiso 1 1 calc R U . . .
C10 C 0.8556(6) 0.5945(10) 0.2215(4) 0.038(3) Uani 1 1 d . . . . .
H10 H 0.8852 0.5513 0.2160 0.046 Uiso 1 1 calc R U . . .
C11 C 0.8644(6) 0.6279(10) 0.2565(4) 0.035(3) Uani 1 1 d . . . . .
C12 C 0.8179(7) 0.6918(10) 0.2626(4) 0.043(4) Uani 1 1 d . . . . .
H12 H 0.8219 0.7187 0.2870 0.051 Uiso 1 1 calc R U . . .
C13 C 0.7685(7) 0.7143(9) 0.2343(4) 0.042(3) Uani 1 1 d . . . . .
H13 H 0.7361 0.7538 0.2394 0.051 Uiso 1 1 calc R U . . .
C14 C 0.9191(6) 0.5982(10) 0.2874(3) 0.036(3) Uani 1 1 d . . . . .
H14 H 0.9473 0.5544 0.2807 0.044 Uiso 1 1 calc R U . . .
C15 C 0.9321(7) 0.6256(11) 0.3220(4) 0.047(4) Uani 1 1 d . . . . .
H15 H 0.9014 0.6646 0.3294 0.057 Uiso 1 1 calc R U . . .
C16 C 1.0864(6) 0.5252(9) 0.3738(3) 0.033(3) Uani 1 1 d . . . . .
H16 H 1.1150 0.4785 0.3705 0.040 Uiso 1 1 calc R U . . .
C17 C 1.0331(7) 0.5391(9) 0.3462(4) 0.036(3) Uani 1 1 d . . . . .
H17 H 1.0261 0.5048 0.3234 0.044 Uiso 1 1 calc R U . . .
C18 C 0.9895(6) 0.6028(11) 0.3511(4) 0.042(3) Uani 1 1 d . . . . .
C19 C 1.0021(9) 0.6504(12) 0.3865(5) 0.061(5) Uani 1 1 d . . . . .
H19 H 0.9723 0.6936 0.3919 0.073 Uiso 1 1 calc R U . . .
C20 C 1.0581(8) 0.6321(10) 0.4123(4) 0.048(4) Uani 1 1 d . . . . .
H20 H 1.0658 0.6627 0.4360 0.058 Uiso 1 1 calc R U . . .
C21 C 0.5869(7) 0.7430(12) 0.1656(5) 0.053(4) Uani 1 1 d . . . . .
C22 C 0.5871(7) 0.7539(11) 0.1266(4) 0.049(4) Uani 1 1 d . . . . .
C23 C 0.6079(6) 0.6729(10) 0.1119(4) 0.037(3) Uani 1 1 d . . . . .
C24 C 0.6256(7) 0.6152(10) 0.1441(4) 0.042(3) Uani 1 1 d . . . . .
C25 C 0.6073(8) 0.6617(12) 0.1779(4) 0.050(4) Uani 1 1 d . . . . .
C26 C 0.5606(9) 0.8121(14) 0.1902(6) 0.071(5) Uani 1 1 d . . . . .
H26A H 0.5696 0.7927 0.2169 0.106 Uiso 1 1 calc R U . . .
H26B H 0.5135 0.8186 0.1812 0.106 Uiso 1 1 calc R U . . .
H26C H 0.5821 0.8688 0.1883 0.106 Uiso 1 1 calc R U . . .
C27 C 0.5614(9) 0.8318(13) 0.1018(5) 0.069(5) Uani 1 1 d . . . . .
H27A H 0.5684 0.8218 0.0759 0.103 Uiso 1 1 calc R U . . .
H27B H 0.5845 0.8854 0.1123 0.103 Uiso 1 1 calc R U . . .
H27C H 0.5147 0.8387 0.1012 0.103 Uiso 1 1 calc R U . . .
C28 C 0.6074(8) 0.6480(11) 0.0713(4) 0.052(4) Uani 1 1 d . . . . .
H28A H 0.5639 0.6271 0.0592 0.078 Uiso 1 1 calc R U . . .
H28B H 0.6393 0.6009 0.0706 0.078 Uiso 1 1 calc R U . . .
H28C H 0.6187 0.6996 0.0574 0.078 Uiso 1 1 calc R U . . .
C29 C 0.6432(10) 0.5249(12) 0.1442(6) 0.070(5) Uani 1 1 d . . . . .
H29A H 0.6091 0.4920 0.1269 0.105 Uiso 1 1 calc R U . . .
H29B H 0.6480 0.5012 0.1701 0.105 Uiso 1 1 calc R U . . .
H29C H 0.6845 0.5190 0.1356 0.105 Uiso 1 1 calc R U . . .
C30 C 0.6155(12) 0.6235(17) 0.2159(6) 0.091(7) Uani 1 1 d . . . . .
H30A H 0.6582 0.6402 0.2309 0.136 Uiso 1 1 calc R U . . .
H30B H 0.6127 0.5591 0.2138 0.136 Uiso 1 1 calc R U . . .
H30C H 0.5812 0.6455 0.2285 0.136 Uiso 1 1 calc R U . . .
C31 C 0.8062(7) 0.5568(10) -0.0065(4) 0.043(3) Uani 1 1 d . . . . .
C32 C 0.8517(6) 0.4916(9) 0.0106(4) 0.035(3) Uani 1 1 d . . . . .
C33 C 0.8204(7) 0.4288(8) 0.0309(4) 0.036(3) Uani 1 1 d . . . . .
C34 C 0.7501(8) 0.4545(12) 0.0230(6) 0.060(5) Uani 1 1 d . . . . .
C35 C 0.7445(8) 0.5334(13) 0.0012(5) 0.059(5) Uani 1 1 d . . . . .
C36 C 0.8239(10) 0.6364(11) -0.0280(4) 0.056(4) Uani 1 1 d . . . . .
H36A H 0.8672 0.6578 -0.0157 0.084 Uiso 1 1 calc R U . . .
H36B H 0.7917 0.6832 -0.0278 0.084 Uiso 1 1 calc R U . . .
H36C H 0.8243 0.6195 -0.0544 0.084 Uiso 1 1 calc R U . . .
C37 C 0.9240(7) 0.4909(11) 0.0097(5) 0.056(4) Uani 1 1 d . . . . .
H37A H 0.9306 0.4627 -0.0139 0.084 Uiso 1 1 calc R U . . .
H37B H 0.9477 0.4578 0.0318 0.084 Uiso 1 1 calc R U . . .
H37C H 0.9403 0.5516 0.0108 0.084 Uiso 1 1 calc R U . . .
C38 C 0.8475(11) 0.3533(12) 0.0521(7) 0.078(6) Uani 1 1 d . . . . .
H38A H 0.8338 0.2998 0.0372 0.117 Uiso 1 1 calc R U . . .
H38B H 0.8321 0.3507 0.0762 0.117 Uiso 1 1 calc R U . . .
H38C H 0.8951 0.3574 0.0574 0.117 Uiso 1 1 calc R U . . .
C39 C 0.7008(12) 0.4083(16) 0.0358(7) 0.092(8) Uani 1 1 d . . . . .
H39A H 0.6769 0.4488 0.0494 0.137 Uiso 1 1 calc R U . . .
H39B H 0.7201 0.3610 0.0531 0.137 Uiso 1 1 calc R U . . .
H39C H 0.6707 0.3828 0.0139 0.137 Uiso 1 1 calc R U . . .
C40 C 0.6821(9) 0.5841(19) -0.0154(6) 0.100(9) Uani 1 1 d . . . . .
H40A H 0.6594 0.5549 -0.0387 0.150 Uiso 1 1 calc R U . . .
H40B H 0.6932 0.6447 -0.0213 0.150 Uiso 1 1 calc R U . . .
H40C H 0.6537 0.5852 0.0033 0.150 Uiso 1 1 calc R U . . .
C41 C 0.0105(8) 0.8611(13) 0.0410(5) 0.057(4) Uani 1 1 d . . . . .
C43 C 0.6984(15) 0.144(2) 0.0959(10) 0.121(10) Uani 1 1 d . U . . .
H43A H 0.6678 0.1887 0.0824 0.146 Uiso 1 1 calc R U . . .
H43B H 0.7174 0.1669 0.1216 0.146 Uiso 1 1 calc R U . . .
Cl1 Cl 0.6550(3) 0.0412(4) 0.09996(19) 0.0975(18) Uani 1 1 d . . . . .
Cl2 Cl 0.7612(5) 0.1242(6) 0.0702(2) 0.139(3) Uani 1 1 d . . . . .
O9 O 0.5000 0.9382(10) 0.2500 0.066(5) Uani 1 2 d DS T P . .
H9 H 0.487(6) 0.908(8) 0.230(2) 0.02(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
Rh1 C7 2.060(14) . ?
Rh1 N1 2.125(14) . ?
Rh1 N2 2.125(12) . ?
Rh1 C24 2.145(14) . ?
Rh1 C22 2.157(14) . ?
Rh1 C23 2.185(13) . ?
Rh1 C21 2.216(14) . ?
Rh1 C25 2.258(17) . ?
Rh2 C31 2.113(13) . ?
Rh2 N3 2.116(11) 2_755 ?
Rh2 C35 2.118(14) . ?
Rh2 C33 2.138(12) . ?
Rh2 C32 2.141(12) . ?
Rh2 O2 2.162(9) . ?
Rh2 C34 2.166(15) . ?
Rh2 O1 2.180(8) . ?
Rh2 C8 2.529(13) . ?
N1 C1 1.33(2) . ?
N1 C5 1.34(2) . ?
N2 C9 1.295(17) . ?
N2 C13 1.381(17) . ?
N3 C20 1.300(18) . ?
N3 C16 1.372(17) . ?
N3 Rh2 2.116(11) 2_755 ?
O1 C8 1.295(16) . ?
O2 C8 1.267(16) . ?
O3 S1 1.436(16) . ?
O4 S1 1.385(19) . ?
O5 S1 1.387(14) . ?
S1 C41 1.81(2) . ?
S2 O6 1.431(17) . ?
S2 O8 1.437(17) . ?
S2 O7 1.471(17) . ?
S2 C42 1.765(18) . ?
C42 F4 1.25(3) . ?
C42 F6 1.33(3) . ?
C42 F5 1.34(4) . ?
S2' O8' 1.42(2) . ?
S2' O7' 1.42(2) . ?
S2' O6' 1.43(2) . ?
S2' C42' 1.78(2) . ?
C42' F4' 1.25(4) . ?
C42' F6' 1.28(4) . ?
C42' F5' 1.32(4) . ?
F1 C41 1.37(2) . ?
F2 C41 1.33(2) . ?
F3 C41 1.30(2) . ?
C1 C2 1.39(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.32(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.39(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.46(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.47(2) . ?
C6 C7 1.37(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.428(18) . ?
C9 C10 1.387(18) . ?
C9 H9A 0.9500 . ?
C10 C11 1.329(18) . ?
C10 H10 0.9500 . ?
C11 C12 1.421(17) . ?
C11 C14 1.493(18) . ?
C12 C13 1.340(19) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.280(19) . ?
C14 H14 0.9500 . ?
C15 C18 1.467(19) . ?
C15 H15 0.9500 . ?
C16 C17 1.351(18) . ?
C16 H16 0.9500 . ?
C17 C18 1.37(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.43(2) . ?
C19 C20 1.37(2) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C25 1.35(2) . ?
C21 C22 1.40(2) . ?
C21 C26 1.54(2) . ?
C22 C23 1.438(19) . ?
C22 C27 1.51(2) . ?
C23 C24 1.43(2) . ?
C23 C28 1.499(19) . ?
C24 C29 1.42(2) . ?
C24 C25 1.51(2) . ?
C25 C30 1.45(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C35 1.42(2) . ?
C31 C32 1.42(2) . ?
C31 C36 1.52(2) . ?
C32 C33 1.432(19) . ?
C32 C37 1.522(18) . ?
C33 C38 1.43(2) . ?
C33 C34 1.50(2) . ?
C34 C39 1.40(2) . ?
C34 C35 1.42(3) . ?
C35 C40 1.53(2) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C43 Cl2 1.78(3) . ?
C43 Cl1 1.83(3) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
O9 H9 0.84(2) . ?

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
C7 Rh1 N1 78.6(6) . . ?
C7 Rh1 N2 89.3(5) . . ?
N1 Rh1 N2 87.1(5) . . ?
C7 Rh1 C24 112.9(6) . . ?
N1 Rh1 C24 165.9(5) . . ?
N2 Rh1 C24 100.8(5) . . ?
C7 Rh1 C22 113.2(6) . . ?
N1 Rh1 C22 104.1(5) . . ?
N2 Rh1 C22 156.3(6) . . ?
C24 Rh1 C22 64.4(6) . . ?
C7 Rh1 C23 94.9(5) . . ?
N1 Rh1 C23 135.9(5) . . ?
N2 Rh1 C23 136.8(5) . . ?
C24 Rh1 C23 38.7(5) . . ?
C22 Rh1 C23 38.7(5) . . ?
C7 Rh1 C21 150.4(6) . . ?
N1 Rh1 C21 102.6(6) . . ?
N2 Rh1 C21 120.3(6) . . ?
C24 Rh1 C21 63.4(6) . . ?
C22 Rh1 C21 37.4(6) . . ?
C23 Rh1 C21 63.4(6) . . ?
C7 Rh1 C25 153.0(6) . . ?
N1 Rh1 C25 128.3(5) . . ?
N2 Rh1 C25 94.6(5) . . ?
C24 Rh1 C25 40.1(5) . . ?
C22 Rh1 C25 62.0(6) . . ?
C23 Rh1 C25 64.4(5) . . ?
C21 Rh1 C25 35.1(6) . . ?
C31 Rh2 N3 123.3(5) . 2_755 ?
C31 Rh2 C35 39.2(7) . . ?
N3 Rh2 C35 161.6(5) 2_755 . ?
C31 Rh2 C33 66.8(6) . . ?
N3 Rh2 C33 103.4(5) 2_755 . ?
C35 Rh2 C33 66.8(6) . . ?
C31 Rh2 C32 39.1(6) . . ?
N3 Rh2 C32 97.3(4) 2_755 . ?
C35 Rh2 C32 65.1(5) . . ?
C33 Rh2 C32 39.1(5) . . ?
C31 Rh2 O2 103.0(5) . . ?
N3 Rh2 O2 85.8(4) 2_755 . ?
C35 Rh2 O2 102.5(5) . . ?
C33 Rh2 O2 168.8(4) . . ?
C32 Rh2 O2 134.5(5) . . ?
C31 Rh2 C34 65.7(7) . . ?
N3 Rh2 C34 140.5(6) 2_755 . ?
C35 Rh2 C34 38.7(8) . . ?
C33 Rh2 C34 40.7(6) . . ?
C32 Rh2 C34 65.4(5) . . ?
O2 Rh2 C34 132.2(6) . . ?
C31 Rh2 O1 147.4(5) . . ?
N3 Rh2 O1 85.6(4) 2_755 . ?
C35 Rh2 O1 112.8(5) . . ?
C33 Rh2 O1 125.4(4) . . ?
C32 Rh2 O1 164.5(5) . . ?
O2 Rh2 O1 60.8(3) . . ?
C34 Rh2 O1 102.9(5) . . ?
C31 Rh2 C8 128.9(5) . . ?
N3 Rh2 C8 83.4(4) 2_755 . ?
C35 Rh2 C8 112.0(5) . . ?
C33 Rh2 C8 155.7(5) . . ?
C32 Rh2 C8 164.6(5) . . ?
O2 Rh2 C8 30.1(4) . . ?
C34 Rh2 C8 122.8(5) . . ?
O1 Rh2 C8 30.8(4) . . ?
C1 N1 C5 118.0(16) . . ?
C1 N1 Rh1 126.7(14) . . ?
C5 N1 Rh1 114.4(10) . . ?
C9 N2 C13 117.3(12) . . ?
C9 N2 Rh1 124.6(9) . . ?
C13 N2 Rh1 118.0(9) . . ?
C20 N3 C16 117.2(11) . . ?
C20 N3 Rh2 120.5(9) . 2_755 ?
C16 N3 Rh2 122.2(9) . 2_755 ?
C8 O1 Rh2 89.7(7) . . ?
C8 O2 Rh2 91.2(7) . . ?
O4 S1 O5 114.7(13) . . ?
O4 S1 O3 112.8(13) . . ?
O5 S1 O3 115.9(10) . . ?
O4 S1 C41 102.3(11) . . ?
O5 S1 C41 104.3(9) . . ?
O3 S1 C41 104.8(9) . . ?
O6 S2 O8 114.8(19) . . ?
O6 S2 O7 111.1(17) . . ?
O8 S2 O7 107.7(15) . . ?
O6 S2 C42 108(3) . . ?
O8 S2 C42 107(2) . . ?
O7 S2 C42 107.5(17) . . ?
F4 C42 F6 110(3) . . ?
F4 C42 F5 111(3) . . ?
F6 C42 F5 103(2) . . ?
F4 C42 S2 110(5) . . ?
F6 C42 S2 111(2) . . ?
F5 C42 S2 111(5) . . ?
O8' S2' O7' 121(4) . . ?
O8' S2' O6' 122(6) . . ?
O7' S2' O6' 84(5) . . ?
O8' S2' C42' 110(3) . . ?
O7' S2' C42' 114(4) . . ?
O6' S2' C42' 102(5) . . ?
F4' C42' F6' 113(3) . . ?
F4' C42' F5' 111(4) . . ?
F6' C42' F5' 108(3) . . ?
F4' C42' S2' 102(8) . . ?
F6' C42' S2' 110(3) . . ?
F5' C42' S2' 112(7) . . ?
N1 C1 C2 120(2) . . ?
N1 C1 H1 119.8 . . ?
C2 C1 H1 119.8 . . ?
C3 C2 C1 124(2) . . ?
C3 C2 H2 118.2 . . ?
C1 C2 H2 118.2 . . ?
C2 C3 C4 120(2) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C3 C4 C5 115(2) . . ?
C3 C4 H4 122.7 . . ?
C5 C4 H4 122.7 . . ?
N1 C5 C4 123.5(15) . . ?
N1 C5 C6 115.5(14) . . ?
C4 C5 C6 120.8(15) . . ?
C7 C6 C5 115.9(14) . . ?
C7 C6 H6 122.0 . . ?
C5 C6 H6 122.0 . . ?
C6 C7 C8 115.8(13) . . ?
C6 C7 Rh1 115.2(10) . . ?
C8 C7 Rh1 128.6(11) . . ?
O2 C8 O1 118.0(11) . . ?
O2 C8 C7 120.5(12) . . ?
O1 C8 C7 121.4(12) . . ?
O2 C8 Rh2 58.7(6) . . ?
O1 C8 Rh2 59.5(6) . . ?
C7 C8 Rh2 173.9(10) . . ?
N2 C9 C10 122.5(12) . . ?
N2 C9 H9A 118.7 . . ?
C10 C9 H9A 118.7 . . ?
C11 C10 C9 121.9(12) . . ?
C11 C10 H10 119.0 . . ?
C9 C10 H10 119.0 . . ?
C10 C11 C12 115.8(12) . . ?
C10 C11 C14 121.5(12) . . ?
C12 C11 C14 122.7(11) . . ?
C13 C12 C11 120.4(11) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C12 C13 N2 121.7(12) . . ?
C12 C13 H13 119.2 . . ?
N2 C13 H13 119.2 . . ?
C15 C14 C11 126.8(13) . . ?
C15 C14 H14 116.6 . . ?
C11 C14 H14 116.6 . . ?
C14 C15 C18 126.5(13) . . ?
C14 C15 H15 116.8 . . ?
C18 C15 H15 116.8 . . ?
C17 C16 N3 123.4(13) . . ?
C17 C16 H16 118.3 . . ?
N3 C16 H16 118.3 . . ?
C16 C17 C18 119.4(12) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 H17 120.3 . . ?
C17 C18 C19 117.5(13) . . ?
C17 C18 C15 123.3(13) . . ?
C19 C18 C15 119.3(13) . . ?
C20 C19 C18 118.3(15) . . ?
C20 C19 H19 120.8 . . ?
C18 C19 H19 120.8 . . ?
N3 C20 C19 123.8(14) . . ?
N3 C20 H20 118.1 . . ?
C19 C20 H20 118.1 . . ?
C25 C21 C22 111.6(14) . . ?
C25 C21 C26 124.1(16) . . ?
C22 C21 C26 124.1(16) . . ?
C25 C21 Rh1 74.2(9) . . ?
C22 C21 Rh1 69.0(8) . . ?
C26 C21 Rh1 128.6(12) . . ?
C21 C22 C23 108.9(14) . . ?
C21 C22 C27 127.2(14) . . ?
C23 C22 C27 123.4(14) . . ?
C21 C22 Rh1 73.6(8) . . ?
C23 C22 Rh1 71.7(7) . . ?
C27 C22 Rh1 127.0(13) . . ?
C24 C23 C22 105.9(12) . . ?
C24 C23 C28 125.1(13) . . ?
C22 C23 C28 128.8(14) . . ?
C24 C23 Rh1 69.2(8) . . ?
C22 C23 Rh1 69.6(7) . . ?
C28 C23 Rh1 129.2(10) . . ?
C29 C24 C23 128.0(14) . . ?
C29 C24 C25 123.7(15) . . ?
C23 C24 C25 106.9(13) . . ?
C29 C24 Rh1 129.4(12) . . ?
C23 C24 Rh1 72.2(8) . . ?
C25 C24 Rh1 74.0(9) . . ?
C21 C25 C30 129.7(16) . . ?
C21 C25 C24 106.2(13) . . ?
C30 C25 C24 124.0(16) . . ?
C21 C25 Rh1 70.8(10) . . ?
C30 C25 Rh1 124.8(13) . . ?
C24 C25 Rh1 65.9(8) . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C35 C31 C32 107.5(14) . . ?
C35 C31 C36 128.5(15) . . ?
C32 C31 C36 124.0(14) . . ?
C35 C31 Rh2 70.6(8) . . ?
C32 C31 Rh2 71.5(7) . . ?
C36 C31 Rh2 122.6(10) . . ?
C31 C32 C33 110.1(11) . . ?
C31 C32 C37 125.4(14) . . ?
C33 C32 C37 124.3(14) . . ?
C31 C32 Rh2 69.4(7) . . ?
C33 C32 Rh2 70.4(7) . . ?
C37 C32 Rh2 124.0(10) . . ?
C38 C33 C32 129.0(14) . . ?
C38 C33 C34 125.5(15) . . ?
C32 C33 C34 105.4(13) . . ?
C38 C33 Rh2 126.5(12) . . ?
C32 C33 Rh2 70.5(7) . . ?
C34 C33 Rh2 70.7(8) . . ?
C39 C34 C35 128(2) . . ?
C39 C34 C33 125(2) . . ?
C35 C34 C33 107.0(13) . . ?
C39 C34 Rh2 126.7(14) . . ?
C35 C34 Rh2 68.8(8) . . ?
C33 C34 Rh2 68.7(8) . . ?
C34 C35 C31 109.8(14) . . ?
C34 C35 C40 127(2) . . ?
C31 C35 C40 123(2) . . ?
C34 C35 Rh2 72.5(9) . . ?
C31 C35 Rh2 70.2(8) . . ?
C40 C35 Rh2 127.5(11) . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C34 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C34 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
F3 C41 F2 105.5(16) . . ?
F3 C41 F1 107.9(17) . . ?
F2 C41 F1 102.1(15) . . ?
F3 C41 S1 113.5(13) . . ?
F2 C41 S1 115.5(13) . . ?
F1 C41 S1 111.4(13) . . ?
Cl2 C43 Cl1 109.3(16) . . ?
Cl2 C43 H43A 109.8 . . ?
Cl1 C43 H43A 109.8 . . ?
Cl2 C43 H43B 109.8 . . ?
Cl1 C43 H43B 109.8 . . ?
H43A C43 H43B 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
O6 S2 C42 F4 180(4) . . . . ?
O8 S2 C42 F4 55(4) . . . . ?
O7 S2 C42 F4 -60(4) . . . . ?
O6 S2 C42 F6 58(3) . . . . ?
O8 S2 C42 F6 -67(3) . . . . ?
O7 S2 C42 F6 178(3) . . . . ?
O6 S2 C42 F5 -57(4) . . . . ?
O8 S2 C42 F5 179(4) . . . . ?
O7 S2 C42 F5 63(4) . . . . ?
O8' S2' C42' F4' -62(6) . . . . ?
O7' S2' C42' F4' 78(6) . . . . ?
O6' S2' C42' F4' 167(6) . . . . ?
O8' S2' C42' F6' 58(5) . . . . ?
O7' S2' C42' F6' -162(4) . . . . ?
O6' S2' C42' F6' -73(6) . . . . ?
O8' S2' C42' F5' 179(6) . . . . ?
O7' S2' C42' F5' -41(7) . . . . ?
O6' S2' C42' F5' 47(7) . . . . ?
C5 N1 C1 C2 2(2) . . . . ?
Rh1 N1 C1 C2 170.0(14) . . . . ?
N1 C1 C2 C3 3(3) . . . . ?
C1 C2 C3 C4 -2(4) . . . . ?
C2 C3 C4 C5 -3(3) . . . . ?
C1 N1 C5 C4 -7(2) . . . . ?
Rh1 N1 C5 C4 -176.9(13) . . . . ?
C1 N1 C5 C6 176.9(14) . . . . ?
Rh1 N1 C5 C6 7.2(17) . . . . ?
C3 C4 C5 N1 8(3) . . . . ?
C3 C4 C5 C6 -176.4(17) . . . . ?
N1 C5 C6 C7 -5(2) . . . . ?
C4 C5 C6 C7 179.2(15) . . . . ?
C5 C6 C7 C8 -173.5(13) . . . . ?
C5 C6 C7 Rh1 -0.2(17) . . . . ?
Rh2 O2 C8 O1 -5.4(12) . . . . ?
Rh2 O2 C8 C7 173.0(11) . . . . ?
Rh2 O1 C8 O2 5.4(12) . . . . ?
Rh2 O1 C8 C7 -173.0(11) . . . . ?
C6 C7 C8 O2 -30.6(18) . . . . ?
Rh1 C7 C8 O2 157.1(10) . . . . ?
C6 C7 C8 O1 147.7(13) . . . . ?
Rh1 C7 C8 O1 -24.6(18) . . . . ?
C13 N2 C9 C10 -6(2) . . . . ?
Rh1 N2 C9 C10 177.2(11) . . . . ?
N2 C9 C10 C11 2(2) . . . . ?
C9 C10 C11 C12 0(2) . . . . ?
C9 C10 C11 C14 179.4(14) . . . . ?
C10 C11 C12 C13 1(2) . . . . ?
C14 C11 C12 C13 -178.0(15) . . . . ?
C11 C12 C13 N2 -5(3) . . . . ?
C9 N2 C13 C12 7(2) . . . . ?
Rh1 N2 C13 C12 -175.7(13) . . . . ?
C10 C11 C14 C15 -180.0(16) . . . . ?
C12 C11 C14 C15 -1(2) . . . . ?
C11 C14 C15 C18 -173.5(15) . . . . ?
C20 N3 C16 C17 8(2) . . . . ?
Rh2 N3 C16 C17 -175.0(10) 2_755 . . . ?
N3 C16 C17 C18 -3(2) . . . . ?
C16 C17 C18 C19 -2(2) . . . . ?
C16 C17 C18 C15 176.8(14) . . . . ?
C14 C15 C18 C17 -9(3) . . . . ?
C14 C15 C18 C19 169.7(17) . . . . ?
C17 C18 C19 C20 3(3) . . . . ?
C15 C18 C19 C20 -175.8(16) . . . . ?
C16 N3 C20 C19 -6(2) . . . . ?
Rh2 N3 C20 C19 176.0(14) 2_755 . . . ?
C18 C19 C20 N3 1(3) . . . . ?
C25 C21 C22 C23 1.2(19) . . . . ?
C26 C21 C22 C23 -173.4(15) . . . . ?
Rh1 C21 C22 C23 63.4(10) . . . . ?
C25 C21 C22 C27 173.5(17) . . . . ?
C26 C21 C22 C27 -1(3) . . . . ?
Rh1 C21 C22 C27 -124.3(18) . . . . ?
C25 C21 C22 Rh1 -62.2(12) . . . . ?
C26 C21 C22 Rh1 123.2(16) . . . . ?
C21 C22 C23 C24 -4.7(16) . . . . ?
C27 C22 C23 C24 -177.3(15) . . . . ?
Rh1 C22 C23 C24 59.9(9) . . . . ?
C21 C22 C23 C28 170.9(14) . . . . ?
C27 C22 C23 C28 -2(2) . . . . ?
Rh1 C22 C23 C28 -124.5(15) . . . . ?
C21 C22 C23 Rh1 -64.6(11) . . . . ?
C27 C22 C23 Rh1 122.8(17) . . . . ?
C22 C23 C24 C29 173.2(17) . . . . ?
C28 C23 C24 C29 -3(2) . . . . ?
Rh1 C23 C24 C29 -126.5(18) . . . . ?
C22 C23 C24 C25 6.1(15) . . . . ?
C28 C23 C24 C25 -169.7(13) . . . . ?
Rh1 C23 C24 C25 66.3(10) . . . . ?
C22 C23 C24 Rh1 -60.2(10) . . . . ?
C28 C23 C24 Rh1 124.0(13) . . . . ?
C22 C21 C25 C30 179.0(19) . . . . ?
C26 C21 C25 C30 -6(3) . . . . ?
Rh1 C21 C25 C30 120(2) . . . . ?
C22 C21 C25 C24 2.6(18) . . . . ?
C26 C21 C25 C24 177.2(15) . . . . ?
Rh1 C21 C25 C24 -56.5(10) . . . . ?
C22 C21 C25 Rh1 59.2(12) . . . . ?
C26 C21 C25 Rh1 -126.3(17) . . . . ?
C29 C24 C25 C21 -173.3(16) . . . . ?
C23 C24 C25 C21 -5.5(17) . . . . ?
Rh1 C24 C25 C21 59.6(12) . . . . ?
C29 C24 C25 C30 10(3) . . . . ?
C23 C24 C25 C30 177.9(17) . . . . ?
Rh1 C24 C25 C30 -117.0(18) . . . . ?
C29 C24 C25 Rh1 127.1(16) . . . . ?
C23 C24 C25 Rh1 -65.1(9) . . . . ?
C35 C31 C32 C33 -3.1(16) . . . . ?
C36 C31 C32 C33 176.0(13) . . . . ?
Rh2 C31 C32 C33 58.7(9) . . . . ?
C35 C31 C32 C37 -179.6(13) . . . . ?
C36 C31 C32 C37 0(2) . . . . ?
Rh2 C31 C32 C37 -117.8(13) . . . . ?
C35 C31 C32 Rh2 -61.8(10) . . . . ?
C36 C31 C32 Rh2 117.4(14) . . . . ?
C31 C32 C33 C38 -179.8(16) . . . . ?
C37 C32 C33 C38 -3(2) . . . . ?
Rh2 C32 C33 C38 -121.8(17) . . . . ?
C31 C32 C33 C34 4.5(15) . . . . ?
C37 C32 C33 C34 -179.0(13) . . . . ?
Rh2 C32 C33 C34 62.6(9) . . . . ?
C31 C32 C33 Rh2 -58.1(9) . . . . ?
C37 C32 C33 Rh2 118.4(13) . . . . ?
C38 C33 C34 C39 1(3) . . . . ?
C32 C33 C34 C39 176.9(16) . . . . ?
Rh2 C33 C34 C39 -120.7(18) . . . . ?
C38 C33 C34 C35 180.0(16) . . . . ?
C32 C33 C34 C35 -4.2(15) . . . . ?
Rh2 C33 C34 C35 58.3(10) . . . . ?
C38 C33 C34 Rh2 121.7(16) . . . . ?
C32 C33 C34 Rh2 -62.5(9) . . . . ?
C39 C34 C35 C31 -178.7(17) . . . . ?
C33 C34 C35 C31 2.4(17) . . . . ?
Rh2 C34 C35 C31 60.6(10) . . . . ?
C39 C34 C35 C40 -4(3) . . . . ?
C33 C34 C35 C40 177.5(14) . . . . ?
Rh2 C34 C35 C40 -124.3(16) . . . . ?
C39 C34 C35 Rh2 120.7(19) . . . . ?
C33 C34 C35 Rh2 -58.2(10) . . . . ?
C32 C31 C35 C34 0.3(17) . . . . ?
C36 C31 C35 C34 -178.8(14) . . . . ?
Rh2 C31 C35 C34 -62.1(11) . . . . ?
C32 C31 C35 C40 -175.1(14) . . . . ?
C36 C31 C35 C40 6(2) . . . . ?
Rh2 C31 C35 C40 122.6(15) . . . . ?
C32 C31 C35 Rh2 62.4(9) . . . . ?
C36 C31 C35 Rh2 -116.7(15) . . . . ?
O4 S1 C41 F3 51.1(19) . . . . ?
O5 S1 C41 F3 170.9(15) . . . . ?
O3 S1 C41 F3 -66.8(17) . . . . ?
O4 S1 C41 F2 -70.9(17) . . . . ?
O5 S1 C41 F2 48.9(15) . . . . ?
O3 S1 C41 F2 171.2(14) . . . . ?
O4 S1 C41 F1 173.2(15) . . . . ?
O5 S1 C41 F1 -67.0(13) . . . . ?
O3 S1 C41 F1 55.4(14) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C1 H1 O7' 0.95 2.26 2.97(4) 131.2 .
C9 H9A O1 0.95 2.42 3.294(15) 153.3 .
C13 H13 O7' 0.95 2.37 3.27(7) 159.7 .
C43 H43A O4 0.99 2.13 3.04(4) 151.7 3_545
O9 H9 O8 0.84(2) 2.08(11) 2.69(2) 128(11) 2_655
O9 H9 O8' 0.84(2) 2.16(10) 2.88(5) 143(12) 2_655

_refine_diff_density_max         3.092
_refine_diff_density_min         -2.651
_refine_diff_density_rms         0.213

_shelxl_version_number           2013-2

####################################################################### 
# 
# 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_1a
_database_code_depnum_ccdc_archive 'CCDC 960937'
_audit_update_record             
;
2016-02-01 deposited with the CCDC.
2016-03-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C69 H85 F6 N6 O11.50 Rh4 S2'
_chemical_formula_weight         1772.18

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'
Rh Rh -1.1178 0.9187 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   16.5853(17)
_cell_length_b                   14.0474(14)
_cell_length_c                   32.107(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.123(2)
_cell_angle_gamma                90
_cell_volume                     7313.4(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    4648
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      24.54

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_F_000             3596
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    1.021
_shelx_estimated_absorpt_T_min   0.896
_shelx_estimated_absorpt_T_max   0.980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.575
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43045
_diffrn_reflns_av_unetI/netI     0.0843
_diffrn_reflns_av_R_equivalents  0.0763
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         1.287
_diffrn_reflns_theta_max         25.008
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.972
_reflns_number_total             12848
_reflns_number_gt                8474
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
  
 One of two triflate anions was disordered and it was 
 divided into two parts (74:26). F5' was refined 
 isotropically because of NPD and other non-hydrogen atoms 
 were refined anisotropically. 41 DFIX, 19 ISOR and 1 SIMU 
 instructions were used to restrain the disordered anions so 
 that there were 173 restraints in the data. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
; 
 w=1/[σ²(Fo²)+(0.1228P)²+34.8341P] 
 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_number_reflns         12848
_refine_ls_number_parameters     928
_refine_ls_number_restraints     173
_refine_ls_R_factor_all          0.1204
_refine_ls_R_factor_gt           0.0807
_refine_ls_wR_factor_ref         0.2275
_refine_ls_wR_factor_gt          0.2049
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 1.000 0.000 0.500 299.3 63.1
2 0.566 0.038 0.877 15.5 -1.0
3 0.048 0.111 0.853 7.0 -1.2
4 0.480 0.143 0.216 14.4 -1.0
5 0.500 0.500 0.000 299.3 61.6
6 0.500 0.239 0.780 24.5 -0.9
7 0.000 0.261 0.280 24.5 -1.2
8 -0.013 0.243 0.679 10.0 0.0
9 0.490 0.268 0.175 8.5 0.2
10 0.981 0.367 0.719 12.9 -0.9
11 0.548 0.389 0.353 7.0 -1.3
12 0.066 0.462 0.377 15.5 -1.0
13 0.934 0.538 0.623 15.5 -0.7
14 0.452 0.611 0.647 7.0 -0.9
15 0.020 0.643 0.284 14.2 -0.4
16 1.000 0.739 0.720 24.5 -0.9
17 0.500 0.761 0.220 24.5 -1.3
18 0.513 0.743 0.821 10.3 -0.1
19 0.010 0.768 0.325 8.7 0.2
20 0.519 0.867 0.781 12.7 -0.3
21 0.952 0.889 0.147 7.0 -0.8
22 0.434 0.962 0.123 15.4 -0.7
_platon_squeeze_details          
; 
 In asymmetric unit of this data, there were disordered 
 solvents (half of one diethyl ether molecules) which could 
 not be restrained properly. Therefore, SQUEEZE algorithm 
 was used to omit them. 
;

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 1.13887(4) 0.81448(5) 0.08380(2) 0.0223(2) Uani 1 1 d . . . . .
Rh2 Rh 1.16442(4) 1.10118(5) 0.16840(2) 0.0228(2) Uani 1 1 d . . . . .
Rh3 Rh 0.75495(5) 1.02945(6) 0.18183(3) 0.0330(2) Uani 1 1 d . . . . .
Rh4 Rh 0.71240(5) 0.80792(6) 0.06579(3) 0.0338(2) Uani 1 1 d . . . . .
N1 N 1.1329(5) 0.7968(5) 0.1483(3) 0.0238(17) Uani 1 1 d . . . . .
N2 N 0.8062(5) 0.8907(6) 0.1966(3) 0.032(2) Uani 1 1 d . . . . .
N3 N 1.0090(4) 0.8136(5) 0.0702(2) 0.0214(16) Uani 1 1 d . . . . .
N4 N 0.8387(5) 0.8066(5) 0.0631(2) 0.0241(17) Uani 1 1 d . . . . .
N5 N 1.0390(5) 1.0958(5) 0.1703(2) 0.0216(17) Uani 1 1 d . . . . .
N6 N 0.8740(4) 1.0696(6) 0.1745(2) 0.0238(17) Uani 1 1 d . . . . .
O1 O 1.1302(4) 1.1189(4) 0.1025(2) 0.0257(15) Uani 1 1 d . . . . .
O2 O 1.1059(4) 1.0447(5) 0.0406(2) 0.0319(16) Uani 1 1 d . . . . .
O3 O 0.7064(4) 0.9555(6) 0.0490(2) 0.0393(18) Uani 1 1 d . . . . .
O4 O 0.7104(5) 1.0978(5) 0.0785(3) 0.053(2) Uani 1 1 d . . . . .
O5 O 1.0341(8) 0.5087(8) 0.1233(5) 0.103(4) Uani 1 1 d . U . . .
O6 O 0.9065(8) 0.5412(8) 0.1370(5) 0.106(4) Uani 1 1 d . U . . .
O7 O 1.0121(9) 0.4991(8) 0.1946(4) 0.116(5) Uani 1 1 d . U . . .
S1 S 0.97980(19) 0.4922(2) 0.15061(11) 0.0465(8) Uani 1 1 d . . . . .
F1 F 1.0170(6) 0.3137(6) 0.1516(4) 0.118(4) Uani 1 1 d . U . . .
F2 F 0.9050(8) 0.3396(7) 0.1668(4) 0.120(4) Uani 1 1 d . U . . .
F3 F 0.9156(8) 0.3494(8) 0.1031(3) 0.117(4) Uani 1 1 d . . . . .
C1 C 1.1263(5) 1.0408(7) 0.0798(3) 0.024(2) Uani 1 1 d . . . . .
C2 C 1.1398(5) 0.9512(6) 0.1047(3) 0.0198(19) Uani 1 1 d . . . . .
C3 C 1.1491(5) 0.9631(6) 0.1473(3) 0.0208(19) Uani 1 1 d . . . . .
C4 C 1.1385(5) 0.8788(6) 0.1715(3) 0.0190(19) Uani 1 1 d . . . . .
C5 C 1.1252(5) 0.8766(7) 0.2130(3) 0.027(2) Uani 1 1 d . . . . .
H5 H 1.1310 0.9333 0.2295 0.033 Uiso 1 1 calc R U . . .
C6 C 1.1035(5) 0.7923(7) 0.2306(3) 0.025(2) Uani 1 1 d . . . . .
H6 H 1.0934 0.7909 0.2587 0.030 Uiso 1 1 calc R U . . .
C7 C 1.0972(5) 0.7107(7) 0.2062(3) 0.027(2) Uani 1 1 d . . . . .
H7 H 1.0822 0.6519 0.2172 0.032 Uiso 1 1 calc R U . . .
C8 C 1.1126(6) 0.7153(7) 0.1659(3) 0.029(2) Uani 1 1 d . . . . .
H8 H 1.1088 0.6584 0.1496 0.034 Uiso 1 1 calc R U . . .
C9 C 0.7144(5) 1.0121(7) 0.0821(3) 0.023(2) Uani 1 1 d . . . . .
C10 C 0.7351(6) 0.9643(8) 0.1242(4) 0.037(3) Uani 1 1 d . . . . .
C11 C 0.7480(6) 0.8698(8) 0.1235(3) 0.035(2) Uani 1 1 d . . . . .
C12 C 0.7917(6) 0.8307(8) 0.1634(3) 0.032(2) Uani 1 1 d . . . . .
C13 C 0.8277(6) 0.7382(8) 0.1680(3) 0.033(2) Uani 1 1 d . . . . .
H13 H 0.8161 0.6933 0.1454 0.039 Uiso 1 1 calc R U . . .
C14 C 0.8803(6) 0.7153(8) 0.2064(3) 0.032(2) Uani 1 1 d . . . . .
H14 H 0.9073 0.6553 0.2101 0.039 Uiso 1 1 calc R U . . .
C15 C 0.8927(6) 0.7804(7) 0.2388(3) 0.030(2) Uani 1 1 d . . . . .
H15 H 0.9277 0.7656 0.2654 0.036 Uiso 1 1 calc R U . . .
C16 C 0.8542(6) 0.8672(8) 0.2325(4) 0.038(3) Uani 1 1 d . . . . .
H16 H 0.8631 0.9118 0.2552 0.046 Uiso 1 1 calc R U . . .
C17 C 0.9600(6) 0.8870(6) 0.0555(3) 0.024(2) Uani 1 1 d . . . . .
H17 H 0.9842 0.9433 0.0471 0.029 Uiso 1 1 calc R U . . .
C18 C 0.8765(6) 0.8841(7) 0.0520(3) 0.029(2) Uani 1 1 d . . . . .
H18 H 0.8444 0.9383 0.0415 0.034 Uiso 1 1 calc R U . . .
C19 C 0.8855(6) 0.7311(7) 0.0744(3) 0.027(2) Uani 1 1 d . . . . .
H19 H 0.8605 0.6730 0.0801 0.032 Uiso 1 1 calc R U . . .
C20 C 0.9706(6) 0.7346(7) 0.0782(3) 0.024(2) Uani 1 1 d . . . . .
H20 H 1.0022 0.6789 0.0868 0.028 Uiso 1 1 calc R U . . .
C21 C 0.9784(6) 1.1012(6) 0.1359(3) 0.025(2) Uani 1 1 d . . . . .
H21 H 0.9921 1.1139 0.1091 0.029 Uiso 1 1 calc R U . . .
C22 C 0.8976(6) 1.0894(7) 0.1374(3) 0.027(2) Uani 1 1 d . . . . .
H22 H 0.8567 1.0951 0.1119 0.033 Uiso 1 1 calc R U . . .
C23 C 0.9339(6) 1.0679(7) 0.2093(3) 0.027(2) Uani 1 1 d . . . . .
H23 H 0.9199 1.0581 0.2362 0.032 Uiso 1 1 calc R U . . .
C24 C 1.0147(6) 1.0799(7) 0.2077(3) 0.028(2) Uani 1 1 d . . . . .
H24 H 1.0553 1.0771 0.2334 0.033 Uiso 1 1 calc R U . . .
C25 C 1.2624(6) 0.7712(8) 0.0829(3) 0.036(3) Uani 1 1 d . . . . .
C26 C 1.2127(7) 0.6859(8) 0.0725(3) 0.037(3) Uani 1 1 d . . . . .
C27 C 1.1540(6) 0.7031(7) 0.0349(3) 0.033(2) Uani 1 1 d . . . . .
C28 C 1.1661(6) 0.8001(7) 0.0212(3) 0.031(2) Uani 1 1 d . . . . .
C29 C 1.2376(6) 0.8382(8) 0.0497(3) 0.032(2) Uani 1 1 d . . . . .
C30 C 1.3368(6) 0.7815(9) 0.1185(4) 0.045(3) Uani 1 1 d . . . . .
H30A H 1.3209 0.7701 0.1458 0.068 Uiso 1 1 calc R U . . .
H30B H 1.3592 0.8459 0.1182 0.068 Uiso 1 1 calc R U . . .
H30C H 1.3788 0.7350 0.1147 0.068 Uiso 1 1 calc R U . . .
C31 C 1.2256(8) 0.5964(8) 0.0975(5) 0.055(3) Uani 1 1 d . . . . .
H31A H 1.1730 0.5627 0.0946 0.083 Uiso 1 1 calc R U . . .
H31B H 1.2473 0.6115 0.1276 0.083 Uiso 1 1 calc R U . . .
H31C H 1.2652 0.5560 0.0870 0.083 Uiso 1 1 calc R U . . .
C32 C 1.0890(8) 0.6364(8) 0.0120(4) 0.049(3) Uani 1 1 d . . . . .
H32A H 1.1044 0.6138 -0.0141 0.073 Uiso 1 1 calc R U . . .
H32B H 1.0360 0.6699 0.0048 0.073 Uiso 1 1 calc R U . . .
H32C H 1.0841 0.5821 0.0305 0.073 Uiso 1 1 calc R U . . .
C33 C 1.1194(7) 0.8456(9) -0.0187(4) 0.043(3) Uani 1 1 d . . . . .
H33A H 1.1102 0.9129 -0.0133 0.065 Uiso 1 1 calc R U . . .
H33B H 1.0661 0.8135 -0.0278 0.065 Uiso 1 1 calc R U . . .
H33C H 1.1511 0.8401 -0.0411 0.065 Uiso 1 1 calc R U . . .
C34 C 1.2790(7) 0.9329(8) 0.0447(4) 0.043(3) Uani 1 1 d . . . . .
H34A H 1.3198 0.9241 0.0269 0.065 Uiso 1 1 calc R U . . .
H34B H 1.3067 0.9564 0.0728 0.065 Uiso 1 1 calc R U . . .
H34C H 1.2374 0.9791 0.0312 0.065 Uiso 1 1 calc R U . . .
C35 C 1.2852(6) 1.1612(8) 0.1724(3) 0.036(3) Uani 1 1 d . . . . .
C36 C 1.2368(6) 1.2348(8) 0.1867(3) 0.033(2) Uani 1 1 d . . . . .
C37 C 1.2108(6) 1.2010(9) 0.2229(3) 0.038(3) Uani 1 1 d . U . . .
C38 C 1.2419(7) 1.1064(9) 0.2317(3) 0.042(3) Uani 1 1 d . U . . .
C39 C 1.2923(6) 1.0837(8) 0.2019(4) 0.041(3) Uani 1 1 d . . . . .
C40 C 1.3265(8) 1.1664(11) 0.1360(4) 0.060(4) Uani 1 1 d . . . . .
H40A H 1.2853 1.1771 0.1097 0.089 Uiso 1 1 calc R U . . .
H40B H 1.3556 1.1066 0.1337 0.089 Uiso 1 1 calc R U . . .
H40C H 1.3661 1.2191 0.1404 0.089 Uiso 1 1 calc R U . . .
C41 C 1.2230(9) 1.3326(9) 0.1659(5) 0.069(4) Uani 1 1 d . . . . .
H41A H 1.1801 1.3664 0.1768 0.103 Uiso 1 1 calc R U . . .
H41B H 1.2057 1.3252 0.1349 0.103 Uiso 1 1 calc R U . . .
H41C H 1.2745 1.3692 0.1725 0.103 Uiso 1 1 calc R U . . .
C42 C 1.1604(9) 1.2579(13) 0.2476(5) 0.084(5) Uani 1 1 d . U . . .
H42A H 1.1969 1.2875 0.2721 0.126 Uiso 1 1 calc R U . . .
H42B H 1.1212 1.2159 0.2575 0.126 Uiso 1 1 calc R U . . .
H42C H 1.1302 1.3076 0.2292 0.126 Uiso 1 1 calc R U . . .
C43 C 1.2417(10) 1.0508(14) 0.2711(5) 0.101(7) Uani 1 1 d . U . . .
H43A H 1.1894 1.0609 0.2801 0.152 Uiso 1 1 calc R U . . .
H43B H 1.2874 1.0719 0.2938 0.152 Uiso 1 1 calc R U . . .
H43C H 1.2483 0.9829 0.2655 0.152 Uiso 1 1 calc R U . . .
C44 C 1.3439(8) 0.9949(9) 0.2036(6) 0.087(6) Uani 1 1 d . U . . .
H44A H 1.4003 1.0084 0.2189 0.130 Uiso 1 1 calc R U . . .
H44B H 1.3445 0.9740 0.1746 0.130 Uiso 1 1 calc R U . . .
H44C H 1.3203 0.9446 0.2185 0.130 Uiso 1 1 calc R U . . .
C45 C 0.6348(7) 1.1005(9) 0.1727(4) 0.046(3) Uani 1 1 d . U . . .
C46 C 0.6424(6) 1.0298(7) 0.2055(3) 0.034(2) Uani 1 1 d . . . . .
C47 C 0.7080(7) 1.0585(8) 0.2400(4) 0.037(3) Uani 1 1 d . . . . .
C48 C 0.7400(6) 1.1446(8) 0.2277(3) 0.035(3) Uani 1 1 d . . . . .
C49 C 0.6983(7) 1.1667(9) 0.1869(4) 0.042(3) Uani 1 1 d . . . . .
C50 C 0.5676(7) 1.1053(11) 0.1323(4) 0.054(3) Uani 1 1 d . . . . .
H50A H 0.5190 1.1373 0.1386 0.082 Uiso 1 1 calc R U . . .
H50B H 0.5526 1.0406 0.1221 0.082 Uiso 1 1 calc R U . . .
H50C H 0.5879 1.1410 0.1104 0.082 Uiso 1 1 calc R U . . .
C51 C 0.5877(8) 0.9467(9) 0.2082(5) 0.054(3) Uani 1 1 d . . . . .
H51A H 0.6216 0.8902 0.2172 0.081 Uiso 1 1 calc R U . . .
H51B H 0.5522 0.9351 0.1802 0.081 Uiso 1 1 calc R U . . .
H51C H 0.5535 0.9603 0.2289 0.081 Uiso 1 1 calc R U . . .
C52 C 0.7321(8) 1.0082(9) 0.2818(4) 0.049(3) Uani 1 1 d . . . . .
H52A H 0.7909 1.0186 0.2936 0.074 Uiso 1 1 calc R U . . .
H52B H 0.7216 0.9398 0.2776 0.074 Uiso 1 1 calc R U . . .
H52C H 0.6997 1.0331 0.3016 0.074 Uiso 1 1 calc R U . . .
C53 C 0.8109(7) 1.2008(8) 0.2550(4) 0.044(3) Uani 1 1 d . . . . .
H53A H 0.7888 1.2455 0.2732 0.066 Uiso 1 1 calc R U . . .
H53B H 0.8402 1.2362 0.2364 0.066 Uiso 1 1 calc R U . . .
H53C H 0.8491 1.1568 0.2728 0.066 Uiso 1 1 calc R U . . .
C54 C 0.7088(9) 1.2525(11) 0.1625(5) 0.067(4) Uani 1 1 d . . . . .
H54A H 0.6754 1.3042 0.1704 0.101 Uiso 1 1 calc R U . . .
H54B H 0.6911 1.2392 0.1319 0.101 Uiso 1 1 calc R U . . .
H54C H 0.7670 1.2712 0.1688 0.101 Uiso 1 1 calc R U . . .
C55 C 0.5824(7) 0.7915(9) 0.0484(4) 0.041(3) Uani 1 1 d . . . . .
C56 C 0.6153(8) 0.7652(10) 0.0124(4) 0.050(3) Uani 1 1 d . . . . .
C57 C 0.6671(7) 0.6865(10) 0.0245(4) 0.049(3) Uani 1 1 d . . . . .
C58 C 0.6662(7) 0.6636(8) 0.0664(4) 0.049(3) Uani 1 1 d . . . . .
C59 C 0.6124(6) 0.7271(8) 0.0816(4) 0.037(3) Uani 1 1 d . . . . .
C60 C 0.5230(8) 0.8712(10) 0.0503(5) 0.074(5) Uani 1 1 d . . . . .
H60A H 0.5252 0.9171 0.0276 0.111 Uiso 1 1 calc R U . . .
H60B H 0.5380 0.9031 0.0780 0.111 Uiso 1 1 calc R U . . .
H60C H 0.4670 0.8455 0.0465 0.111 Uiso 1 1 calc R U . . .
C61 C 0.5896(11) 0.8199(14) -0.0317(5) 0.098(6) Uani 1 1 d . . . . .
H61A H 0.6352 0.8177 -0.0467 0.147 Uiso 1 1 calc R U . . .
H61B H 0.5768 0.8864 -0.0264 0.147 Uiso 1 1 calc R U . . .
H61C H 0.5409 0.7895 -0.0492 0.147 Uiso 1 1 calc R U . . .
C62 C 0.7115(10) 0.6331(12) -0.0050(6) 0.090(6) Uani 1 1 d . U . . .
H62A H 0.6796 0.5764 -0.0160 0.136 Uiso 1 1 calc R U . . .
H62B H 0.7662 0.6137 0.0108 0.136 Uiso 1 1 calc R U . . .
H62C H 0.7174 0.6744 -0.0287 0.136 Uiso 1 1 calc R U . . .
C63 C 0.7035(10) 0.5725(10) 0.0907(5) 0.082(5) Uani 1 1 d . . . . .
H63A H 0.7005 0.5778 0.1208 0.123 Uiso 1 1 calc R U . . .
H63B H 0.7612 0.5657 0.0884 0.123 Uiso 1 1 calc R U . . .
H63C H 0.6722 0.5165 0.0782 0.123 Uiso 1 1 calc R U . . .
C64 C 0.5900(9) 0.7221(12) 0.1246(4) 0.069(4) Uani 1 1 d . . . . .
H64A H 0.6243 0.6742 0.1421 0.103 Uiso 1 1 calc R U . . .
H64B H 0.5318 0.7047 0.1211 0.103 Uiso 1 1 calc R U . . .
H64C H 0.5994 0.7844 0.1386 0.103 Uiso 1 1 calc R U . . .
C65 C 0.9512(8) 0.3688(9) 0.1420(4) 0.050(3) Uani 1 1 d . . . . .
S2 S 0.4755(3) 0.4955(5) 0.17623(15) 0.0492(15) Uani 0.740(11) 1 d D . P A 1
O8 O 0.5604(7) 0.5177(11) 0.1862(4) 0.059(4) Uani 0.740(11) 1 d D . P A 1
O9 O 0.4259(10) 0.5835(11) 0.1675(7) 0.160(10) Uani 0.740(11) 1 d D U P A 1
O10 O 0.4451(10) 0.4345(13) 0.2022(4) 0.106(7) Uani 0.740(11) 1 d D . P A 1
C66 C 0.4545(10) 0.4529(12) 0.1238(4) 0.082(5) Uani 0.740(11) 1 d D . P A 1
F4 F 0.3810(8) 0.4123(11) 0.1113(4) 0.092(4) Uani 0.740(11) 1 d D . P A 1
F5 F 0.4471(11) 0.5354(11) 0.0996(4) 0.135(7) Uani 0.740(11) 1 d D U P A 1
F6 F 0.5102(11) 0.4049(15) 0.1119(6) 0.189(11) Uani 0.740(11) 1 d D U P A 1
S2' S 0.4784(10) 0.4477(14) 0.1774(5) 0.0492(15) Uani 0.260(11) 1 d D U P A 2
O8' O 0.5561(17) 0.493(3) 0.1924(11) 0.059(4) Uani 0.260(11) 1 d D . P A 2
O9' O 0.477(2) 0.3498(17) 0.1919(9) 0.081(13) Uani 0.260(11) 1 d D U P A 2
O10' O 0.4105(19) 0.502(3) 0.1861(10) 0.106(7) Uani 0.260(11) 1 d D . P A 2
C66' C 0.4661(17) 0.4331(19) 0.1251(6) 0.082(5) Uani 0.260(11) 1 d D U P A 2
F4' F 0.3899(17) 0.434(4) 0.1006(9) 0.092(4) Uani 0.260(11) 1 d D U P A 2
F5' F 0.491(4) 0.340(2) 0.1166(12) 0.19(2) Uiso 0.260(11) 1 d D U P A 2
F6' F 0.5115(19) 0.481(3) 0.1031(8) 0.079(10) Uani 0.260(11) 1 d D U P A 2
C67 C 0.1112(10) 0.3212(11) 0.0519(4) 0.069(4) Uani 1 1 d D . . . .
H67A H 0.1696 0.3246 0.0659 0.103 Uiso 1 1 calc R U . . .
H67B H 0.0781 0.3083 0.0732 0.103 Uiso 1 1 calc R U . . .
H67C H 0.0941 0.3819 0.0377 0.103 Uiso 1 1 calc R U . . .
O11 O 0.1000(6) 0.2509(6) 0.0228(3) 0.058(2) Uani 1 1 d D . . . .
H11 H 0.113(7) 0.192(5) 0.028(3) 0.04(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
Rh1 C2 2.033(9) . ?
Rh1 N3 2.105(7) . ?
Rh1 N1 2.108(8) . ?
Rh1 C25 2.143(10) . ?
Rh1 C28 2.161(10) . ?
Rh1 C29 2.178(10) . ?
Rh1 C26 2.255(10) . ?
Rh1 C27 2.267(10) . ?
Rh2 C3 2.053(9) . ?
Rh2 O1 2.088(6) . ?
Rh2 N5 2.094(7) . ?
Rh2 C35 2.151(10) . ?
Rh2 C38 2.165(10) . ?
Rh2 C39 2.182(10) . ?
Rh2 C36 2.239(10) . ?
Rh2 C37 2.248(10) . ?
Rh3 C10 2.027(12) . ?
Rh3 N6 2.115(8) . ?
Rh3 N2 2.139(8) . ?
Rh3 C46 2.159(10) . ?
Rh3 C49 2.165(12) . ?
Rh3 C45 2.193(11) . ?
Rh3 C47 2.208(11) . ?
Rh3 C48 2.237(10) . ?
Rh4 C11 2.018(11) . ?
Rh4 N4 2.114(8) . ?
Rh4 C55 2.123(11) . ?
Rh4 O3 2.139(8) . ?
Rh4 C59 2.157(10) . ?
Rh4 C58 2.169(11) . ?
Rh4 C56 2.175(12) . ?
Rh4 C57 2.194(12) . ?
N1 C8 1.351(12) . ?
N1 C4 1.366(11) . ?
N2 C16 1.298(14) . ?
N2 C12 1.342(13) . ?
N3 C20 1.331(12) . ?
N3 C17 1.337(11) . ?
N4 C19 1.319(12) . ?
N4 C18 1.342(12) . ?
N5 C21 1.331(12) . ?
N5 C24 1.361(12) . ?
N6 C23 1.331(12) . ?
N6 C22 1.356(12) . ?
O1 C1 1.310(11) . ?
O2 C1 1.236(11) . ?
O3 C9 1.310(11) . ?
O4 C9 1.210(12) . ?
O5 S1 1.403(11) . ?
O6 S1 1.386(11) . ?
O7 S1 1.405(11) . ?
S1 C65 1.805(12) . ?
F1 C65 1.320(15) . ?
F2 C65 1.282(15) . ?
F3 C65 1.292(15) . ?
C1 C2 1.482(12) . ?
C2 C3 1.354(13) . ?
C3 C4 1.447(12) . ?
C4 C5 1.396(13) . ?
C5 C6 1.391(13) . ?
C5 H5 0.9500 . ?
C6 C7 1.380(14) . ?
C6 H6 0.9500 . ?
C7 C8 1.372(14) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.485(14) . ?
C10 C11 1.346(15) . ?
C11 C12 1.442(14) . ?
C12 C13 1.425(15) . ?
C13 C14 1.392(14) . ?
C13 H13 0.9500 . ?
C14 C15 1.367(15) . ?
C14 H14 0.9500 . ?
C15 C16 1.371(14) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.367(13) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.392(13) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.363(13) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.362(13) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C29 1.416(15) . ?
C25 C26 1.453(16) . ?
C25 C30 1.503(15) . ?
C26 C27 1.403(15) . ?
C26 C31 1.483(15) . ?
C27 C28 1.459(14) . ?
C27 C32 1.499(16) . ?
C28 C29 1.439(15) . ?
C28 C33 1.493(14) . ?
C29 C34 1.521(15) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C39 1.431(16) . ?
C35 C36 1.442(15) . ?
C35 C40 1.477(16) . ?
C36 C37 1.405(15) . ?
C36 C41 1.524(17) . ?
C37 C38 1.433(17) . ?
C37 C42 1.498(18) . ?
C38 C39 1.431(17) . ?
C38 C43 1.489(16) . ?
C39 C44 1.506(17) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C49 1.406(16) . ?
C45 C46 1.435(17) . ?
C45 C50 1.523(16) . ?
C46 C47 1.438(15) . ?
C46 C51 1.491(16) . ?
C47 C48 1.411(16) . ?
C47 C52 1.494(16) . ?
C48 C49 1.384(15) . ?
C48 C53 1.529(15) . ?
C49 C54 1.468(17) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C59 1.408(16) . ?
C55 C56 1.425(17) . ?
C55 C60 1.501(18) . ?
C56 C57 1.404(18) . ?
C56 C61 1.59(2) . ?
C57 C58 1.388(18) . ?
C57 C62 1.514(18) . ?
C58 C59 1.417(17) . ?
C58 C63 1.559(18) . ?
C59 C64 1.504(17) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
S2 O10 1.364(11) . ?
S2 O8 1.411(10) . ?
S2 O9 1.478(12) . ?
S2 C66 1.750(12) . ?
C66 F6 1.27(2) . ?
C66 F4 1.329(14) . ?
C66 F5 1.386(16) . ?
S2' O8' 1.426(16) . ?
S2' O10' 1.431(16) . ?
S2' O9' 1.455(17) . ?
S2' C66' 1.663(19) . ?
C66' F6' 1.323(18) . ?
C66' F4' 1.340(18) . ?
C66' F5' 1.413(18) . ?
C67 O11 1.344(15) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
O11 H11 0.86(7) . ?

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
C2 Rh1 N3 90.6(3) . . ?
C2 Rh1 N1 77.6(3) . . ?
N3 Rh1 N1 86.9(3) . . ?
C2 Rh1 C25 109.4(4) . . ?
N3 Rh1 C25 159.1(4) . . ?
N1 Rh1 C25 102.9(4) . . ?
C2 Rh1 C28 114.0(4) . . ?
N3 Rh1 C28 102.2(3) . . ?
N1 Rh1 C28 164.8(3) . . ?
C25 Rh1 C28 64.7(4) . . ?
C2 Rh1 C29 93.9(4) . . ?
N3 Rh1 C29 137.8(3) . . ?
N1 Rh1 C29 135.0(3) . . ?
C25 Rh1 C29 38.2(4) . . ?
C28 Rh1 C29 38.7(4) . . ?
C2 Rh1 C26 147.5(4) . . ?
N3 Rh1 C26 121.9(4) . . ?
N1 Rh1 C26 101.7(3) . . ?
C25 Rh1 C26 38.5(4) . . ?
C28 Rh1 C26 63.1(4) . . ?
C29 Rh1 C26 63.3(4) . . ?
C2 Rh1 C27 152.4(4) . . ?
N3 Rh1 C27 96.3(3) . . ?
N1 Rh1 C27 129.3(3) . . ?
C25 Rh1 C27 63.2(4) . . ?
C28 Rh1 C27 38.4(4) . . ?
C29 Rh1 C27 63.4(4) . . ?
C26 Rh1 C27 36.2(4) . . ?
C3 Rh2 O1 77.8(3) . . ?
C3 Rh2 N5 85.5(3) . . ?
O1 Rh2 N5 88.5(3) . . ?
C3 Rh2 C35 116.1(4) . . ?
O1 Rh2 C35 93.7(3) . . ?
N5 Rh2 C35 158.4(4) . . ?
C3 Rh2 C38 110.5(4) . . ?
O1 Rh2 C38 158.2(3) . . ?
N5 Rh2 C38 111.8(4) . . ?
C35 Rh2 C38 64.5(4) . . ?
C3 Rh2 C39 95.6(4) . . ?
O1 Rh2 C39 122.9(4) . . ?
N5 Rh2 C39 148.2(4) . . ?
C35 Rh2 C39 38.6(4) . . ?
C38 Rh2 C39 38.5(5) . . ?
C3 Rh2 C36 154.3(4) . . ?
O1 Rh2 C36 100.5(3) . . ?
N5 Rh2 C36 120.2(3) . . ?
C35 Rh2 C36 38.3(4) . . ?
C38 Rh2 C36 63.0(4) . . ?
C39 Rh2 C36 63.4(4) . . ?
C3 Rh2 C37 147.7(4) . . ?
O1 Rh2 C37 133.6(4) . . ?
N5 Rh2 C37 100.3(3) . . ?
C35 Rh2 C37 63.1(4) . . ?
C38 Rh2 C37 37.8(4) . . ?
C39 Rh2 C37 63.1(4) . . ?
C36 Rh2 C37 36.5(4) . . ?
C10 Rh3 N6 89.7(3) . . ?
C10 Rh3 N2 76.8(4) . . ?
N6 Rh3 N2 86.1(3) . . ?
C10 Rh3 C46 109.6(4) . . ?
N6 Rh3 C46 159.4(3) . . ?
N2 Rh3 C46 104.8(4) . . ?
C10 Rh3 C49 118.7(4) . . ?
N6 Rh3 C49 101.6(4) . . ?
N2 Rh3 C49 162.3(4) . . ?
C46 Rh3 C49 63.3(4) . . ?
C10 Rh3 C45 96.6(4) . . ?
N6 Rh3 C45 135.0(4) . . ?
N2 Rh3 C45 138.7(4) . . ?
C46 Rh3 C45 38.5(4) . . ?
C49 Rh3 C45 37.6(4) . . ?
C10 Rh3 C47 146.8(4) . . ?
N6 Rh3 C47 123.3(3) . . ?
N2 Rh3 C47 100.0(4) . . ?
C46 Rh3 C47 38.4(4) . . ?
C49 Rh3 C47 62.4(4) . . ?
C45 Rh3 C47 63.7(4) . . ?
C10 Rh3 C48 155.3(4) . . ?
N6 Rh3 C48 96.6(3) . . ?
N2 Rh3 C48 127.3(4) . . ?
C46 Rh3 C48 62.8(4) . . ?
C49 Rh3 C48 36.6(4) . . ?
C45 Rh3 C48 62.3(4) . . ?
C47 Rh3 C48 37.0(4) . . ?
C11 Rh4 N4 86.5(4) . . ?
C11 Rh4 C55 111.9(4) . . ?
N4 Rh4 C55 161.5(4) . . ?
C11 Rh4 O3 78.6(4) . . ?
N4 Rh4 O3 89.5(3) . . ?
C55 Rh4 O3 92.8(4) . . ?
C11 Rh4 C59 95.9(4) . . ?
N4 Rh4 C59 145.3(4) . . ?
C55 Rh4 C59 38.4(4) . . ?
O3 Rh4 C59 124.9(4) . . ?
C11 Rh4 C58 115.4(5) . . ?
N4 Rh4 C58 110.3(4) . . ?
C55 Rh4 C58 63.9(5) . . ?
O3 Rh4 C58 155.6(4) . . ?
C59 Rh4 C58 38.2(5) . . ?
C11 Rh4 C56 150.1(5) . . ?
N4 Rh4 C56 122.8(4) . . ?
C55 Rh4 C56 38.7(4) . . ?
O3 Rh4 C56 94.7(4) . . ?
C59 Rh4 C56 64.0(4) . . ?
C58 Rh4 C56 62.9(5) . . ?
C11 Rh4 C57 152.4(5) . . ?
N4 Rh4 C57 100.7(4) . . ?
C55 Rh4 C57 63.7(5) . . ?
O3 Rh4 C57 127.5(4) . . ?
C59 Rh4 C57 63.3(4) . . ?
C58 Rh4 C57 37.1(5) . . ?
C56 Rh4 C57 37.5(5) . . ?
C8 N1 C4 118.7(8) . . ?
C8 N1 Rh1 125.4(7) . . ?
C4 N1 Rh1 115.2(6) . . ?
C16 N2 C12 121.3(9) . . ?
C16 N2 Rh3 124.8(7) . . ?
C12 N2 Rh3 113.5(7) . . ?
C20 N3 C17 115.6(8) . . ?
C20 N3 Rh1 118.4(6) . . ?
C17 N3 Rh1 126.0(6) . . ?
C19 N4 C18 116.4(8) . . ?
C19 N4 Rh4 121.8(6) . . ?
C18 N4 Rh4 121.7(6) . . ?
C21 N5 C24 115.4(8) . . ?
C21 N5 Rh2 123.7(6) . . ?
C24 N5 Rh2 120.8(6) . . ?
C23 N6 C22 116.1(8) . . ?
C23 N6 Rh3 116.8(6) . . ?
C22 N6 Rh3 126.9(6) . . ?
C1 O1 Rh2 115.7(6) . . ?
C9 O3 Rh4 113.1(6) . . ?
O6 S1 O5 110.9(9) . . ?
O6 S1 O7 114.0(9) . . ?
O5 S1 O7 117.3(9) . . ?
O6 S1 C65 104.1(7) . . ?
O5 S1 C65 104.2(6) . . ?
O7 S1 C65 104.6(6) . . ?
O2 C1 O1 120.0(8) . . ?
O2 C1 C2 124.4(9) . . ?
O1 C1 C2 115.4(8) . . ?
C3 C2 C1 114.3(8) . . ?
C3 C2 Rh1 116.2(6) . . ?
C1 C2 Rh1 129.4(7) . . ?
C2 C3 C4 116.2(8) . . ?
C2 C3 Rh2 115.5(6) . . ?
C4 C3 Rh2 128.0(7) . . ?
N1 C4 C5 119.7(8) . . ?
N1 C4 C3 113.5(8) . . ?
C5 C4 C3 126.4(8) . . ?
C6 C5 C4 120.9(9) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C7 C6 C5 118.1(9) . . ?
C7 C6 H6 120.9 . . ?
C5 C6 H6 120.9 . . ?
C8 C7 C6 119.3(9) . . ?
C8 C7 H7 120.4 . . ?
C6 C7 H7 120.4 . . ?
N1 C8 C7 123.2(10) . . ?
N1 C8 H8 118.4 . . ?
C7 C8 H8 118.4 . . ?
O4 C9 O3 122.2(10) . . ?
O4 C9 C10 122.2(9) . . ?
O3 C9 C10 115.4(9) . . ?
C11 C10 C9 115.9(10) . . ?
C11 C10 Rh3 117.8(8) . . ?
C9 C10 Rh3 126.1(8) . . ?
C10 C11 C12 114.3(10) . . ?
C10 C11 Rh4 115.1(8) . . ?
C12 C11 Rh4 130.4(8) . . ?
N2 C12 C13 119.4(9) . . ?
N2 C12 C11 116.1(9) . . ?
C13 C12 C11 124.0(10) . . ?
C14 C13 C12 118.2(10) . . ?
C14 C13 H13 120.9 . . ?
C12 C13 H13 120.9 . . ?
C15 C14 C13 119.1(10) . . ?
C15 C14 H14 120.5 . . ?
C13 C14 H14 120.5 . . ?
C14 C15 C16 119.5(10) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 H15 120.3 . . ?
N2 C16 C15 122.5(11) . . ?
N2 C16 H16 118.8 . . ?
C15 C16 H16 118.8 . . ?
N3 C17 C18 122.4(8) . . ?
N3 C17 H17 118.8 . . ?
C18 C17 H17 118.8 . . ?
N4 C18 C17 121.7(9) . . ?
N4 C18 H18 119.2 . . ?
C17 C18 H18 119.2 . . ?
N4 C19 C20 121.6(9) . . ?
N4 C19 H19 119.2 . . ?
C20 C19 H19 119.2 . . ?
N3 C20 C19 122.0(8) . . ?
N3 C20 H20 119.0 . . ?
C19 C20 H20 119.0 . . ?
N5 C21 C22 122.7(9) . . ?
N5 C21 H21 118.7 . . ?
C22 C21 H21 118.7 . . ?
N6 C22 C21 121.6(9) . . ?
N6 C22 H22 119.2 . . ?
C21 C22 H22 119.2 . . ?
N6 C23 C24 122.1(9) . . ?
N6 C23 H23 118.9 . . ?
C24 C23 H23 118.9 . . ?
N5 C24 C23 122.0(9) . . ?
N5 C24 H24 119.0 . . ?
C23 C24 H24 119.0 . . ?
C29 C25 C26 108.3(9) . . ?
C29 C25 C30 124.9(10) . . ?
C26 C25 C30 126.0(10) . . ?
C29 C25 Rh1 72.2(6) . . ?
C26 C25 Rh1 74.9(6) . . ?
C30 C25 Rh1 126.6(8) . . ?
C27 C26 C25 108.2(9) . . ?
C27 C26 C31 127.4(11) . . ?
C25 C26 C31 124.4(11) . . ?
C27 C26 Rh1 72.4(6) . . ?
C25 C26 Rh1 66.6(6) . . ?
C31 C26 Rh1 127.8(8) . . ?
C26 C27 C28 107.8(9) . . ?
C26 C27 C32 127.7(10) . . ?
C28 C27 C32 124.5(10) . . ?
C26 C27 Rh1 71.5(6) . . ?
C28 C27 Rh1 66.9(5) . . ?
C32 C27 Rh1 126.7(7) . . ?
C29 C28 C27 107.6(9) . . ?
C29 C28 C33 126.6(10) . . ?
C27 C28 C33 125.3(10) . . ?
C29 C28 Rh1 71.3(6) . . ?
C27 C28 Rh1 74.7(6) . . ?
C33 C28 Rh1 125.8(7) . . ?
C25 C29 C28 107.6(9) . . ?
C25 C29 C34 126.4(10) . . ?
C28 C29 C34 126.1(9) . . ?
C25 C29 Rh1 69.5(6) . . ?
C28 C29 Rh1 70.0(6) . . ?
C34 C29 Rh1 126.2(7) . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C26 C31 H31A 109.5 . . ?
C26 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C26 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C27 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C27 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C28 C33 H33A 109.5 . . ?
C28 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C28 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C29 C34 H34A 109.5 . . ?
C29 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C29 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C39 C35 C36 108.1(10) . . ?
C39 C35 C40 125.1(11) . . ?
C36 C35 C40 126.7(11) . . ?
C39 C35 Rh2 71.9(6) . . ?
C36 C35 Rh2 74.2(6) . . ?
C40 C35 Rh2 123.6(8) . . ?
C37 C36 C35 107.9(10) . . ?
C37 C36 C41 128.6(11) . . ?
C35 C36 C41 123.4(11) . . ?
C37 C36 Rh2 72.1(6) . . ?
C35 C36 Rh2 67.6(6) . . ?
C41 C36 Rh2 128.2(8) . . ?
C36 C37 C38 108.5(10) . . ?
C36 C37 C42 124.0(13) . . ?
C38 C37 C42 127.5(12) . . ?
C36 C37 Rh2 71.4(6) . . ?
C38 C37 Rh2 67.9(6) . . ?
C42 C37 Rh2 127.4(8) . . ?
C39 C38 C37 108.1(9) . . ?
C39 C38 C43 123.8(14) . . ?
C37 C38 C43 126.1(14) . . ?
C39 C38 Rh2 71.4(6) . . ?
C37 C38 Rh2 74.2(6) . . ?
C43 C38 Rh2 132.4(8) . . ?
C35 C39 C38 107.1(10) . . ?
C35 C39 C44 128.4(13) . . ?
C38 C39 C44 124.5(13) . . ?
C35 C39 Rh2 69.6(6) . . ?
C38 C39 Rh2 70.1(6) . . ?
C44 C39 Rh2 126.6(8) . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C36 C41 H41A 109.5 . . ?
C36 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C36 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C37 C42 H42A 109.5 . . ?
C37 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C37 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C38 C43 H43A 109.5 . . ?
C38 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C38 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C39 C44 H44A 109.5 . . ?
C39 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C39 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C49 C45 C46 106.0(10) . . ?
C49 C45 C50 127.6(12) . . ?
C46 C45 C50 126.3(11) . . ?
C49 C45 Rh3 70.1(6) . . ?
C46 C45 Rh3 69.5(6) . . ?
C50 C45 Rh3 128.0(8) . . ?
C45 C46 C47 107.9(10) . . ?
C45 C46 C51 128.6(11) . . ?
C47 C46 C51 123.1(11) . . ?
C45 C46 Rh3 72.0(6) . . ?
C47 C46 Rh3 72.7(6) . . ?
C51 C46 Rh3 126.9(8) . . ?
C48 C47 C46 107.1(10) . . ?
C48 C47 C52 127.7(10) . . ?
C46 C47 C52 125.1(11) . . ?
C48 C47 Rh3 72.6(6) . . ?
C46 C47 Rh3 68.9(6) . . ?
C52 C47 Rh3 126.6(7) . . ?
C49 C48 C47 108.3(10) . . ?
C49 C48 C53 126.8(11) . . ?
C47 C48 C53 124.9(10) . . ?
C49 C48 Rh3 68.9(6) . . ?
C47 C48 Rh3 70.4(6) . . ?
C53 C48 Rh3 124.9(7) . . ?
C48 C49 C45 110.5(11) . . ?
C48 C49 C54 126.7(12) . . ?
C45 C49 C54 122.4(12) . . ?
C48 C49 Rh3 74.5(7) . . ?
C45 C49 Rh3 72.2(7) . . ?
C54 C49 Rh3 126.1(9) . . ?
C45 C50 H50A 109.5 . . ?
C45 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C45 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C46 C51 H51A 109.5 . . ?
C46 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C46 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C47 C52 H52A 109.5 . . ?
C47 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C47 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C48 C53 H53A 109.5 . . ?
C48 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C48 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C49 C54 H54A 109.5 . . ?
C49 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C49 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C59 C55 C56 108.2(11) . . ?
C59 C55 C60 125.4(12) . . ?
C56 C55 C60 126.3(12) . . ?
C59 C55 Rh4 72.1(6) . . ?
C56 C55 Rh4 72.6(7) . . ?
C60 C55 Rh4 123.2(9) . . ?
C57 C56 C55 107.3(11) . . ?
C57 C56 C61 131.4(13) . . ?
C55 C56 C61 121.3(13) . . ?
C57 C56 Rh4 72.0(7) . . ?
C55 C56 Rh4 68.7(6) . . ?
C61 C56 Rh4 125.8(9) . . ?
C58 C57 C56 108.6(11) . . ?
C58 C57 C62 126.7(14) . . ?
C56 C57 C62 124.6(14) . . ?
C58 C57 Rh4 70.5(7) . . ?
C56 C57 Rh4 70.5(7) . . ?
C62 C57 Rh4 127.8(9) . . ?
C57 C58 C59 108.9(11) . . ?
C57 C58 C63 126.3(13) . . ?
C59 C58 C63 123.9(13) . . ?
C57 C58 Rh4 72.4(7) . . ?
C59 C58 Rh4 70.4(6) . . ?
C63 C58 Rh4 132.0(8) . . ?
C55 C59 C58 107.0(10) . . ?
C55 C59 C64 127.5(12) . . ?
C58 C59 C64 125.5(12) . . ?
C55 C59 Rh4 69.5(6) . . ?
C58 C59 Rh4 71.3(6) . . ?
C64 C59 Rh4 126.2(8) . . ?
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 . . ?
C56 C61 H61A 109.5 . . ?
C56 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C56 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C57 C62 H62A 109.5 . . ?
C57 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C57 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C58 C63 H63A 109.5 . . ?
C58 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C58 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C59 C64 H64A 109.5 . . ?
C59 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C59 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
F2 C65 F3 108.8(11) . . ?
F2 C65 F1 103.8(13) . . ?
F3 C65 F1 106.9(13) . . ?
F2 C65 S1 112.6(10) . . ?
F3 C65 S1 113.7(10) . . ?
F1 C65 S1 110.5(8) . . ?
O10 S2 O8 118.7(9) . . ?
O10 S2 O9 112.2(10) . . ?
O8 S2 O9 110.3(9) . . ?
O10 S2 C66 110.5(9) . . ?
O8 S2 C66 106.3(8) . . ?
O9 S2 C66 96.5(9) . . ?
F6 C66 F4 111.0(14) . . ?
F6 C66 F5 105.1(14) . . ?
F4 C66 F5 102.8(13) . . ?
F6 C66 S2 117.6(13) . . ?
F4 C66 S2 115.0(11) . . ?
F5 C66 S2 103.3(11) . . ?
O8' S2' O10' 113.1(16) . . ?
O8' S2' O9' 112.9(16) . . ?
O10' S2' O9' 111.6(15) . . ?
O8' S2' C66' 107.8(15) . . ?
O10' S2' C66' 109.1(14) . . ?
O9' S2' C66' 101.6(13) . . ?
F6' C66' F4' 104.8(17) . . ?
F6' C66' F5' 98.7(16) . . ?
F4' C66' F5' 99.9(16) . . ?
F6' C66' S2' 120.9(15) . . ?
F4' C66' S2' 119.4(17) . . ?
F5' C66' S2' 109.2(16) . . ?
O11 C67 H67A 109.5 . . ?
O11 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
O11 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C67 O11 H11 125(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Rh2 O1 C1 O2 179.4(7) . . . . ?
Rh2 O1 C1 C2 5.0(10) . . . . ?
O2 C1 C2 C3 -170.1(9) . . . . ?
O1 C1 C2 C3 4.0(12) . . . . ?
O2 C1 C2 Rh1 5.4(14) . . . . ?
O1 C1 C2 Rh1 179.6(6) . . . . ?
C1 C2 C3 C4 162.8(8) . . . . ?
Rh1 C2 C3 C4 -13.4(10) . . . . ?
C1 C2 C3 Rh2 -11.2(10) . . . . ?
Rh1 C2 C3 Rh2 172.6(4) . . . . ?
C8 N1 C4 C5 1.4(12) . . . . ?
Rh1 N1 C4 C5 172.2(6) . . . . ?
C8 N1 C4 C3 -171.7(8) . . . . ?
Rh1 N1 C4 C3 -1.0(9) . . . . ?
C2 C3 C4 N1 9.2(11) . . . . ?
Rh2 C3 C4 N1 -177.7(6) . . . . ?
C2 C3 C4 C5 -163.4(9) . . . . ?
Rh2 C3 C4 C5 9.7(13) . . . . ?
N1 C4 C5 C6 -2.1(13) . . . . ?
C3 C4 C5 C6 170.1(9) . . . . ?
C4 C5 C6 C7 1.2(13) . . . . ?
C5 C6 C7 C8 0.3(13) . . . . ?
C4 N1 C8 C7 0.1(14) . . . . ?
Rh1 N1 C8 C7 -169.6(7) . . . . ?
C6 C7 C8 N1 -1.0(14) . . . . ?
Rh4 O3 C9 O4 -178.0(8) . . . . ?
Rh4 O3 C9 C10 6.5(10) . . . . ?
O4 C9 C10 C11 -171.6(10) . . . . ?
O3 C9 C10 C11 3.8(13) . . . . ?
O4 C9 C10 Rh3 2.8(14) . . . . ?
O3 C9 C10 Rh3 178.3(6) . . . . ?
C9 C10 C11 C12 162.0(8) . . . . ?
Rh3 C10 C11 C12 -13.0(12) . . . . ?
C9 C10 C11 Rh4 -12.9(12) . . . . ?
Rh3 C10 C11 Rh4 172.1(4) . . . . ?
C16 N2 C12 C13 2.0(14) . . . . ?
Rh3 N2 C12 C13 175.2(7) . . . . ?
C16 N2 C12 C11 -170.6(9) . . . . ?
Rh3 N2 C12 C11 2.6(11) . . . . ?
C10 C11 C12 N2 6.4(13) . . . . ?
Rh4 C11 C12 N2 -179.7(7) . . . . ?
C10 C11 C12 C13 -165.8(9) . . . . ?
Rh4 C11 C12 C13 8.1(15) . . . . ?
N2 C12 C13 C14 -3.2(13) . . . . ?
C11 C12 C13 C14 168.8(9) . . . . ?
C12 C13 C14 C15 2.7(14) . . . . ?
C13 C14 C15 C16 -1.1(14) . . . . ?
C12 N2 C16 C15 -0.3(15) . . . . ?
Rh3 N2 C16 C15 -172.7(7) . . . . ?
C14 C15 C16 N2 -0.2(15) . . . . ?
C20 N3 C17 C18 5.0(13) . . . . ?
Rh1 N3 C17 C18 -172.4(7) . . . . ?
C19 N4 C18 C17 -5.0(14) . . . . ?
Rh4 N4 C18 C17 171.5(7) . . . . ?
N3 C17 C18 N4 -0.3(15) . . . . ?
C18 N4 C19 C20 5.5(13) . . . . ?
Rh4 N4 C19 C20 -171.0(7) . . . . ?
C17 N3 C20 C19 -4.4(13) . . . . ?
Rh1 N3 C20 C19 173.1(7) . . . . ?
N4 C19 C20 N3 -0.8(14) . . . . ?
C24 N5 C21 C22 -1.6(13) . . . . ?
Rh2 N5 C21 C22 174.2(7) . . . . ?
C23 N6 C22 C21 3.7(13) . . . . ?
Rh3 N6 C22 C21 -170.4(7) . . . . ?
N5 C21 C22 N6 -1.1(14) . . . . ?
C22 N6 C23 C24 -3.7(13) . . . . ?
Rh3 N6 C23 C24 171.1(7) . . . . ?
C21 N5 C24 C23 1.6(13) . . . . ?
Rh2 N5 C24 C23 -174.2(7) . . . . ?
N6 C23 C24 N5 1.0(15) . . . . ?
C29 C25 C26 C27 -4.3(12) . . . . ?
C30 C25 C26 C27 -174.6(10) . . . . ?
Rh1 C25 C26 C27 60.7(7) . . . . ?
C29 C25 C26 C31 174.1(10) . . . . ?
C30 C25 C26 C31 3.8(17) . . . . ?
Rh1 C25 C26 C31 -120.9(11) . . . . ?
C29 C25 C26 Rh1 -65.0(7) . . . . ?
C30 C25 C26 Rh1 124.6(11) . . . . ?
C25 C26 C27 C28 0.0(11) . . . . ?
C31 C26 C27 C28 -178.4(10) . . . . ?
Rh1 C26 C27 C28 57.1(7) . . . . ?
C25 C26 C27 C32 -179.6(10) . . . . ?
C31 C26 C27 C32 2.0(18) . . . . ?
Rh1 C26 C27 C32 -122.5(11) . . . . ?
C25 C26 C27 Rh1 -57.1(7) . . . . ?
C31 C26 C27 Rh1 124.5(11) . . . . ?
C26 C27 C28 C29 4.2(11) . . . . ?
C32 C27 C28 C29 -176.1(9) . . . . ?
Rh1 C27 C28 C29 64.2(7) . . . . ?
C26 C27 C28 C33 176.7(10) . . . . ?
C32 C27 C28 C33 -3.6(16) . . . . ?
Rh1 C27 C28 C33 -123.3(11) . . . . ?
C26 C27 C28 Rh1 -60.0(7) . . . . ?
C32 C27 C28 Rh1 119.7(10) . . . . ?
C26 C25 C29 C28 6.9(11) . . . . ?
C30 C25 C29 C28 177.4(10) . . . . ?
Rh1 C25 C29 C28 -59.9(7) . . . . ?
C26 C25 C29 C34 -172.7(10) . . . . ?
C30 C25 C29 C34 -2.2(17) . . . . ?
Rh1 C25 C29 C34 120.5(10) . . . . ?
C26 C25 C29 Rh1 66.8(7) . . . . ?
C30 C25 C29 Rh1 -122.7(11) . . . . ?
C27 C28 C29 C25 -6.9(11) . . . . ?
C33 C28 C29 C25 -179.2(10) . . . . ?
Rh1 C28 C29 C25 59.6(7) . . . . ?
C27 C28 C29 C34 172.7(9) . . . . ?
C33 C28 C29 C34 0.4(17) . . . . ?
Rh1 C28 C29 C34 -120.8(10) . . . . ?
C27 C28 C29 Rh1 -66.5(7) . . . . ?
C33 C28 C29 Rh1 121.2(11) . . . . ?
C39 C35 C36 C37 -3.3(11) . . . . ?
C40 C35 C36 C37 -178.5(10) . . . . ?
Rh2 C35 C36 C37 61.1(7) . . . . ?
C39 C35 C36 C41 173.7(10) . . . . ?
C40 C35 C36 C41 -1.5(17) . . . . ?
Rh2 C35 C36 C41 -122.0(10) . . . . ?
C39 C35 C36 Rh2 -64.4(7) . . . . ?
C40 C35 C36 Rh2 120.4(11) . . . . ?
C35 C36 C37 C38 -0.3(11) . . . . ?
C41 C36 C37 C38 -177.0(10) . . . . ?
Rh2 C36 C37 C38 58.0(7) . . . . ?
C35 C36 C37 C42 178.7(10) . . . . ?
C41 C36 C37 C42 2.0(17) . . . . ?
Rh2 C36 C37 C42 -123.1(10) . . . . ?
C35 C36 C37 Rh2 -58.3(7) . . . . ?
C41 C36 C37 Rh2 125.0(11) . . . . ?
C36 C37 C38 C39 3.7(11) . . . . ?
C42 C37 C38 C39 -175.2(10) . . . . ?
Rh2 C37 C38 C39 63.8(7) . . . . ?
C36 C37 C38 C43 168.5(10) . . . . ?
C42 C37 C38 C43 -10.5(17) . . . . ?
Rh2 C37 C38 C43 -131.4(11) . . . . ?
C36 C37 C38 Rh2 -60.1(7) . . . . ?
C42 C37 C38 Rh2 121.0(11) . . . . ?
C36 C35 C39 C38 5.5(11) . . . . ?
C40 C35 C39 C38 -179.2(10) . . . . ?
Rh2 C35 C39 C38 -60.4(7) . . . . ?
C36 C35 C39 C44 -173.0(11) . . . . ?
C40 C35 C39 C44 2.3(17) . . . . ?
Rh2 C35 C39 C44 121.1(11) . . . . ?
C36 C35 C39 Rh2 65.9(7) . . . . ?
C40 C35 C39 Rh2 -118.8(11) . . . . ?
C37 C38 C39 C35 -5.7(11) . . . . ?
C43 C38 C39 C35 -170.8(10) . . . . ?
Rh2 C38 C39 C35 60.0(7) . . . . ?
C37 C38 C39 C44 172.9(10) . . . . ?
C43 C38 C39 C44 7.8(17) . . . . ?
Rh2 C38 C39 C44 -121.4(11) . . . . ?
C37 C38 C39 Rh2 -65.7(7) . . . . ?
C43 C38 C39 Rh2 129.1(10) . . . . ?
C49 C45 C46 C47 3.3(12) . . . . ?
C50 C45 C46 C47 -172.9(10) . . . . ?
Rh3 C45 C46 C47 64.3(7) . . . . ?
C49 C45 C46 C51 175.8(11) . . . . ?
C50 C45 C46 C51 -0.5(18) . . . . ?
Rh3 C45 C46 C51 -123.2(11) . . . . ?
C49 C45 C46 Rh3 -61.0(7) . . . . ?
C50 C45 C46 Rh3 122.8(11) . . . . ?
C45 C46 C47 C48 -0.9(11) . . . . ?
C51 C46 C47 C48 -173.9(10) . . . . ?
Rh3 C46 C47 C48 63.0(7) . . . . ?
C45 C46 C47 C52 175.5(10) . . . . ?
C51 C46 C47 C52 2.5(16) . . . . ?
Rh3 C46 C47 C52 -120.6(10) . . . . ?
C45 C46 C47 Rh3 -63.9(7) . . . . ?
C51 C46 C47 Rh3 123.1(10) . . . . ?
C46 C47 C48 C49 -2.0(11) . . . . ?
C52 C47 C48 C49 -178.2(10) . . . . ?
Rh3 C47 C48 C49 58.7(7) . . . . ?
C46 C47 C48 C53 179.9(9) . . . . ?
C52 C47 C48 C53 3.6(16) . . . . ?
Rh3 C47 C48 C53 -119.5(9) . . . . ?
C46 C47 C48 Rh3 -60.6(7) . . . . ?
C52 C47 C48 Rh3 123.2(11) . . . . ?
C47 C48 C49 C45 4.2(12) . . . . ?
C53 C48 C49 C45 -177.7(9) . . . . ?
Rh3 C48 C49 C45 63.8(8) . . . . ?
C47 C48 C49 C54 176.7(12) . . . . ?
C53 C48 C49 C54 -5.2(18) . . . . ?
Rh3 C48 C49 C54 -123.7(13) . . . . ?
C47 C48 C49 Rh3 -59.6(7) . . . . ?
C53 C48 C49 Rh3 118.6(10) . . . . ?
C46 C45 C49 C48 -4.6(12) . . . . ?
C50 C45 C49 C48 171.5(10) . . . . ?
Rh3 C45 C49 C48 -65.2(8) . . . . ?
C46 C45 C49 C54 -177.5(11) . . . . ?
C50 C45 C49 C54 -1.3(19) . . . . ?
Rh3 C45 C49 C54 121.9(12) . . . . ?
C46 C45 C49 Rh3 60.6(7) . . . . ?
C50 C45 C49 Rh3 -123.3(12) . . . . ?
C59 C55 C56 C57 -1.7(13) . . . . ?
C60 C55 C56 C57 -179.2(11) . . . . ?
Rh4 C55 C56 C57 62.0(8) . . . . ?
C59 C55 C56 C61 176.5(11) . . . . ?
C60 C55 C56 C61 -1.0(19) . . . . ?
Rh4 C55 C56 C61 -119.8(12) . . . . ?
C59 C55 C56 Rh4 -63.8(7) . . . . ?
C60 C55 C56 Rh4 118.8(12) . . . . ?
C55 C56 C57 C58 0.6(13) . . . . ?
C61 C56 C57 C58 -177.4(13) . . . . ?
Rh4 C56 C57 C58 60.4(8) . . . . ?
C55 C56 C57 C62 177.0(11) . . . . ?
C61 C56 C57 C62 -1(2) . . . . ?
Rh4 C56 C57 C62 -123.1(12) . . . . ?
C55 C56 C57 Rh4 -59.9(8) . . . . ?
C61 C56 C57 Rh4 122.2(14) . . . . ?
C56 C57 C58 C59 0.8(13) . . . . ?
C62 C57 C58 C59 -175.5(11) . . . . ?
Rh4 C57 C58 C59 61.3(7) . . . . ?
C56 C57 C58 C63 169.9(11) . . . . ?
C62 C57 C58 C63 -6(2) . . . . ?
Rh4 C57 C58 C63 -129.6(12) . . . . ?
C56 C57 C58 Rh4 -60.5(8) . . . . ?
C62 C57 C58 Rh4 123.1(12) . . . . ?
C56 C55 C59 C58 2.2(12) . . . . ?
C60 C55 C59 C58 179.7(11) . . . . ?
Rh4 C55 C59 C58 -61.9(7) . . . . ?
C56 C55 C59 C64 -175.4(11) . . . . ?
C60 C55 C59 C64 2.1(18) . . . . ?
Rh4 C55 C59 C64 120.5(11) . . . . ?
C56 C55 C59 Rh4 64.1(8) . . . . ?
C60 C55 C59 Rh4 -118.4(12) . . . . ?
C57 C58 C59 C55 -1.9(12) . . . . ?
C63 C58 C59 C55 -171.3(10) . . . . ?
Rh4 C58 C59 C55 60.7(7) . . . . ?
C57 C58 C59 C64 175.8(10) . . . . ?
C63 C58 C59 C64 6.4(17) . . . . ?
Rh4 C58 C59 C64 -121.7(11) . . . . ?
C57 C58 C59 Rh4 -62.6(8) . . . . ?
C63 C58 C59 Rh4 128.0(11) . . . . ?
O6 S1 C65 F2 -67.8(13) . . . . ?
O5 S1 C65 F2 175.9(12) . . . . ?
O7 S1 C65 F2 52.2(14) . . . . ?
O6 S1 C65 F3 56.5(13) . . . . ?
O5 S1 C65 F3 -59.8(13) . . . . ?
O7 S1 C65 F3 176.5(12) . . . . ?
O6 S1 C65 F1 176.7(12) . . . . ?
O5 S1 C65 F1 60.3(13) . . . . ?
O7 S1 C65 F1 -63.4(13) . . . . ?
O10 S2 C66 F6 -95.3(18) . . . . ?
O8 S2 C66 F6 34.7(18) . . . . ?
O9 S2 C66 F6 148.1(18) . . . . ?
O10 S2 C66 F4 38.4(17) . . . . ?
O8 S2 C66 F4 168.4(14) . . . . ?
O9 S2 C66 F4 -78.2(16) . . . . ?
O10 S2 C66 F5 149.6(13) . . . . ?
O8 S2 C66 F5 -80.4(13) . . . . ?
O9 S2 C66 F5 32.9(14) . . . . ?
O8' S2' C66' F6' -17(3) . . . . ?
O10' S2' C66' F6' 106(3) . . . . ?
O9' S2' C66' F6' -136(3) . . . . ?
O8' S2' C66' F4' -150(3) . . . . ?
O10' S2' C66' F4' -27(3) . . . . ?
O9' S2' C66' F4' 91(3) . . . . ?
O8' S2' C66' F5' 96(3) . . . . ?
O10' S2' C66' F5' -141(3) . . . . ?
O9' S2' C66' F5' -23(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O11 H11 O2 0.86(7) 2.12(7) 2.950(11) 162(10) 1_445

_refine_diff_density_max         7.315
_refine_diff_density_min         -2.513
_refine_diff_density_rms         0.186

_shelxl_version_number           2013-2

####################################################################### 
# 
# 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_2b
_database_code_depnum_ccdc_archive 'CCDC 960938'
_audit_update_record             
;
2016-03-07 deposited with the CCDC.
2016-03-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C82 H112 F6 N6 O20 Rh4 S2'
_chemical_formula_weight         2091.53

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'
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   35.819(2)
_cell_length_b                   14.2489(9)
_cell_length_c                   19.1425(13)
_cell_angle_alpha                90
_cell_angle_beta                 109.8460(10)
_cell_angle_gamma                90
_cell_volume                     9189.7(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9918
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      26.37

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_F_000             4288
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.832
_shelx_estimated_absorpt_T_min   0.865
_shelx_estimated_absorpt_T_max   0.944
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.675
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30406
_diffrn_reflns_av_unetI/netI     0.0320
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.209
_diffrn_reflns_theta_max         26.383
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             9331
_reflns_number_gt                7633
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences.  
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 The triflate anion was disordered and it was divided into
 two parts (50:50 for sulfonate fragment and 45:55 for
 trifluoromethyl fragment). 8 DFIX and 6 ISOR instructions
 were used to refine the anion and solvent so that there were
 44 restraints used. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
; 
 w=1/[σ²(Fo²)+(0.0890P)²+37.3102P] 
 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_number_reflns         9331
_refine_ls_number_parameters     566
_refine_ls_number_restraints     44
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0544
_refine_ls_wR_factor_ref         0.1565
_refine_ls_wR_factor_gt          0.1488
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_restrained_S_all      1.102
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 0.500 0.257 889.7 211.6
2 0.500 0.000 0.499 889.7 211.6
_platon_squeeze_details          
;
 In asymmetric unit of this data, there were disordered 
 solvents (three water and one methanol molecules) which 
 could not be restrained properly. Therefore, SQUEEZE 
 algorithm was used to omit them. 
;

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 0.12572(2) 0.80408(2) 0.39308(2) 0.02695(12) Uani 1 1 d . . . . .
Rh2 Rh 0.14600(2) 1.13652(2) 0.43556(2) 0.02714(12) Uani 1 1 d . . . . .
O1 O 0.10671(10) 1.0951(2) 0.33182(18) 0.0348(7) Uani 1 1 d . . . . .
O2 O 0.07822(10) 0.9723(2) 0.26346(18) 0.0394(8) Uani 1 1 d . . . . .
S1 S 0.20660(6) 0.45990(11) 0.18912(9) 0.0564(4) Uani 1 1 d . . . . .
O3 O 0.2089(5) 0.5028(12) 0.1226(7) 0.080(5) Uani 0.50(2) 1 d . . P A 1
O4 O 0.2479(5) 0.4402(9) 0.2355(8) 0.089(7) Uani 0.50(2) 1 d . . P A 1
O5 O 0.1796(6) 0.3912(10) 0.1778(15) 0.118(10) Uani 0.50(2) 1 d . U P A 1
F1 F 0.1647(8) 0.6139(13) 0.1841(11) 0.169(15) Uani 0.451(15) 1 d D . P B 1
F2 F 0.1546(4) 0.5208(7) 0.2514(8) 0.078(4) Uani 0.451(15) 1 d D . P B 1
F3 F 0.2087(4) 0.584(2) 0.2932(13) 0.151(12) Uani 0.451(15) 1 d D U P B 1
O3' O 0.2298(8) 0.5129(13) 0.1631(18) 0.133(10) Uani 0.50(2) 1 d . U P A 2
O4' O 0.2184(7) 0.3956(12) 0.2432(8) 0.110(9) Uani 0.50(2) 1 d . . P A 2
O5' O 0.1709(7) 0.4313(14) 0.1313(9) 0.119(7) Uani 0.50(2) 1 d . U P A 2
F1' F 0.1937(8) 0.5272(8) 0.3012(7) 0.140(8) Uani 0.549(15) 1 d D U P B 2
F2' F 0.2129(3) 0.6267(5) 0.2434(6) 0.068(3) Uani 0.549(15) 1 d D . P B 2
F3' F 0.1549(3) 0.5848(12) 0.1931(10) 0.128(8) Uani 0.549(15) 1 d D U P B 2
N1 N 0.15634(11) 0.8437(3) 0.5034(2) 0.0284(8) Uani 1 1 d . . . . .
N2 N 0.07206(11) 0.8138(3) 0.4166(2) 0.0304(8) Uani 1 1 d . . . . .
N3 N -0.09604(11) 0.8609(3) 0.5295(2) 0.0302(8) Uani 1 1 d . . . . .
C1 C 0.16858(15) 0.7859(4) 0.5612(3) 0.0357(10) Uani 1 1 d . . . . .
H1 H 0.1628 0.7209 0.5532 0.043 Uiso 1 1 calc R U . . .
C2 C 0.18927(16) 0.8162(4) 0.6325(3) 0.0380(11) Uani 1 1 d . . . . .
H2 H 0.1977 0.7728 0.6725 0.046 Uiso 1 1 calc R U . . .
C3 C 0.19744(15) 0.9098(4) 0.6443(3) 0.0380(11) Uani 1 1 d . . . . .
H3 H 0.2118 0.9324 0.6927 0.046 Uiso 1 1 calc R U . . .
C4 C 0.18445(14) 0.9716(3) 0.5846(3) 0.0329(10) Uani 1 1 d . . . . .
H4 H 0.1896 1.0370 0.5918 0.040 Uiso 1 1 calc R U . . .
C5 C 0.16364(12) 0.9362(3) 0.5137(2) 0.0272(9) Uani 1 1 d . . . . .
C6 C 0.14644(12) 0.9948(3) 0.4473(2) 0.0271(9) Uani 1 1 d . . . . .
C7 C 0.12562(12) 0.9460(3) 0.3863(2) 0.0270(9) Uani 1 1 d . . . . .
C8 C 0.10201(12) 1.0062(3) 0.3216(2) 0.0271(9) Uani 1 1 d . . . . .
C9 C 0.06592(17) 0.7569(4) 0.4667(3) 0.0461(13) Uani 1 1 d . . . . .
H9 H 0.0848 0.7089 0.4876 0.055 Uiso 1 1 calc R U . . .
C10 C 0.03364(16) 0.7639(4) 0.4898(3) 0.0496(14) Uani 1 1 d . . . . .
H10 H 0.0308 0.7216 0.5260 0.060 Uiso 1 1 calc R U . . .
C11 C 0.00526(13) 0.8325(3) 0.4604(3) 0.0321(10) Uani 1 1 d . . . . .
C12 C 0.01072(14) 0.8890(4) 0.4061(3) 0.0425(12) Uani 1 1 d . . . . .
H12 H -0.0083 0.9359 0.3829 0.051 Uiso 1 1 calc R U . . .
C13 C 0.04391(15) 0.8771(4) 0.3856(3) 0.0407(12) Uani 1 1 d . . . . .
H13 H 0.0468 0.9160 0.3474 0.049 Uiso 1 1 calc R U . . .
C14 C -0.06369(18) 0.8182(6) 0.5718(4) 0.067(2) Uani 1 1 d . . . . .
H14 H -0.0632 0.7933 0.6181 0.080 Uiso 1 1 calc R U . . .
C15 C -0.03028(18) 0.8081(5) 0.5517(4) 0.067(2) Uani 1 1 d . . . . .
H15 H -0.0077 0.7763 0.5840 0.080 Uiso 1 1 calc R U . . .
C16 C -0.02943(13) 0.8437(3) 0.4850(3) 0.0316(10) Uani 1 1 d . . . . .
C17 C -0.06358(17) 0.8901(4) 0.4423(3) 0.0490(14) Uani 1 1 d . . . . .
H17 H -0.0650 0.9168 0.3960 0.059 Uiso 1 1 calc R U . . .
C18 C -0.09534(16) 0.8977(4) 0.4668(3) 0.0474(13) Uani 1 1 d . . . . .
H18 H -0.1180 0.9313 0.4370 0.057 Uiso 1 1 calc R U . . .
C19 C 0.17352(15) 0.7483(4) 0.3626(3) 0.0385(11) Uani 1 1 d . . . . .
C20 C 0.15682(17) 0.6683(4) 0.3882(3) 0.0423(12) Uani 1 1 d . . . . .
C21 C 0.11729(18) 0.6586(4) 0.3431(3) 0.0442(12) Uani 1 1 d . . . . .
C22 C 0.10825(16) 0.7326(4) 0.2874(3) 0.0399(11) Uani 1 1 d . . . . .
C23 C 0.14448(16) 0.7825(4) 0.2967(3) 0.0387(11) Uani 1 1 d . . . . .
C24 C 0.21591(17) 0.7806(5) 0.3928(4) 0.0569(16) Uani 1 1 d . . . . .
H24A H 0.2331 0.7336 0.3818 0.085 Uiso 1 1 calc R U . . .
H24B H 0.2237 0.7890 0.4467 0.085 Uiso 1 1 calc R U . . .
H24C H 0.2186 0.8404 0.3697 0.085 Uiso 1 1 calc R U . . .
C25 C 0.1794(2) 0.6044(4) 0.4506(3) 0.0594(17) Uani 1 1 d . . . . .
H25A H 0.1615 0.5807 0.4756 0.089 Uiso 1 1 calc R U . . .
H25B H 0.2012 0.6392 0.4862 0.089 Uiso 1 1 calc R U . . .
H25C H 0.1901 0.5515 0.4307 0.089 Uiso 1 1 calc R U . . .
C26 C 0.0880(2) 0.5867(4) 0.3494(4) 0.0678(19) Uani 1 1 d . . . . .
H26A H 0.0839 0.5395 0.3103 0.102 Uiso 1 1 calc R U . . .
H26B H 0.0627 0.6174 0.3440 0.102 Uiso 1 1 calc R U . . .
H26C H 0.0982 0.5562 0.3981 0.102 Uiso 1 1 calc R U . . .
C27 C 0.06950(19) 0.7429(5) 0.2247(3) 0.0590(16) Uani 1 1 d . . . . .
H27A H 0.0624 0.8095 0.2174 0.088 Uiso 1 1 calc R U . . .
H27B H 0.0487 0.7087 0.2367 0.088 Uiso 1 1 calc R U . . .
H27C H 0.0721 0.7172 0.1791 0.088 Uiso 1 1 calc R U . . .
C28 C 0.1507(2) 0.8567(4) 0.2458(3) 0.0508(14) Uani 1 1 d . . . . .
H28A H 0.1723 0.8986 0.2739 0.076 Uiso 1 1 calc R U . . .
H28B H 0.1262 0.8931 0.2245 0.076 Uiso 1 1 calc R U . . .
H28C H 0.1576 0.8267 0.2057 0.076 Uiso 1 1 calc R U . . .
C29 C 0.16608(16) 1.2831(3) 0.4662(3) 0.0394(11) Uani 1 1 d . . . . .
C30 C 0.19297(14) 1.2153(3) 0.5158(3) 0.0322(10) Uani 1 1 d . . . . .
C31 C 0.20997(13) 1.1602(3) 0.4717(3) 0.0314(9) Uani 1 1 d . . . . .
C32 C 0.19084(15) 1.1873(4) 0.3962(3) 0.0379(11) Uani 1 1 d . . . . .
C33 C 0.16465(15) 1.2667(4) 0.3943(3) 0.0405(11) Uani 1 1 d . . . . .
C34 C 0.1433(2) 1.3554(4) 0.4930(4) 0.0600(17) Uani 1 1 d . . . . .
H34A H 0.1614 1.4054 0.5195 0.090 Uiso 1 1 calc R U . . .
H34B H 0.1314 1.3257 0.5266 0.090 Uiso 1 1 calc R U . . .
H34C H 0.1223 1.3822 0.4504 0.090 Uiso 1 1 calc R U . . .
C35 C 0.20626(19) 1.2219(4) 0.5983(3) 0.0490(14) Uani 1 1 d . . . . .
H35A H 0.2264 1.1738 0.6202 0.073 Uiso 1 1 calc R U . . .
H35B H 0.1835 1.2121 0.6149 0.073 Uiso 1 1 calc R U . . .
H35C H 0.2176 1.2841 0.6141 0.073 Uiso 1 1 calc R U . . .
C36 C 0.24216(15) 1.0887(4) 0.4985(3) 0.0428(12) Uani 1 1 d . . . . .
H36A H 0.2387 1.0407 0.4601 0.064 Uiso 1 1 calc R U . . .
H36B H 0.2408 1.0592 0.5438 0.064 Uiso 1 1 calc R U . . .
H36C H 0.2680 1.1192 0.5091 0.064 Uiso 1 1 calc R U . . .
C37 C 0.1979(2) 1.1483(5) 0.3288(3) 0.0574(16) Uani 1 1 d . . . . .
H37A H 0.2123 1.1946 0.3098 0.086 Uiso 1 1 calc R U . . .
H37B H 0.1724 1.1343 0.2904 0.086 Uiso 1 1 calc R U . . .
H37C H 0.2137 1.0907 0.3423 0.086 Uiso 1 1 calc R U . . .
C38 C 0.1412(2) 1.3168(5) 0.3250(4) 0.0686(19) Uani 1 1 d . . . . .
H38A H 0.1182 1.3470 0.3322 0.103 Uiso 1 1 calc R U . . .
H38B H 0.1321 1.2718 0.2840 0.103 Uiso 1 1 calc R U . . .
H38C H 0.1578 1.3646 0.3133 0.103 Uiso 1 1 calc R U . . .
C39 C 0.1869(3) 0.5515(4) 0.2325(4) 0.072(2) Uani 1 1 d D . . . .
C40 C 0.0958(2) 0.1170(6) 0.1436(4) 0.072(2) Uani 1 1 d . . . . .
H40A H 0.1072 0.1745 0.1705 0.108 Uiso 1 1 calc R U . . .
H40B H 0.0920 0.1249 0.0907 0.108 Uiso 1 1 calc R U . . .
H40C H 0.1138 0.0642 0.1636 0.108 Uiso 1 1 calc R U . . .
O6 O 0.05974(17) 0.0994(5) 0.1518(3) 0.0944(19) Uani 1 1 d D . . . .
H6 H 0.053(3) 0.060(7) 0.193(5) 0.142 Uiso 1 1 d D U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 C7 2.027(4) . ?
Rh1 N1 2.099(4) . ?
Rh1 N2 2.122(4) . ?
Rh1 C19 2.141(4) . ?
Rh1 C22 2.160(5) . ?
Rh1 C23 2.188(5) . ?
Rh1 C20 2.251(5) . ?
Rh1 C21 2.261(5) . ?
Rh2 C6 2.031(4) . ?
Rh2 O1 2.092(3) . ?
Rh2 N3 2.113(4) 5_576 ?
Rh2 C32 2.120(5) . ?
Rh2 C30 2.167(4) . ?
Rh2 C31 2.183(4) . ?
Rh2 C33 2.206(5) . ?
Rh2 C29 2.221(5) . ?
O1 C8 1.284(6) . ?
O2 C8 1.247(5) . ?
S1 O3' 1.337(14) . ?
S1 O4' 1.338(13) . ?
S1 O5 1.342(11) . ?
S1 O5' 1.44(2) . ?
S1 O3 1.440(14) . ?
S1 O4 1.472(12) . ?
S1 C39 1.813(7) . ?
F1 C39 1.336(15) . ?
F2 C39 1.397(12) . ?
F3 C39 1.247(13) . ?
F1' C39 1.301(11) . ?
F2' C39 1.386(10) . ?
F3' C39 1.233(13) . ?
N1 C1 1.329(6) . ?
N1 C5 1.345(6) . ?
N2 C9 1.329(6) . ?
N2 C13 1.333(6) . ?
N3 C14 1.315(7) . ?
N3 C18 1.317(7) . ?
N3 Rh2 2.113(4) 5_576 ?
C1 C2 1.381(7) . ?
C1 H1 0.9500 . ?
C2 C3 1.369(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.392(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.401(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.470(6) . ?
C6 C7 1.345(6) . ?
C7 C8 1.508(6) . ?
C9 C10 1.375(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.384(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.380(7) . ?
C11 C16 1.480(6) . ?
C12 C13 1.383(7) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.383(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.383(8) . ?
C15 H15 0.9500 . ?
C16 C17 1.387(7) . ?
C17 C18 1.374(7) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C23 1.420(7) . ?
C19 C20 1.449(8) . ?
C19 C24 1.502(8) . ?
C20 C21 1.393(8) . ?
C20 C25 1.501(8) . ?
C21 C22 1.456(8) . ?
C21 C26 1.500(9) . ?
C22 C23 1.437(8) . ?
C22 C27 1.502(8) . ?
C23 C28 1.505(7) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C33 1.379(8) . ?
C29 C30 1.463(7) . ?
C29 C34 1.509(8) . ?
C30 C31 1.432(6) . ?
C30 C35 1.490(7) . ?
C31 C32 1.426(7) . ?
C31 C36 1.493(7) . ?
C32 C33 1.462(8) . ?
C32 C37 1.502(8) . ?
C33 C38 1.490(8) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C40 O6 1.375(9) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
O6 H6 1.06(5) . ?

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
C7 Rh1 N1 77.55(16) . . ?
C7 Rh1 N2 88.06(15) . . ?
N1 Rh1 N2 88.30(14) . . ?
C7 Rh1 C19 109.70(19) . . ?
N1 Rh1 C19 100.43(17) . . ?
N2 Rh1 C19 161.45(18) . . ?
C7 Rh1 C22 114.67(19) . . ?
N1 Rh1 C22 162.84(17) . . ?
N2 Rh1 C22 103.58(18) . . ?
C19 Rh1 C22 64.8(2) . . ?
C7 Rh1 C23 94.64(18) . . ?
N1 Rh1 C23 132.86(17) . . ?
N2 Rh1 C23 138.38(18) . . ?
C19 Rh1 C23 38.29(19) . . ?
C22 Rh1 C23 38.6(2) . . ?
C7 Rh1 C20 147.73(19) . . ?
N1 Rh1 C20 100.16(17) . . ?
N2 Rh1 C20 124.18(18) . . ?
C19 Rh1 C20 38.4(2) . . ?
C22 Rh1 C20 62.96(19) . . ?
C23 Rh1 C20 63.01(19) . . ?
C7 Rh1 C21 153.05(19) . . ?
N1 Rh1 C21 128.44(18) . . ?
N2 Rh1 C21 98.60(18) . . ?
C19 Rh1 C21 63.2(2) . . ?
C22 Rh1 C21 38.4(2) . . ?
C23 Rh1 C21 63.2(2) . . ?
C20 Rh1 C21 36.0(2) . . ?
C6 Rh2 O1 78.58(15) . . ?
C6 Rh2 N3 87.59(15) . 5_576 ?
O1 Rh2 N3 86.34(14) . 5_576 ?
C6 Rh2 C32 113.60(19) . . ?
O1 Rh2 C32 96.05(16) . . ?
N3 Rh2 C32 158.76(18) 5_576 . ?
C6 Rh2 C30 117.48(18) . . ?
O1 Rh2 C30 158.35(15) . . ?
N3 Rh2 C30 107.69(16) 5_576 . ?
C32 Rh2 C30 64.89(18) . . ?
C6 Rh2 C31 98.67(17) . . ?
O1 Rh2 C31 129.77(15) . . ?
N3 Rh2 C31 143.89(16) 5_576 . ?
C32 Rh2 C31 38.68(18) . . ?
C30 Rh2 C31 38.43(17) . . ?
C6 Rh2 C33 152.06(19) . . ?
O1 Rh2 C33 94.90(16) . . ?
N3 Rh2 C33 119.37(18) 5_576 . ?
C32 Rh2 C33 39.4(2) . . ?
C30 Rh2 C33 64.00(18) . . ?
C31 Rh2 C33 64.56(18) . . ?
C6 Rh2 C29 156.3(2) . . ?
O1 Rh2 C29 124.68(17) . . ?
N3 Rh2 C29 97.66(17) 5_576 . ?
C32 Rh2 C29 63.67(19) . . ?
C30 Rh2 C29 38.94(19) . . ?
C31 Rh2 C29 63.91(19) . . ?
C33 Rh2 C29 36.3(2) . . ?
C8 O1 Rh2 115.7(3) . . ?
O3' S1 O4' 127.0(15) . . ?
O3' S1 O5' 112.0(14) . . ?
O4' S1 O5' 111.5(12) . . ?
O5 S1 O3 114.9(12) . . ?
O5 S1 O4 118.7(11) . . ?
O3 S1 O4 105.5(9) . . ?
O3' S1 C39 98.7(8) . . ?
O4' S1 C39 102.1(6) . . ?
O5 S1 C39 103.2(6) . . ?
O5' S1 C39 100.1(7) . . ?
O3 S1 C39 104.3(6) . . ?
O4 S1 C39 109.2(5) . . ?
C1 N1 C5 119.4(4) . . ?
C1 N1 Rh1 125.7(3) . . ?
C5 N1 Rh1 114.9(3) . . ?
C9 N2 C13 116.7(4) . . ?
C9 N2 Rh1 119.8(3) . . ?
C13 N2 Rh1 123.5(3) . . ?
C14 N3 C18 117.3(4) . . ?
C14 N3 Rh2 118.5(4) . 5_576 ?
C18 N3 Rh2 124.1(3) . 5_576 ?
N1 C1 C2 123.0(5) . . ?
N1 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
C3 C2 C1 118.7(4) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C2 C3 C4 119.2(5) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C3 C4 C5 119.1(4) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
N1 C5 C4 120.6(4) . . ?
N1 C5 C6 115.2(4) . . ?
C4 C5 C6 124.2(4) . . ?
C7 C6 C5 113.8(4) . . ?
C7 C6 Rh2 115.9(3) . . ?
C5 C6 Rh2 130.2(3) . . ?
C6 C7 C8 114.2(4) . . ?
C6 C7 Rh1 118.1(3) . . ?
C8 C7 Rh1 127.5(3) . . ?
O2 C8 O1 122.2(4) . . ?
O2 C8 C7 122.4(4) . . ?
O1 C8 C7 115.3(4) . . ?
N2 C9 C10 123.4(5) . . ?
N2 C9 H9 118.3 . . ?
C10 C9 H9 118.3 . . ?
C9 C10 C11 120.1(5) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C12 C11 C10 116.5(4) . . ?
C12 C11 C16 121.7(4) . . ?
C10 C11 C16 121.8(4) . . ?
C11 C12 C13 119.9(5) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
N2 C13 C12 123.3(5) . . ?
N2 C13 H13 118.4 . . ?
C12 C13 H13 118.4 . . ?
N3 C14 C15 122.8(6) . . ?
N3 C14 H14 118.6 . . ?
C15 C14 H14 118.6 . . ?
C16 C15 C14 120.7(5) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C17 115.3(5) . . ?
C15 C16 C11 122.6(5) . . ?
C17 C16 C11 122.1(4) . . ?
C18 C17 C16 120.2(5) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
N3 C18 C17 123.6(5) . . ?
N3 C18 H18 118.2 . . ?
C17 C18 H18 118.2 . . ?
C23 C19 C20 107.9(5) . . ?
C23 C19 C24 125.2(5) . . ?
C20 C19 C24 126.2(5) . . ?
C23 C19 Rh1 72.7(3) . . ?
C20 C19 Rh1 74.9(3) . . ?
C24 C19 Rh1 125.4(4) . . ?
C21 C20 C19 108.6(5) . . ?
C21 C20 C25 126.3(6) . . ?
C19 C20 C25 125.1(6) . . ?
C21 C20 Rh1 72.4(3) . . ?
C19 C20 Rh1 66.7(3) . . ?
C25 C20 Rh1 128.9(4) . . ?
C20 C21 C22 108.0(5) . . ?
C20 C21 C26 127.6(6) . . ?
C22 C21 C26 124.5(6) . . ?
C20 C21 Rh1 71.6(3) . . ?
C22 C21 Rh1 67.1(3) . . ?
C26 C21 Rh1 126.0(4) . . ?
C23 C22 C21 107.5(5) . . ?
C23 C22 C27 127.0(5) . . ?
C21 C22 C27 124.8(5) . . ?
C23 C22 Rh1 71.8(3) . . ?
C21 C22 Rh1 74.6(3) . . ?
C27 C22 Rh1 126.7(4) . . ?
C19 C23 C22 107.4(4) . . ?
C19 C23 C28 126.2(5) . . ?
C22 C23 C28 126.3(5) . . ?
C19 C23 Rh1 69.1(3) . . ?
C22 C23 Rh1 69.6(3) . . ?
C28 C23 Rh1 127.1(4) . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C33 C29 C30 109.2(4) . . ?
C33 C29 C34 127.9(5) . . ?
C30 C29 C34 122.9(5) . . ?
C33 C29 Rh2 71.2(3) . . ?
C30 C29 Rh2 68.5(2) . . ?
C34 C29 Rh2 124.6(4) . . ?
C31 C30 C29 107.3(4) . . ?
C31 C30 C35 127.8(5) . . ?
C29 C30 C35 123.3(5) . . ?
C31 C30 Rh2 71.4(3) . . ?
C29 C30 Rh2 72.6(3) . . ?
C35 C30 Rh2 132.5(3) . . ?
C32 C31 C30 107.2(4) . . ?
C32 C31 C36 125.6(5) . . ?
C30 C31 C36 127.2(5) . . ?
C32 C31 Rh2 68.3(3) . . ?
C30 C31 Rh2 70.2(2) . . ?
C36 C31 Rh2 127.4(3) . . ?
C31 C32 C33 108.5(4) . . ?
C31 C32 C37 127.3(5) . . ?
C33 C32 C37 124.0(5) . . ?
C31 C32 Rh2 73.1(3) . . ?
C33 C32 Rh2 73.4(3) . . ?
C37 C32 Rh2 123.2(4) . . ?
C29 C33 C32 107.5(4) . . ?
C29 C33 C38 128.7(6) . . ?
C32 C33 C38 123.8(5) . . ?
C29 C33 Rh2 72.5(3) . . ?
C32 C33 Rh2 67.1(3) . . ?
C38 C33 Rh2 125.0(4) . . ?
C29 C34 H34A 109.5 . . ?
C29 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C29 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C30 C35 H35A 109.5 . . ?
C30 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C30 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
F3' C39 F1' 122.4(14) . . ?
F3 C39 F1 116.1(17) . . ?
F3' C39 F2' 103.4(10) . . ?
F1' C39 F2' 99.6(10) . . ?
F3 C39 F2 100.7(12) . . ?
F1 C39 F2 92.0(11) . . ?
F3' C39 S1 115.0(8) . . ?
F3 C39 S1 118.3(9) . . ?
F1' C39 S1 107.6(7) . . ?
F1 C39 S1 113.3(10) . . ?
F2' C39 S1 106.3(6) . . ?
F2 C39 S1 112.2(6) . . ?
O6 C40 H40A 109.5 . . ?
O6 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
O6 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C40 O6 H6 130(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 N1 C1 C2 -1.0(7) . . . . ?
Rh1 N1 C1 C2 178.8(4) . . . . ?
N1 C1 C2 C3 0.3(7) . . . . ?
C1 C2 C3 C4 0.5(7) . . . . ?
C2 C3 C4 C5 -0.6(7) . . . . ?
C1 N1 C5 C4 0.9(6) . . . . ?
Rh1 N1 C5 C4 -178.9(3) . . . . ?
C1 N1 C5 C6 -175.8(4) . . . . ?
Rh1 N1 C5 C6 4.3(4) . . . . ?
C3 C4 C5 N1 -0.2(6) . . . . ?
C3 C4 C5 C6 176.3(4) . . . . ?
N1 C5 C6 C7 0.6(5) . . . . ?
C4 C5 C6 C7 -176.0(4) . . . . ?
N1 C5 C6 Rh2 175.7(3) . . . . ?
C4 C5 C6 Rh2 -0.9(6) . . . . ?
C5 C6 C7 C8 169.9(3) . . . . ?
Rh2 C6 C7 C8 -6.0(5) . . . . ?
C5 C6 C7 Rh1 -5.6(5) . . . . ?
Rh2 C6 C7 Rh1 178.58(18) . . . . ?
Rh2 O1 C8 O2 177.0(3) . . . . ?
Rh2 O1 C8 C7 0.1(5) . . . . ?
C6 C7 C8 O2 -173.0(4) . . . . ?
Rh1 C7 C8 O2 1.9(6) . . . . ?
C6 C7 C8 O1 3.8(5) . . . . ?
Rh1 C7 C8 O1 178.8(3) . . . . ?
C13 N2 C9 C10 -3.5(8) . . . . ?
Rh1 N2 C9 C10 174.2(5) . . . . ?
N2 C9 C10 C11 0.4(10) . . . . ?
C9 C10 C11 C12 2.3(9) . . . . ?
C9 C10 C11 C16 -178.6(5) . . . . ?
C10 C11 C12 C13 -1.9(8) . . . . ?
C16 C11 C12 C13 178.9(5) . . . . ?
C9 N2 C13 C12 3.8(8) . . . . ?
Rh1 N2 C13 C12 -173.8(4) . . . . ?
C11 C12 C13 N2 -1.2(9) . . . . ?
C18 N3 C14 C15 -2.4(11) . . . . ?
Rh2 N3 C14 C15 176.2(6) 5_576 . . . ?
N3 C14 C15 C16 0.4(13) . . . . ?
C14 C15 C16 C17 1.0(10) . . . . ?
C14 C15 C16 C11 -178.4(7) . . . . ?
C12 C11 C16 C15 -161.3(6) . . . . ?
C10 C11 C16 C15 19.6(9) . . . . ?
C12 C11 C16 C17 19.4(8) . . . . ?
C10 C11 C16 C17 -159.7(6) . . . . ?
C15 C16 C17 C18 -0.4(9) . . . . ?
C11 C16 C17 C18 179.0(5) . . . . ?
C14 N3 C18 C17 3.0(9) . . . . ?
Rh2 N3 C18 C17 -175.5(5) 5_576 . . . ?
C16 C17 C18 N3 -1.6(10) . . . . ?
C23 C19 C20 C21 -5.1(5) . . . . ?
C24 C19 C20 C21 -176.4(5) . . . . ?
Rh1 C19 C20 C21 60.5(3) . . . . ?
C23 C19 C20 C25 172.1(5) . . . . ?
C24 C19 C20 C25 0.8(8) . . . . ?
Rh1 C19 C20 C25 -122.2(5) . . . . ?
C23 C19 C20 Rh1 -65.7(3) . . . . ?
C24 C19 C20 Rh1 123.0(5) . . . . ?
C19 C20 C21 C22 0.3(5) . . . . ?
C25 C20 C21 C22 -176.8(5) . . . . ?
Rh1 C20 C21 C22 57.4(3) . . . . ?
C19 C20 C21 C26 -178.8(5) . . . . ?
C25 C20 C21 C26 4.0(9) . . . . ?
Rh1 C20 C21 C26 -121.8(6) . . . . ?
C19 C20 C21 Rh1 -57.0(3) . . . . ?
C25 C20 C21 Rh1 125.8(5) . . . . ?
C20 C21 C22 C23 4.5(6) . . . . ?
C26 C21 C22 C23 -176.3(5) . . . . ?
Rh1 C21 C22 C23 64.7(3) . . . . ?
C20 C21 C22 C27 175.6(5) . . . . ?
C26 C21 C22 C27 -5.3(8) . . . . ?
Rh1 C21 C22 C27 -124.2(5) . . . . ?
C20 C21 C22 Rh1 -60.2(4) . . . . ?
C26 C21 C22 Rh1 119.0(5) . . . . ?
C20 C19 C23 C22 7.9(5) . . . . ?
C24 C19 C23 C22 179.2(5) . . . . ?
Rh1 C19 C23 C22 -59.3(3) . . . . ?
C20 C19 C23 C28 -171.5(5) . . . . ?
C24 C19 C23 C28 -0.1(8) . . . . ?
Rh1 C19 C23 C28 121.3(5) . . . . ?
C20 C19 C23 Rh1 67.2(3) . . . . ?
C24 C19 C23 Rh1 -121.5(5) . . . . ?
C21 C22 C23 C19 -7.6(5) . . . . ?
C27 C22 C23 C19 -178.4(5) . . . . ?
Rh1 C22 C23 C19 58.9(3) . . . . ?
C21 C22 C23 C28 171.7(5) . . . . ?
C27 C22 C23 C28 0.9(9) . . . . ?
Rh1 C22 C23 C28 -121.7(5) . . . . ?
C21 C22 C23 Rh1 -66.6(3) . . . . ?
C27 C22 C23 Rh1 122.6(6) . . . . ?
C33 C29 C30 C31 3.6(5) . . . . ?
C34 C29 C30 C31 -178.4(5) . . . . ?
Rh2 C29 C30 C31 63.4(3) . . . . ?
C33 C29 C30 C35 170.3(4) . . . . ?
C34 C29 C30 C35 -11.7(7) . . . . ?
Rh2 C29 C30 C35 -129.9(4) . . . . ?
C33 C29 C30 Rh2 -59.8(3) . . . . ?
C34 C29 C30 Rh2 118.2(5) . . . . ?
C29 C30 C31 C32 -5.8(5) . . . . ?
C35 C30 C31 C32 -171.7(4) . . . . ?
Rh2 C30 C31 C32 58.4(3) . . . . ?
C29 C30 C31 C36 173.3(4) . . . . ?
C35 C30 C31 C36 7.4(7) . . . . ?
Rh2 C30 C31 C36 -122.5(5) . . . . ?
C29 C30 C31 Rh2 -64.2(3) . . . . ?
C35 C30 C31 Rh2 129.9(5) . . . . ?
C30 C31 C32 C33 5.8(5) . . . . ?
C36 C31 C32 C33 -173.3(4) . . . . ?
Rh2 C31 C32 C33 65.4(3) . . . . ?
C30 C31 C32 C37 -178.8(5) . . . . ?
C36 C31 C32 C37 2.1(8) . . . . ?
Rh2 C31 C32 C37 -119.2(5) . . . . ?
C30 C31 C32 Rh2 -59.6(3) . . . . ?
C36 C31 C32 Rh2 121.3(4) . . . . ?
C30 C29 C33 C32 0.0(5) . . . . ?
C34 C29 C33 C32 -177.9(5) . . . . ?
Rh2 C29 C33 C32 -58.2(3) . . . . ?
C30 C29 C33 C38 179.3(5) . . . . ?
C34 C29 C33 C38 1.5(9) . . . . ?
Rh2 C29 C33 C38 121.2(6) . . . . ?
C30 C29 C33 Rh2 58.1(3) . . . . ?
C34 C29 C33 Rh2 -119.7(5) . . . . ?
C31 C32 C33 C29 -3.6(5) . . . . ?
C37 C32 C33 C29 -179.1(5) . . . . ?
Rh2 C32 C33 C29 61.6(3) . . . . ?
C31 C32 C33 C38 177.0(5) . . . . ?
C37 C32 C33 C38 1.5(8) . . . . ?
Rh2 C32 C33 C38 -117.8(5) . . . . ?
C31 C32 C33 Rh2 -65.2(3) . . . . ?
C37 C32 C33 Rh2 119.3(5) . . . . ?
O3' S1 C39 F3' 93.7(19) . . . . ?
O4' S1 C39 F3' -135.4(17) . . . . ?
O5 S1 C39 F3' -64.1(18) . . . . ?
O5' S1 C39 F3' -20.7(15) . . . . ?
O3 S1 C39 F3' 56.3(15) . . . . ?
O4 S1 C39 F3' 168.7(15) . . . . ?
O3' S1 C39 F3 -77(2) . . . . ?
O4' S1 C39 F3 54(2) . . . . ?
O5 S1 C39 F3 126(2) . . . . ?
O5' S1 C39 F3 169(2) . . . . ?
O3 S1 C39 F3 -114(2) . . . . ?
O4 S1 C39 F3 -2(2) . . . . ?
O3' S1 C39 F1' -126.1(19) . . . . ?
O4' S1 C39 F1' 4.8(17) . . . . ?
O5 S1 C39 F1' 76.1(18) . . . . ?
O5' S1 C39 F1' 119.6(16) . . . . ?
O3 S1 C39 F1' -163.4(14) . . . . ?
O4 S1 C39 F1' -51.1(15) . . . . ?
O3' S1 C39 F1 64(2) . . . . ?
O4' S1 C39 F1 -164.8(18) . . . . ?
O5 S1 C39 F1 -93.5(19) . . . . ?
O5' S1 C39 F1 -50.1(17) . . . . ?
O3 S1 C39 F1 26.9(16) . . . . ?
O4 S1 C39 F1 139.3(16) . . . . ?
O3' S1 C39 F2' -20.1(16) . . . . ?
O4' S1 C39 F2' 110.8(13) . . . . ?
O5 S1 C39 F2' -177.9(14) . . . . ?
O5' S1 C39 F2' -134.4(11) . . . . ?
O3 S1 C39 F2' -57.4(10) . . . . ?
O4 S1 C39 F2' 54.9(11) . . . . ?
O3' S1 C39 F2 166.9(17) . . . . ?
O4' S1 C39 F2 -62.2(14) . . . . ?
O5 S1 C39 F2 9.0(16) . . . . ?
O5' S1 C39 F2 52.5(13) . . . . ?
O3 S1 C39 F2 129.5(11) . . . . ?
O4 S1 C39 F2 -118.2(12) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C13 H13 O2 0.95 2.39 3.281(6) 155.6 .
O6 H6 O2 1.06(5) 1.84(7) 2.707(7) 137(7) 1_545

_refine_diff_density_max         4.560
_refine_diff_density_min         -0.526
_refine_diff_density_rms         0.151

_shelxl_version_number           2013-2

####################################################################### 
# 
# 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_1c
_database_code_depnum_ccdc_archive 'CCDC 1436256'
_audit_update_record             
;
2016-02-01 deposited with the CCDC.
2016-03-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C71 H84 Cl6 F12 N6 O16 Rh4 S4'
_chemical_formula_weight         2258.02

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   22.8010(19)
_cell_length_b                   12.6790(11)
_cell_length_c                   32.042(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.4570(10)
_cell_angle_gamma                90
_cell_volume                     9184.7(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9940
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      26.90

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.633
_exptl_crystal_F_000             4536
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.057
_shelx_estimated_absorpt_T_min   0.832
_shelx_estimated_absorpt_T_max   0.902
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.635
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            66884
_diffrn_reflns_av_unetI/netI     0.0597
_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_theta_min         0.901
_diffrn_reflns_theta_max         27.548
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             21129
_reflns_number_gt                15345
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 One of four Cp* ligands was disordered and it was divided
 into two parts (60:40). 28 ISOR instructions were used to
 restrain Cp* fragments, anions and solvents so that there
 were 168 restraints in the data. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
; 
 w=1/[σ²(Fo²)+(0.0812P)²+9.3224P] 
 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_number_reflns         21129
_refine_ls_number_parameters     1107
_refine_ls_number_restraints     168
_refine_ls_R_factor_all          0.0829
_refine_ls_R_factor_gt           0.0557
_refine_ls_wR_factor_ref         0.1500
_refine_ls_wR_factor_gt          0.1378
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 -0.013 0.000 469.3 150.0
2 1.000 -0.017 0.500 469.2 150.2
3 0.275 0.150 0.038 7.0 0.3
4 0.120 0.233 0.246 8.1 -1.3
5 0.120 0.267 0.746 8.1 -1.2
6 0.275 0.350 0.538 7.0 0.2
7 0.725 0.650 0.462 7.0 0.1
8 0.880 0.733 0.254 8.1 -1.2
9 0.880 0.767 0.754 8.1 -1.1
10 0.725 0.850 0.962 7.0 0.3
_platon_squeeze_details          
; 
 In asymmetric unit of this data, there was one disordered
 dichloromethane molecule which could not be restrained
 properly. Therefore, SQUEEZE algorithm was used to omit it. 
;

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 0.33169(2) 0.03508(3) 0.45299(2) 0.02507(9) Uani 1 1 d . . . . .
Rh2 Rh 0.31228(2) 0.30759(3) 0.31750(2) 0.02477(9) Uani 1 1 d . . . . .
Rh3 Rh 0.23373(2) -0.16340(3) 0.20962(2) 0.02429(9) Uani 1 1 d . . . . .
Rh4 Rh 0.09113(2) -0.21694(3) 0.33552(2) 0.02693(10) Uani 1 1 d . . . . .
N1 N 0.38467(17) -0.0970(3) 0.44302(12) 0.0283(9) Uani 1 1 d . . . . .
N2 N 0.32170(18) -0.2040(3) 0.23174(14) 0.0345(10) Uani 1 1 d . . . . .
N3 N 0.25934(17) -0.0394(3) 0.41663(13) 0.0288(9) Uani 1 1 d . . . . .
N4 N 0.16158(17) -0.1381(3) 0.37275(13) 0.0289(9) Uani 1 1 d . . . . .
N5 N 0.28247(17) 0.1752(3) 0.28031(12) 0.0257(8) Uani 1 1 d . . . . .
N6 N 0.25205(17) -0.0135(3) 0.23863(12) 0.0273(8) Uani 1 1 d . . . . .
O1 O 0.29561(14) 0.2096(2) 0.36998(10) 0.0282(7) Uani 1 1 d . . . . .
O2 O 0.38017(14) 0.2010(2) 0.34562(10) 0.0294(7) Uani 1 1 d . . . . .
O3 O 0.13354(14) -0.1559(2) 0.28377(10) 0.0292(7) Uani 1 1 d . . . . .
O4 O 0.16327(15) -0.3051(2) 0.31369(11) 0.0331(8) Uani 1 1 d . . . . .
O5 O 0.8447(2) 0.7312(4) 0.15056(16) 0.0693(14) Uani 1 1 d . . . . .
O6 O 0.9324(3) 0.6368(4) 0.17419(17) 0.0836(17) Uani 1 1 d . . . . .
O7 O 0.9307(3) 0.8261(4) 0.18073(17) 0.0795(16) Uani 1 1 d . . . . .
O8 O 0.2831(3) 0.6271(4) 0.44371(15) 0.0729(14) Uani 1 1 d . . . . .
O9 O 0.2926(4) 0.7004(6) 0.5111(2) 0.149(4) Uani 1 1 d . U . . .
O10 O 0.3195(4) 0.5223(8) 0.5022(4) 0.192(5) Uani 1 1 d . U . . .
O11 O 0.2004(2) 0.2356(4) 0.18310(15) 0.0599(12) Uani 1 1 d . . . . .
O12 O 0.1341(2) 0.3826(4) 0.16935(18) 0.0753(15) Uani 1 1 d . . . . .
O13 O 0.1060(2) 0.2114(4) 0.14096(19) 0.0723(15) Uani 1 1 d . . . . .
O14 O 0.48199(18) 0.1231(4) 0.15060(15) 0.0593(12) Uani 1 1 d . . . . .
O15 O 0.4217(2) 0.1897(5) 0.20128(17) 0.0822(17) Uani 1 1 d . . . . .
O16 O 0.3928(2) 0.0307(4) 0.16179(18) 0.0733(15) Uani 1 1 d . . . . .
S1 S 0.90806(7) 0.73540(11) 0.15924(5) 0.0440(3) Uani 1 1 d . . . . .
S2 S 0.28454(11) 0.61030(16) 0.48709(6) 0.0773(6) Uani 1 1 d . . . . .
S3 S 0.15297(7) 0.28213(12) 0.15654(5) 0.0483(4) Uani 1 1 d . . . . .
S4 S 0.42460(7) 0.12883(13) 0.16395(5) 0.0494(4) Uani 1 1 d . . . . .
F1 F 0.9064(3) 0.8320(4) 0.08776(15) 0.0947(16) Uani 1 1 d . . . . .
F2 F 0.9866(2) 0.7549(7) 0.1085(2) 0.145(3) Uani 1 1 d . . . . .
F3 F 0.9112(2) 0.6654(4) 0.08336(14) 0.0874(14) Uani 1 1 d . . . . .
F4 F 0.2032(4) 0.5529(8) 0.5313(2) 0.193(4) Uani 1 1 d . U . . .
F5 F 0.1754(5) 0.6424(12) 0.4793(4) 0.255(6) Uani 1 1 d . U . . .
F6 F 0.1970(4) 0.4858(9) 0.4711(3) 0.207(5) Uani 1 1 d . U . . .
F7 F 0.2026(2) 0.2300(3) 0.08976(13) 0.0771(13) Uani 1 1 d . . . . .
F8 F 0.1463(3) 0.3649(5) 0.08188(18) 0.130(2) Uani 1 1 d . . . . .
F9 F 0.2316(2) 0.3773(3) 0.11818(18) 0.0997(17) Uani 1 1 d . . . . .
F10 F 0.4039(3) 0.3001(4) 0.1204(3) 0.137(3) Uani 1 1 d . . . . .
F11 F 0.3804(3) 0.1625(5) 0.08677(19) 0.125(2) Uani 1 1 d . . . . .
F12 F 0.3277(2) 0.2187(5) 0.1335(2) 0.128(2) Uani 1 1 d . . . . .
C1 C 0.3924(2) -0.1824(4) 0.46806(17) 0.0345(11) Uani 1 1 d . . . . .
H1 H 0.3745 -0.1846 0.4932 0.041 Uiso 1 1 calc R U . . .
C2 C 0.4263(2) -0.2676(4) 0.4577(2) 0.0436(14) Uani 1 1 d . . . . .
H2 H 0.4316 -0.3270 0.4759 0.052 Uiso 1 1 calc R U . . .
C3 C 0.4518(2) -0.2660(4) 0.42168(19) 0.0383(12) Uani 1 1 d . . . . .
H3 H 0.4750 -0.3236 0.4143 0.046 Uiso 1 1 calc R U . . .
C4 C 0.4431(2) -0.1789(4) 0.39618(17) 0.0365(12) Uani 1 1 d . . . . .
H4 H 0.4607 -0.1760 0.3709 0.044 Uiso 1 1 calc R U . . .
C5 C 0.4091(2) -0.0958(4) 0.40675(15) 0.0275(10) Uani 1 1 d . . . . .
C6 C 0.3961(2) -0.0011(4) 0.38272(16) 0.0310(10) Uani 1 1 d . . . . .
H6 H 0.4114 0.0089 0.3568 0.037 Uiso 1 1 calc R U . . .
C7 C 0.3623(2) 0.0728(3) 0.39735(14) 0.0249(9) Uani 1 1 d . . . . .
C8 C 0.3459(2) 0.1657(3) 0.37049(15) 0.0260(10) Uani 1 1 d . . . . .
C9 C 0.3693(2) -0.1812(5) 0.2131(2) 0.0471(14) Uani 1 1 d . . . . .
H9 H 0.3642 -0.1478 0.1863 0.057 Uiso 1 1 calc R U . . .
C10 C 0.4246(3) -0.2044(7) 0.2314(3) 0.072(2) Uani 1 1 d . . . . .
H10 H 0.4578 -0.1866 0.2176 0.086 Uiso 1 1 calc R U . . .
C11 C 0.4329(3) -0.2537(7) 0.2698(2) 0.068(2) Uani 1 1 d . . . . .
H11 H 0.4717 -0.2707 0.2826 0.082 Uiso 1 1 calc R U . . .
C12 C 0.3867(2) -0.2774(5) 0.2889(2) 0.0496(15) Uani 1 1 d . . . . .
H12 H 0.3921 -0.3125 0.3154 0.060 Uiso 1 1 calc R U . . .
C13 C 0.3297(2) -0.2507(4) 0.27019(18) 0.0367(12) Uani 1 1 d . . . . .
C14 C 0.2757(2) -0.2649(4) 0.28847(16) 0.0307(10) Uani 1 1 d . . . . .
H14 H 0.2757 -0.2993 0.3148 0.037 Uiso 1 1 calc R U . . .
C15 C 0.22518(19) -0.2279(3) 0.26696(15) 0.0264(10) Uani 1 1 d . . . . .
C16 C 0.1718(2) -0.2308(4) 0.28819(15) 0.0287(10) Uani 1 1 d . . . . .
C17 C 0.2188(2) 0.0154(4) 0.39161(16) 0.0322(11) Uani 1 1 d . . . . .
H17 H 0.2236 0.0893 0.3887 0.039 Uiso 1 1 calc R U . . .
C18 C 0.1698(2) -0.0340(4) 0.36995(16) 0.0300(10) Uani 1 1 d . . . . .
H18 H 0.1415 0.0070 0.3527 0.036 Uiso 1 1 calc R U . . .
C19 C 0.2017(2) -0.1921(4) 0.39805(17) 0.0368(12) Uani 1 1 d . . . . .
H19 H 0.1970 -0.2662 0.4008 0.044 Uiso 1 1 calc R U . . .
C20 C 0.2497(2) -0.1435(4) 0.42031(17) 0.0370(12) Uani 1 1 d . . . . .
H20 H 0.2768 -0.1843 0.4387 0.044 Uiso 1 1 calc R U . . .
C21 C 0.2317(2) 0.1246(4) 0.28476(15) 0.0264(10) Uani 1 1 d . . . . .
H21 H 0.2055 0.1536 0.3025 0.032 Uiso 1 1 calc R U . . .
C22 C 0.2173(2) 0.0313(4) 0.26387(16) 0.0296(10) Uani 1 1 d . . . . .
H22 H 0.1811 -0.0024 0.2676 0.036 Uiso 1 1 calc R U . . .
C23 C 0.3007(2) 0.0415(4) 0.23221(17) 0.0346(11) Uani 1 1 d . . . . .
H23 H 0.3250 0.0159 0.2125 0.042 Uiso 1 1 calc R U . . .
C24 C 0.3159(2) 0.1334(4) 0.25339(16) 0.0341(11) Uani 1 1 d . . . . .
H24 H 0.3514 0.1684 0.2488 0.041 Uiso 1 1 calc R U . . .
C25 C 0.3582(2) 0.1792(3) 0.48672(13) 0.049(3) Uani 0.596(11) 1 d G U P A 1
C26 C 0.2955(3) 0.1795(4) 0.47940(13) 0.059(4) Uani 0.596(11) 1 d G U P A 1
C27 C 0.27481(18) 0.0928(5) 0.50133(13) 0.049(3) Uani 0.596(11) 1 d G U P A 1
C28 C 0.3247(2) 0.0389(3) 0.52219(11) 0.029(2) Uani 0.596(11) 1 d G U P A 1
C29 C 0.37623(18) 0.0923(4) 0.51318(12) 0.033(3) Uani 0.596(11) 1 d G U P A 1
C30 C 0.3986(4) 0.2575(5) 0.4694(2) 0.108(7) Uani 0.596(11) 1 d G U P A 1
H30A H 0.3978 0.2460 0.4391 0.161 Uiso 0.596(11) 1 calc R U P A 1
H30B H 0.4390 0.2481 0.4836 0.161 Uiso 0.596(11) 1 calc R U P A 1
H30C H 0.3851 0.3293 0.4744 0.161 Uiso 0.596(11) 1 calc R U P A 1
C31 C 0.2576(4) 0.2582(6) 0.4529(2) 0.109(7) Uani 0.596(11) 1 d G U P A 1
H31A H 0.2320 0.2950 0.4705 0.164 Uiso 0.596(11) 1 calc R U P A 1
H31B H 0.2331 0.2213 0.4301 0.164 Uiso 0.596(11) 1 calc R U P A 1
H31C H 0.2829 0.3095 0.4410 0.164 Uiso 0.596(11) 1 calc R U P A 1
C32 C 0.2110(3) 0.0632(8) 0.5023(2) 0.093(6) Uani 0.596(11) 1 d G U P A 1
H32A H 0.1937 0.1093 0.5220 0.139 Uiso 0.596(11) 1 calc R U P A 1
H32B H 0.2086 -0.0103 0.5114 0.139 Uiso 0.596(11) 1 calc R U P A 1
H32C H 0.1891 0.0713 0.4740 0.139 Uiso 0.596(11) 1 calc R U P A 1
C33 C 0.3232(4) -0.0581(5) 0.54924(18) 0.071(4) Uani 0.596(11) 1 d G U P A 1
H33A H 0.3626 -0.0707 0.5645 0.107 Uiso 0.596(11) 1 calc R U P A 1
H33B H 0.3111 -0.1190 0.5314 0.107 Uiso 0.596(11) 1 calc R U P A 1
H33C H 0.2949 -0.0475 0.5694 0.107 Uiso 0.596(11) 1 calc R U P A 1
C34 C 0.4391(2) 0.0620(7) 0.5289(2) 0.067(4) Uani 0.596(11) 1 d G U P A 1
H34A H 0.4504 0.0919 0.5571 0.101 Uiso 0.596(11) 1 calc R U P A 1
H34B H 0.4655 0.0895 0.5097 0.101 Uiso 0.596(11) 1 calc R U P A 1
H34C H 0.4424 -0.0150 0.5304 0.101 Uiso 0.596(11) 1 calc R U P A 1
C25' C 0.3404(3) 0.1908(3) 0.48212(13) 0.044(4) Uani 0.404(11) 1 d G U P A 2
C26' C 0.2834(2) 0.1486(4) 0.48601(13) 0.046(5) Uani 0.404(11) 1 d G U P A 2
C27' C 0.2914(2) 0.0546(4) 0.51057(12) 0.054(6) Uani 0.404(11) 1 d G U P A 2
C28' C 0.3534(2) 0.0388(3) 0.52184(11) 0.064(6) Uani 0.404(11) 1 d G U P A 2
C29' C 0.38367(18) 0.1229(4) 0.50426(13) 0.057(6) Uani 0.404(11) 1 d G U P A 2
C30' C 0.3529(5) 0.2903(4) 0.4586(2) 0.087(8) Uani 0.404(11) 1 d G U P A 2
H30D H 0.3887 0.3242 0.4727 0.131 Uiso 0.404(11) 1 calc R U P A 2
H30E H 0.3193 0.3388 0.4581 0.131 Uiso 0.404(11) 1 calc R U P A 2
H30F H 0.3587 0.2723 0.4297 0.131 Uiso 0.404(11) 1 calc R U P A 2
C31' C 0.2246(3) 0.1953(7) 0.4673(2) 0.098(9) Uani 0.404(11) 1 d G U P A 2
H31D H 0.2074 0.1522 0.4435 0.147 Uiso 0.404(11) 1 calc R U P A 2
H31E H 0.2308 0.2674 0.4577 0.147 Uiso 0.404(11) 1 calc R U P A 2
H31F H 0.1977 0.1968 0.4888 0.147 Uiso 0.404(11) 1 calc R U P A 2
C32' C 0.2426(3) -0.0160(7) 0.5226(2) 0.130(12) Uani 0.404(11) 1 d G U P A 2
H32D H 0.2496 -0.0887 0.5141 0.196 Uiso 0.404(11) 1 calc R U P A 2
H32E H 0.2044 0.0083 0.5083 0.196 Uiso 0.404(11) 1 calc R U P A 2
H32F H 0.2423 -0.0133 0.5531 0.196 Uiso 0.404(11) 1 calc R U P A 2
C33' C 0.3820(4) -0.0517(5) 0.54795(18) 0.161(15) Uani 0.404(11) 1 d G U P A 2
H33D H 0.3874 -0.0318 0.5778 0.241 Uiso 0.404(11) 1 calc R U P A 2
H33E H 0.4206 -0.0675 0.5391 0.241 Uiso 0.404(11) 1 calc R U P A 2
H33F H 0.3566 -0.1141 0.5439 0.241 Uiso 0.404(11) 1 calc R U P A 2
C34' C 0.4501(2) 0.1377(7) 0.5084(2) 0.132(12) Uani 0.404(11) 1 d G U P A 2
H34D H 0.4623 0.1465 0.4804 0.198 Uiso 0.404(11) 1 calc R U P A 2
H34E H 0.4698 0.0756 0.5220 0.198 Uiso 0.404(11) 1 calc R U P A 2
H34F H 0.4613 0.2005 0.5254 0.198 Uiso 0.404(11) 1 calc R U P A 2
C35 C 0.3614(2) 0.4389(4) 0.30097(17) 0.0359(12) Uani 1 1 d . . . . .
C36 C 0.3128(2) 0.4227(4) 0.26889(17) 0.0333(11) Uani 1 1 d . . . . .
C37 C 0.2597(2) 0.4336(4) 0.28885(17) 0.0334(11) Uani 1 1 d . . . . .
C38 C 0.2771(2) 0.4570(4) 0.33283(17) 0.0336(11) Uani 1 1 d . . . . .
C39 C 0.3401(2) 0.4590(4) 0.34007(18) 0.0369(12) Uani 1 1 d . . . . .
C40 C 0.4253(3) 0.4287(5) 0.2946(3) 0.0599(18) Uani 1 1 d . . . . .
H40A H 0.4293 0.3738 0.2736 0.090 Uiso 1 1 calc R U . . .
H40B H 0.4488 0.4094 0.3213 0.090 Uiso 1 1 calc R U . . .
H40C H 0.4394 0.4960 0.2847 0.090 Uiso 1 1 calc R U . . .
C41 C 0.3159(3) 0.3998(5) 0.22379(18) 0.0491(15) Uani 1 1 d . . . . .
H41A H 0.3170 0.4662 0.2083 0.074 Uiso 1 1 calc R U . . .
H41B H 0.2809 0.3592 0.2122 0.074 Uiso 1 1 calc R U . . .
H41C H 0.3516 0.3589 0.2211 0.074 Uiso 1 1 calc R U . . .
C42 C 0.1971(3) 0.4279(5) 0.2682(2) 0.0479(14) Uani 1 1 d . . . . .
H42A H 0.1726 0.3942 0.2873 0.072 Uiso 1 1 calc R U . . .
H42B H 0.1954 0.3864 0.2423 0.072 Uiso 1 1 calc R U . . .
H42C H 0.1824 0.4993 0.2615 0.072 Uiso 1 1 calc R U . . .
C43 C 0.2349(3) 0.4735(4) 0.36373(19) 0.0437(13) Uani 1 1 d . . . . .
H43A H 0.2133 0.5396 0.3573 0.066 Uiso 1 1 calc R U . . .
H43B H 0.2566 0.4773 0.3922 0.066 Uiso 1 1 calc R U . . .
H43C H 0.2068 0.4147 0.3621 0.066 Uiso 1 1 calc R U . . .
C44 C 0.3775(3) 0.4846(5) 0.3805(2) 0.0584(18) Uani 1 1 d . . . . .
H44A H 0.3539 0.4772 0.4038 0.088 Uiso 1 1 calc R U . . .
H44B H 0.3919 0.5573 0.3795 0.088 Uiso 1 1 calc R U . . .
H44C H 0.4113 0.4362 0.3847 0.088 Uiso 1 1 calc R U . . .
C45 C 0.2077(3) -0.2770(4) 0.16184(17) 0.0384(12) Uani 1 1 d . . . . .
C46 C 0.1554(2) -0.2393(4) 0.17663(17) 0.0397(12) Uani 1 1 d . . . . .
C47 C 0.1526(2) -0.1284(4) 0.16958(16) 0.0361(12) Uani 1 1 d . . . . .
C48 C 0.2006(2) -0.1005(4) 0.14612(16) 0.0348(11) Uani 1 1 d . . . . .
C49 C 0.2341(2) -0.1921(4) 0.14105(16) 0.0350(11) Uani 1 1 d . . . . .
C50 C 0.2264(4) -0.3899(5) 0.1605(2) 0.0628(19) Uani 1 1 d . . . . .
H50A H 0.2121 -0.4287 0.1836 0.094 Uiso 1 1 calc R U . . .
H50B H 0.2697 -0.3938 0.1634 0.094 Uiso 1 1 calc R U . . .
H50C H 0.2098 -0.4212 0.1335 0.094 Uiso 1 1 calc R U . . .
C51 C 0.1101(3) -0.3041(5) 0.1952(2) 0.0566(17) Uani 1 1 d . . . . .
H51A H 0.0797 -0.3276 0.1727 0.085 Uiso 1 1 calc R U . . .
H51B H 0.0918 -0.2613 0.2155 0.085 Uiso 1 1 calc R U . . .
H51C H 0.1294 -0.3657 0.2096 0.085 Uiso 1 1 calc R U . . .
C52 C 0.1035(3) -0.0570(6) 0.1801(2) 0.0605(19) Uani 1 1 d . . . . .
H52A H 0.0688 -0.0659 0.1590 0.091 Uiso 1 1 calc R U . . .
H52B H 0.1168 0.0165 0.1803 0.091 Uiso 1 1 calc R U . . .
H52C H 0.0932 -0.0755 0.2080 0.091 Uiso 1 1 calc R U . . .
C53 C 0.2129(3) 0.0074(4) 0.1297(2) 0.0527(16) Uani 1 1 d . . . . .
H53A H 0.2527 0.0087 0.1212 0.079 Uiso 1 1 calc R U . . .
H53B H 0.2103 0.0599 0.1518 0.079 Uiso 1 1 calc R U . . .
H53C H 0.1837 0.0239 0.1054 0.079 Uiso 1 1 calc R U . . .
C54 C 0.2845(3) -0.2009(5) 0.11616(19) 0.0535(16) Uani 1 1 d . . . . .
H54A H 0.2701 -0.2264 0.0878 0.080 Uiso 1 1 calc R U . . .
H54B H 0.3137 -0.2505 0.1300 0.080 Uiso 1 1 calc R U . . .
H54C H 0.3029 -0.1315 0.1143 0.080 Uiso 1 1 calc R U . . .
C55 C 0.0115(2) -0.2963(5) 0.31230(19) 0.0425(13) Uani 1 1 d . . . . .
C56 C 0.0331(2) -0.3348(4) 0.3539(2) 0.0428(14) Uani 1 1 d . . . . .
C57 C 0.0340(2) -0.2481(5) 0.38187(17) 0.0433(14) Uani 1 1 d . . . . .
C58 C 0.0137(2) -0.1577(4) 0.3583(2) 0.0423(13) Uani 1 1 d . . . . .
C59 C -0.0002(2) -0.1869(5) 0.3156(2) 0.0445(14) Uani 1 1 d . . . . .
C60 C 0.0005(3) -0.3618(7) 0.2733(2) 0.081(3) Uani 1 1 d . . . . .
H60A H -0.0370 -0.3997 0.2730 0.122 Uiso 1 1 calc R U . . .
H60B H 0.0328 -0.4126 0.2728 0.122 Uiso 1 1 calc R U . . .
H60C H -0.0016 -0.3160 0.2485 0.122 Uiso 1 1 calc R U . . .
C61 C 0.0511(3) -0.4435(5) 0.3651(3) 0.077(2) Uani 1 1 d . . . . .
H61A H 0.0778 -0.4434 0.3917 0.116 Uiso 1 1 calc R U . . .
H61B H 0.0716 -0.4737 0.3428 0.116 Uiso 1 1 calc R U . . .
H61C H 0.0160 -0.4859 0.3682 0.116 Uiso 1 1 calc R U . . .
C62 C 0.0511(4) -0.2524(9) 0.4283(2) 0.093(3) Uani 1 1 d . . . . .
H62A H 0.0156 -0.2614 0.4422 0.139 Uiso 1 1 calc R U . . .
H62B H 0.0710 -0.1865 0.4379 0.139 Uiso 1 1 calc R U . . .
H62C H 0.0780 -0.3119 0.4353 0.139 Uiso 1 1 calc R U . . .
C63 C 0.0048(3) -0.0500(6) 0.3761(3) 0.076(2) Uani 1 1 d . . . . .
H63A H -0.0374 -0.0383 0.3773 0.114 Uiso 1 1 calc R U . . .
H63B H 0.0196 0.0036 0.3581 0.114 Uiso 1 1 calc R U . . .
H63C H 0.0265 -0.0452 0.4045 0.114 Uiso 1 1 calc R U . . .
C64 C -0.0210(3) -0.1119(7) 0.2810(3) 0.077(2) Uani 1 1 d . . . . .
H64A H -0.0639 -0.1025 0.2795 0.116 Uiso 1 1 calc R U . . .
H64B H -0.0114 -0.1401 0.2543 0.116 Uiso 1 1 calc R U . . .
H64C H -0.0013 -0.0436 0.2866 0.116 Uiso 1 1 calc R U . . .
C65 C 0.9288(3) 0.7489(6) 0.1081(2) 0.0605(18) Uani 1 1 d . . . . .
C66 C 0.2157(6) 0.5696(13) 0.4933(3) 0.120(4) Uani 1 1 d . . . . .
C67 C 0.1834(4) 0.3152(5) 0.1110(3) 0.076(2) Uani 1 1 d . . . . .
C68 C 0.3820(3) 0.2057(6) 0.1238(4) 0.079(3) Uani 1 1 d . . . . .
C69 C 0.4334(4) 0.9092(6) 0.0781(3) 0.074(2) Uani 1 1 d . . . . .
H69A H 0.4318 0.9552 0.1029 0.088 Uiso 1 1 calc R U . . .
H69B H 0.3931 0.9052 0.0625 0.088 Uiso 1 1 calc R U . . .
C70 C 0.5058(6) 0.1004(11) 0.3189(6) 0.163(6) Uani 1 1 d . U . . .
H70A H 0.4813 0.1116 0.3418 0.195 Uiso 1 1 calc R U . . .
H70B H 0.5106 0.1692 0.3051 0.195 Uiso 1 1 calc R U . . .
Cl1 Cl 0.48056(10) 0.96477(17) 0.04602(6) 0.0778(6) Uani 1 1 d . . . . .
Cl2 Cl 0.45557(17) 0.7849(2) 0.09495(12) 0.1319(11) Uani 1 1 d . . . . .
Cl3 Cl 0.47253(19) 0.0178(6) 0.28459(12) 0.233(3) Uani 1 1 d . U . . .
Cl4 Cl 0.5732(3) 0.0537(5) 0.3394(2) 0.267(4) Uani 1 1 d . U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 C7 2.053(5) . ?
Rh1 N1 2.113(4) . ?
Rh1 N3 2.115(4) . ?
Rh1 C25 2.169(3) . ?
Rh1 C26' 2.169(4) . ?
Rh1 C27' 2.179(4) . ?
Rh1 C25' 2.182(3) . ?
Rh1 C29 2.184(3) . ?
Rh1 C28' 2.198(3) . ?
Rh1 C29' 2.200(3) . ?
Rh1 C26 2.221(4) . ?
Rh1 C28 2.244(3) . ?
Rh2 C35 2.113(5) . ?
Rh2 N5 2.119(4) . ?
Rh2 C39 2.119(5) . ?
Rh2 C37 2.133(5) . ?
Rh2 C36 2.136(5) . ?
Rh2 C38 2.139(5) . ?
Rh2 O2 2.162(3) . ?
Rh2 O1 2.164(3) . ?
Rh2 C8 2.524(5) . ?
Rh3 C15 2.044(5) . ?
Rh3 N2 2.103(4) . ?
Rh3 C45 2.130(5) . ?
Rh3 N6 2.133(4) . ?
Rh3 C47 2.156(5) . ?
Rh3 C46 2.177(5) . ?
Rh3 C48 2.225(5) . ?
Rh3 C49 2.228(5) . ?
Rh4 N4 2.123(4) . ?
Rh4 C55 2.124(5) . ?
Rh4 C56 2.129(5) . ?
Rh4 C59 2.132(5) . ?
Rh4 C58 2.133(5) . ?
Rh4 C57 2.136(5) . ?
Rh4 O3 2.168(3) . ?
Rh4 O4 2.178(3) . ?
Rh4 C16 2.537(5) . ?
N1 C1 1.345(6) . ?
N1 C5 1.353(6) . ?
N2 C9 1.338(7) . ?
N2 C13 1.357(7) . ?
N3 C17 1.338(6) . ?
N3 C20 1.346(6) . ?
N4 C19 1.331(6) . ?
N4 C18 1.337(6) . ?
N5 C24 1.333(6) . ?
N5 C21 1.347(6) . ?
N6 C22 1.331(6) . ?
N6 C23 1.349(6) . ?
O1 C8 1.272(5) . ?
O2 C8 1.268(6) . ?
O3 C16 1.285(6) . ?
O4 C16 1.279(6) . ?
O5 S1 1.436(5) . ?
O6 S1 1.425(5) . ?
O7 S1 1.403(5) . ?
O8 S2 1.402(5) . ?
O9 S2 1.377(6) . ?
O10 S2 1.419(8) . ?
O11 S3 1.415(5) . ?
O12 S3 1.422(5) . ?
O13 S3 1.435(5) . ?
O14 S4 1.430(4) . ?
O15 S4 1.432(5) . ?
O16 S4 1.437(5) . ?
S1 C65 1.772(7) . ?
S2 C66 1.689(13) . ?
S3 C67 1.746(9) . ?
S4 C68 1.795(9) . ?
F1 C65 1.307(9) . ?
F2 C65 1.318(8) . ?
F3 C65 1.352(8) . ?
F4 C66 1.303(12) . ?
F5 C66 1.338(15) . ?
F6 C66 1.317(15) . ?
F7 C67 1.378(9) . ?
F8 C67 1.333(8) . ?
F9 C67 1.348(9) . ?
F10 C68 1.306(9) . ?
F11 C68 1.304(11) . ?
F12 C68 1.327(10) . ?
C1 C2 1.394(8) . ?
C2 C3 1.359(8) . ?
C3 C4 1.373(7) . ?
C4 C5 1.376(7) . ?
C5 C6 1.436(7) . ?
C6 C7 1.336(7) . ?
C7 C8 1.478(6) . ?
C9 C10 1.352(9) . ?
C10 C11 1.373(10) . ?
C11 C12 1.320(9) . ?
C12 C13 1.401(7) . ?
C13 C14 1.441(7) . ?
C14 C15 1.347(6) . ?
C15 C16 1.470(7) . ?
C17 C18 1.385(7) . ?
C19 C20 1.372(7) . ?
C21 C22 1.378(6) . ?
C23 C24 1.370(7) . ?
C25 C26 1.418(2) . ?
C25 C29 1.418(2) . ?
C25 C30 1.507(2) . ?
C26 C27 1.418(2) . ?
C26 C31 1.507(2) . ?
C27 C28 1.418(2) . ?
C27 C32 1.507(2) . ?
C28 C29 1.418(2) . ?
C28 C33 1.507(2) . ?
C29 C34 1.507(2) . ?
C25' C29' 1.426(2) . ?
C25' C26' 1.426(2) . ?
C25' C30' 1.516(2) . ?
C26' C27' 1.426(2) . ?
C26' C31' 1.516(2) . ?
C27' C28' 1.426(2) . ?
C27' C32' 1.516(2) . ?
C28' C29' 1.426(2) . ?
C28' C33' 1.516(2) . ?
C29' C34' 1.516(2) . ?
C35 C39 1.424(8) . ?
C35 C36 1.426(7) . ?
C35 C40 1.501(8) . ?
C36 C37 1.448(7) . ?
C36 C41 1.484(8) . ?
C37 C38 1.444(7) . ?
C37 C42 1.494(7) . ?
C38 C39 1.425(7) . ?
C38 C43 1.483(8) . ?
C39 C44 1.491(8) . ?
C45 C46 1.421(8) . ?
C45 C49 1.439(8) . ?
C45 C50 1.496(7) . ?
C46 C47 1.424(8) . ?
C46 C51 1.502(8) . ?
C47 C48 1.449(8) . ?
C47 C52 1.511(8) . ?
C48 C49 1.412(7) . ?
C48 C53 1.505(7) . ?
C49 C54 1.485(8) . ?
C55 C59 1.419(8) . ?
C55 C56 1.444(9) . ?
C55 C60 1.494(8) . ?
C56 C57 1.417(8) . ?
C56 C61 1.470(8) . ?
C57 C58 1.418(8) . ?
C57 C62 1.489(9) . ?
C58 C59 1.411(9) . ?
C58 C63 1.503(8) . ?
C59 C64 1.491(9) . ?
C69 Cl2 1.720(8) . ?
C69 Cl1 1.730(8) . ?
C70 Cl3 1.632(17) . ?
C70 Cl4 1.697(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
C7 Rh1 N1 77.77(17) . . ?
C7 Rh1 N3 87.37(16) . . ?
N1 Rh1 N3 89.02(15) . . ?
C7 Rh1 C25 97.62(16) . . ?
N1 Rh1 C25 127.98(19) . . ?
N3 Rh1 C25 142.94(19) . . ?
C7 Rh1 C26' 121.3(2) . . ?
N1 Rh1 C26' 159.35(17) . . ?
N3 Rh1 C26' 98.99(17) . . ?
C7 Rh1 C27' 159.49(19) . . ?
N1 Rh1 C27' 122.00(19) . . ?
N3 Rh1 C27' 97.64(15) . . ?
C26' Rh1 C27' 38.30(7) . . ?
C7 Rh1 C25' 97.95(17) . . ?
N1 Rh1 C25' 139.42(19) . . ?
N3 Rh1 C25' 131.40(19) . . ?
C26' Rh1 C25' 38.27(7) . . ?
C27' Rh1 C25' 63.90(11) . . ?
C7 Rh1 C29 121.21(17) . . ?
N1 Rh1 C29 100.80(15) . . ?
N3 Rh1 C29 151.05(16) . . ?
C25 Rh1 C29 38.03(7) . . ?
C7 Rh1 C28' 144.01(18) . . ?
N1 Rh1 C28' 96.32(16) . . ?
N3 Rh1 C28' 128.34(17) . . ?
C26' Rh1 C28' 63.80(11) . . ?
C27' Rh1 C28' 38.03(7) . . ?
C25' Rh1 C28' 63.59(11) . . ?
C7 Rh1 C29' 108.66(17) . . ?
N1 Rh1 C29' 104.54(17) . . ?
N3 Rh1 C29' 160.70(15) . . ?
C26' Rh1 C29' 63.77(11) . . ?
C27' Rh1 C29' 63.61(11) . . ?
C25' Rh1 C29' 37.99(7) . . ?
C28' Rh1 C29' 37.85(7) . . ?
C7 Rh1 C26 108.88(19) . . ?
N1 Rh1 C26 163.54(16) . . ?
N3 Rh1 C26 106.06(18) . . ?
C25 Rh1 C26 37.67(7) . . ?
C29 Rh1 C26 62.78(10) . . ?
C7 Rh1 C28 158.22(17) . . ?
N1 Rh1 C28 106.37(17) . . ?
N3 Rh1 C28 113.81(16) . . ?
C25 Rh1 C28 62.62(10) . . ?
C29 Rh1 C28 37.32(7) . . ?
C26 Rh1 C28 61.84(10) . . ?
C35 Rh2 N5 128.71(18) . . ?
C35 Rh2 C39 39.3(2) . . ?
N5 Rh2 C39 165.81(18) . . ?
C35 Rh2 C37 65.7(2) . . ?
N5 Rh2 C37 103.29(17) . . ?
C39 Rh2 C37 66.1(2) . . ?
C35 Rh2 C36 39.2(2) . . ?
N5 Rh2 C36 99.37(17) . . ?
C39 Rh2 C36 66.4(2) . . ?
C37 Rh2 C36 39.65(19) . . ?
C35 Rh2 C38 65.6(2) . . ?
N5 Rh2 C38 136.74(18) . . ?
C39 Rh2 C38 39.1(2) . . ?
C37 Rh2 C38 39.5(2) . . ?
C36 Rh2 C38 66.4(2) . . ?
C35 Rh2 O2 102.86(17) . . ?
N5 Rh2 O2 84.23(14) . . ?
C39 Rh2 O2 104.92(17) . . ?
C37 Rh2 O2 168.56(16) . . ?
C36 Rh2 O2 131.30(16) . . ?
C38 Rh2 O2 136.66(17) . . ?
C35 Rh2 O1 143.11(17) . . ?
N5 Rh2 O1 84.62(13) . . ?
C39 Rh2 O1 109.27(17) . . ?
C37 Rh2 O1 128.25(17) . . ?
C36 Rh2 O1 167.79(17) . . ?
C38 Rh2 O1 102.77(16) . . ?
O2 Rh2 O1 60.36(12) . . ?
C35 Rh2 C8 127.29(18) . . ?
N5 Rh2 C8 82.00(14) . . ?
C39 Rh2 C8 111.40(18) . . ?
C37 Rh2 C8 158.17(18) . . ?
C36 Rh2 C8 161.44(17) . . ?
C38 Rh2 C8 124.53(18) . . ?
O2 Rh2 C8 30.17(13) . . ?
O1 Rh2 C8 30.26(14) . . ?
C15 Rh3 N2 78.28(17) . . ?
C15 Rh3 C45 108.98(19) . . ?
N2 Rh3 C45 103.96(19) . . ?
C15 Rh3 N6 90.05(16) . . ?
N2 Rh3 N6 86.97(16) . . ?
C45 Rh3 N6 159.48(18) . . ?
C15 Rh3 C47 116.3(2) . . ?
N2 Rh3 C47 163.36(19) . . ?
C45 Rh3 C47 64.8(2) . . ?
N6 Rh3 C47 100.38(18) . . ?
C15 Rh3 C46 95.3(2) . . ?
N2 Rh3 C46 137.86(19) . . ?
C45 Rh3 C46 38.5(2) . . ?
N6 Rh3 C46 135.00(18) . . ?
C47 Rh3 C46 38.4(2) . . ?
C15 Rh3 C48 154.84(19) . . ?
N2 Rh3 C48 126.33(19) . . ?
C45 Rh3 C48 63.60(19) . . ?
N6 Rh3 C48 95.92(17) . . ?
C47 Rh3 C48 38.6(2) . . ?
C46 Rh3 C48 63.6(2) . . ?
C15 Rh3 C49 146.55(18) . . ?
N2 Rh3 C49 99.60(18) . . ?
C45 Rh3 C49 38.5(2) . . ?
N6 Rh3 C49 123.34(17) . . ?
C47 Rh3 C49 63.9(2) . . ?
C46 Rh3 C49 63.7(2) . . ?
C48 Rh3 C49 36.97(18) . . ?
N4 Rh4 C55 165.9(2) . . ?
N4 Rh4 C56 128.9(2) . . ?
C55 Rh4 C56 39.7(2) . . ?
N4 Rh4 C59 136.2(2) . . ?
C55 Rh4 C59 39.0(2) . . ?
C56 Rh4 C59 65.8(2) . . ?
N4 Rh4 C58 103.99(19) . . ?
C55 Rh4 C58 65.1(2) . . ?
C56 Rh4 C58 65.2(2) . . ?
C59 Rh4 C58 38.6(2) . . ?
N4 Rh4 C57 100.49(18) . . ?
C55 Rh4 C57 65.5(2) . . ?
C56 Rh4 C57 38.8(2) . . ?
C59 Rh4 C57 65.2(2) . . ?
C58 Rh4 C57 38.8(2) . . ?
N4 Rh4 O3 83.19(14) . . ?
C55 Rh4 O3 110.31(19) . . ?
C56 Rh4 O3 144.77(19) . . ?
C59 Rh4 O3 102.90(18) . . ?
C58 Rh4 O3 127.37(19) . . ?
C57 Rh4 O3 166.1(2) . . ?
N4 Rh4 O4 82.79(14) . . ?
C55 Rh4 O4 106.94(18) . . ?
C56 Rh4 O4 104.54(18) . . ?
C59 Rh4 O4 138.2(2) . . ?
C58 Rh4 O4 169.73(17) . . ?
C57 Rh4 O4 133.0(2) . . ?
O3 Rh4 O4 60.47(12) . . ?
N4 Rh4 C16 79.28(15) . . ?
C55 Rh4 C16 114.27(19) . . ?
C56 Rh4 C16 129.91(19) . . ?
C59 Rh4 C16 126.1(2) . . ?
C58 Rh4 C16 157.7(2) . . ?
C57 Rh4 C16 163.3(2) . . ?
O3 Rh4 C16 30.41(13) . . ?
O4 Rh4 C16 30.26(14) . . ?
C1 N1 C5 119.0(4) . . ?
C1 N1 Rh1 125.5(4) . . ?
C5 N1 Rh1 115.3(3) . . ?
C9 N2 C13 118.7(5) . . ?
C9 N2 Rh3 126.2(4) . . ?
C13 N2 Rh3 115.0(3) . . ?
C17 N3 C20 117.0(4) . . ?
C17 N3 Rh1 121.8(3) . . ?
C20 N3 Rh1 121.0(3) . . ?
C19 N4 C18 117.2(4) . . ?
C19 N4 Rh4 120.6(3) . . ?
C18 N4 Rh4 122.0(3) . . ?
C24 N5 C21 116.8(4) . . ?
C24 N5 Rh2 120.6(3) . . ?
C21 N5 Rh2 122.3(3) . . ?
C22 N6 C23 116.0(4) . . ?
C22 N6 Rh3 123.1(3) . . ?
C23 N6 Rh3 120.9(3) . . ?
C8 O1 Rh2 90.7(3) . . ?
C8 O2 Rh2 90.9(3) . . ?
C16 O3 Rh4 90.9(3) . . ?
C16 O4 Rh4 90.6(3) . . ?
O7 S1 O6 116.9(3) . . ?
O7 S1 O5 114.9(4) . . ?
O6 S1 O5 111.7(3) . . ?
O7 S1 C65 104.5(3) . . ?
O6 S1 C65 104.9(4) . . ?
O5 S1 C65 101.9(3) . . ?
O9 S2 O8 114.4(4) . . ?
O9 S2 O10 115.7(7) . . ?
O8 S2 O10 113.4(6) . . ?
O9 S2 C66 104.3(7) . . ?
O8 S2 C66 105.2(4) . . ?
O10 S2 C66 102.1(7) . . ?
O11 S3 O12 115.8(3) . . ?
O11 S3 O13 115.2(3) . . ?
O12 S3 O13 114.8(3) . . ?
O11 S3 C67 104.3(3) . . ?
O12 S3 C67 101.2(3) . . ?
O13 S3 C67 102.6(4) . . ?
O14 S4 O15 114.9(3) . . ?
O14 S4 O16 114.6(3) . . ?
O15 S4 O16 115.4(3) . . ?
O14 S4 C68 104.1(4) . . ?
O15 S4 C68 103.1(4) . . ?
O16 S4 C68 102.3(4) . . ?
N1 C1 C2 121.1(5) . . ?
C3 C2 C1 120.1(5) . . ?
C2 C3 C4 118.2(5) . . ?
C3 C4 C5 120.8(5) . . ?
N1 C5 C4 120.7(5) . . ?
N1 C5 C6 113.0(4) . . ?
C4 C5 C6 126.3(5) . . ?
C7 C6 C5 119.1(5) . . ?
C6 C7 C8 117.9(4) . . ?
C6 C7 Rh1 114.7(3) . . ?
C8 C7 Rh1 127.0(3) . . ?
O2 C8 O1 117.7(4) . . ?
O2 C8 C7 121.2(4) . . ?
O1 C8 C7 121.0(4) . . ?
O2 C8 Rh2 58.9(2) . . ?
O1 C8 Rh2 59.0(2) . . ?
C7 C8 Rh2 172.6(3) . . ?
N2 C9 C10 121.6(6) . . ?
C9 C10 C11 120.0(6) . . ?
C12 C11 C10 119.7(6) . . ?
C11 C12 C13 119.9(6) . . ?
N2 C13 C12 120.1(5) . . ?
N2 C13 C14 113.8(4) . . ?
C12 C13 C14 126.1(5) . . ?
C15 C14 C13 117.8(5) . . ?
C14 C15 C16 117.3(4) . . ?
C14 C15 Rh3 115.1(4) . . ?
C16 C15 Rh3 127.4(3) . . ?
O4 C16 O3 117.3(4) . . ?
O4 C16 C15 121.2(4) . . ?
O3 C16 C15 121.5(4) . . ?
O4 C16 Rh4 59.1(2) . . ?
O3 C16 Rh4 58.7(2) . . ?
C15 C16 Rh4 169.4(3) . . ?
N3 C17 C18 121.0(4) . . ?
N4 C18 C17 121.6(4) . . ?
N4 C19 C20 121.6(5) . . ?
N3 C20 C19 121.5(5) . . ?
N5 C21 C22 120.8(4) . . ?
N6 C22 C21 122.6(4) . . ?
N6 C23 C24 121.7(5) . . ?
N5 C24 C23 121.9(5) . . ?
C26 C25 C29 108.0 . . ?
C26 C25 C30 126.0 . . ?
C29 C25 C30 126.0 . . ?
C26 C25 Rh1 73.16(13) . . ?
C29 C25 Rh1 71.56(13) . . ?
C30 C25 Rh1 121.05(12) . . ?
C25 C26 C27 108.0 . . ?
C25 C26 C31 126.0 . . ?
C27 C26 C31 126.0 . . ?
C25 C26 Rh1 69.17(12) . . ?
C27 C26 Rh1 73.35(13) . . ?
C31 C26 Rh1 123.10(12) . . ?
C28 C27 C26 108.0 . . ?
C28 C27 C32 126.0 . . ?
C26 C27 C32 126.0 . . ?
C28 C27 Rh1 70.81(12) . . ?
C26 C27 Rh1 69.82(12) . . ?
C32 C27 Rh1 124.93(12) . . ?
C29 C28 C27 108.0 . . ?
C29 C28 C33 126.0 . . ?
C27 C28 C33 126.0 . . ?
C29 C28 Rh1 69.03(12) . . ?
C27 C28 Rh1 72.55(13) . . ?
C33 C28 Rh1 124.06(12) . . ?
C28 C29 C25 108.0 . . ?
C28 C29 C34 126.0 . . ?
C25 C29 C34 126.0 . . ?
C28 C29 Rh1 73.65(13) . . ?
C25 C29 Rh1 70.41(13) . . ?
C34 C29 Rh1 121.63(12) . . ?
C29' C25' C26' 108.0 . . ?
C29' C25' C30' 126.0 . . ?
C26' C25' C30' 126.0 . . ?
C29' C25' Rh1 71.69(13) . . ?
C26' C25' Rh1 70.37(13) . . ?
C30' C25' Rh1 123.58(12) . . ?
C25' C26' C27' 108.0 . . ?
C25' C26' C31' 126.0 . . ?
C27' C26' C31' 126.0 . . ?
C25' C26' Rh1 71.36(13) . . ?
C27' C26' Rh1 71.24(13) . . ?
C31' C26' Rh1 123.07(12) . . ?
C28' C27' C26' 108.0 . . ?
C28' C27' C32' 126.0 . . ?
C26' C27' C32' 126.0 . . ?
C28' C27' Rh1 71.71(13) . . ?
C26' C27' Rh1 70.46(13) . . ?
C32' C27' Rh1 123.47(12) . . ?
C27' C28' C29' 108.0 . . ?
C27' C28' C33' 126.0 . . ?
C29' C28' C33' 126.0 . . ?
C27' C28' Rh1 70.26(13) . . ?
C29' C28' Rh1 71.14(13) . . ?
C33' C28' Rh1 124.22(12) . . ?
C25' C29' C28' 108.0 . . ?
C25' C29' C34' 126.0 . . ?
C28' C29' C34' 126.0 . . ?
C25' C29' Rh1 70.33(13) . . ?
C28' C29' Rh1 71.01(13) . . ?
C34' C29' Rh1 124.29(12) . . ?
C39 C35 C36 109.7(5) . . ?
C39 C35 C40 125.7(5) . . ?
C36 C35 C40 124.5(5) . . ?
C39 C35 Rh2 70.6(3) . . ?
C36 C35 Rh2 71.2(3) . . ?
C40 C35 Rh2 121.4(4) . . ?
C35 C36 C37 106.5(5) . . ?
C35 C36 C41 126.8(5) . . ?
C37 C36 C41 126.6(5) . . ?
C35 C36 Rh2 69.5(3) . . ?
C37 C36 Rh2 70.1(3) . . ?
C41 C36 Rh2 125.6(4) . . ?
C38 C37 C36 108.1(4) . . ?
C38 C37 C42 124.6(5) . . ?
C36 C37 C42 127.2(5) . . ?
C38 C37 Rh2 70.5(3) . . ?
C36 C37 Rh2 70.3(3) . . ?
C42 C37 Rh2 127.3(4) . . ?
C39 C38 C37 107.8(5) . . ?
C39 C38 C43 128.1(5) . . ?
C37 C38 C43 124.1(5) . . ?
C39 C38 Rh2 69.7(3) . . ?
C37 C38 Rh2 70.0(3) . . ?
C43 C38 Rh2 125.1(4) . . ?
C35 C39 C38 107.8(5) . . ?
C35 C39 C44 125.5(5) . . ?
C38 C39 C44 126.6(6) . . ?
C35 C39 Rh2 70.1(3) . . ?
C38 C39 Rh2 71.2(3) . . ?
C44 C39 Rh2 127.3(4) . . ?
C46 C45 C49 108.8(5) . . ?
C46 C45 C50 126.0(6) . . ?
C49 C45 C50 124.3(5) . . ?
C46 C45 Rh3 72.6(3) . . ?
C49 C45 Rh3 74.5(3) . . ?
C50 C45 Rh3 127.9(4) . . ?
C45 C46 C47 107.6(5) . . ?
C45 C46 C51 126.7(5) . . ?
C47 C46 C51 125.8(5) . . ?
C45 C46 Rh3 68.9(3) . . ?
C47 C46 Rh3 70.0(3) . . ?
C51 C46 Rh3 127.7(4) . . ?
C46 C47 C48 107.6(5) . . ?
C46 C47 C52 125.1(6) . . ?
C48 C47 C52 126.9(5) . . ?
C46 C47 Rh3 71.6(3) . . ?
C48 C47 Rh3 73.3(3) . . ?
C52 C47 Rh3 126.4(4) . . ?
C49 C48 C47 108.4(5) . . ?
C49 C48 C53 125.4(5) . . ?
C47 C48 C53 126.2(5) . . ?
C49 C48 Rh3 71.6(3) . . ?
C47 C48 Rh3 68.1(3) . . ?
C53 C48 Rh3 126.1(4) . . ?
C48 C49 C45 107.3(5) . . ?
C48 C49 C54 126.3(5) . . ?
C45 C49 C54 126.3(5) . . ?
C48 C49 Rh3 71.4(3) . . ?
C45 C49 Rh3 67.1(3) . . ?
C54 C49 Rh3 130.1(4) . . ?
C59 C55 C56 107.8(5) . . ?
C59 C55 C60 126.4(7) . . ?
C56 C55 C60 125.7(6) . . ?
C59 C55 Rh4 70.8(3) . . ?
C56 C55 Rh4 70.3(3) . . ?
C60 C55 Rh4 126.8(4) . . ?
C57 C56 C55 107.3(5) . . ?
C57 C56 C61 126.3(7) . . ?
C55 C56 C61 126.4(6) . . ?
C57 C56 Rh4 70.9(3) . . ?
C55 C56 Rh4 70.0(3) . . ?
C61 C56 Rh4 124.1(4) . . ?
C56 C57 C58 108.2(5) . . ?
C56 C57 C62 125.8(7) . . ?
C58 C57 C62 125.9(7) . . ?
C56 C57 Rh4 70.3(3) . . ?
C58 C57 Rh4 70.5(3) . . ?
C62 C57 Rh4 126.6(4) . . ?
C59 C58 C57 108.7(5) . . ?
C59 C58 C63 125.6(6) . . ?
C57 C58 C63 125.6(6) . . ?
C59 C58 Rh4 70.6(3) . . ?
C57 C58 Rh4 70.7(3) . . ?
C63 C58 Rh4 127.4(4) . . ?
C58 C59 C55 108.0(5) . . ?
C58 C59 C64 124.2(6) . . ?
C55 C59 C64 127.7(7) . . ?
C58 C59 Rh4 70.7(3) . . ?
C55 C59 Rh4 70.2(3) . . ?
C64 C59 Rh4 122.7(4) . . ?
F1 C65 F2 106.5(7) . . ?
F1 C65 F3 105.8(6) . . ?
F2 C65 F3 105.8(7) . . ?
F1 C65 S1 113.9(5) . . ?
F2 C65 S1 112.4(6) . . ?
F3 C65 S1 111.8(5) . . ?
F4 C66 F6 106.2(12) . . ?
F4 C66 F5 101.6(12) . . ?
F6 C66 F5 102.5(11) . . ?
F4 C66 S2 118.6(8) . . ?
F6 C66 S2 115.0(10) . . ?
F5 C66 S2 111.0(11) . . ?
F8 C67 F9 105.8(6) . . ?
F8 C67 F7 103.7(7) . . ?
F9 C67 F7 103.7(7) . . ?
F8 C67 S3 114.5(6) . . ?
F9 C67 S3 113.7(6) . . ?
F7 C67 S3 114.2(4) . . ?
F11 C68 F10 106.0(9) . . ?
F11 C68 F12 110.3(8) . . ?
F10 C68 F12 106.5(7) . . ?
F11 C68 S4 111.9(6) . . ?
F10 C68 S4 112.4(7) . . ?
F12 C68 S4 109.6(7) . . ?
Cl2 C69 Cl1 112.3(5) . . ?
Cl3 C70 Cl4 110.9(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 N1 C1 C2 1.7(7) . . . . ?
Rh1 N1 C1 C2 177.2(4) . . . . ?
N1 C1 C2 C3 -0.6(8) . . . . ?
C1 C2 C3 C4 0.0(8) . . . . ?
C2 C3 C4 C5 -0.4(8) . . . . ?
C1 N1 C5 C4 -2.2(7) . . . . ?
Rh1 N1 C5 C4 -178.1(4) . . . . ?
C1 N1 C5 C6 178.6(4) . . . . ?
Rh1 N1 C5 C6 2.7(5) . . . . ?
C3 C4 C5 N1 1.6(7) . . . . ?
C3 C4 C5 C6 -179.3(5) . . . . ?
N1 C5 C6 C7 -0.8(6) . . . . ?
C4 C5 C6 C7 -179.9(5) . . . . ?
C5 C6 C7 C8 -175.4(4) . . . . ?
C5 C6 C7 Rh1 -1.6(6) . . . . ?
Rh2 O2 C8 O1 -5.1(4) . . . . ?
Rh2 O2 C8 C7 171.4(4) . . . . ?
Rh2 O1 C8 O2 5.1(4) . . . . ?
Rh2 O1 C8 C7 -171.4(4) . . . . ?
C6 C7 C8 O2 -31.3(6) . . . . ?
Rh1 C7 C8 O2 155.7(3) . . . . ?
C6 C7 C8 O1 145.1(5) . . . . ?
Rh1 C7 C8 O1 -27.9(6) . . . . ?
C13 N2 C9 C10 0.7(9) . . . . ?
Rh3 N2 C9 C10 175.3(6) . . . . ?
N2 C9 C10 C11 0.7(12) . . . . ?
C9 C10 C11 C12 -0.5(13) . . . . ?
C10 C11 C12 C13 -1.0(12) . . . . ?
C9 N2 C13 C12 -2.2(8) . . . . ?
Rh3 N2 C13 C12 -177.4(4) . . . . ?
C9 N2 C13 C14 175.9(5) . . . . ?
Rh3 N2 C13 C14 0.8(6) . . . . ?
C11 C12 C13 N2 2.4(10) . . . . ?
C11 C12 C13 C14 -175.5(7) . . . . ?
N2 C13 C14 C15 -2.5(7) . . . . ?
C12 C13 C14 C15 175.5(5) . . . . ?
C13 C14 C15 C16 -172.5(4) . . . . ?
C13 C14 C15 Rh3 3.0(6) . . . . ?
Rh4 O4 C16 O3 -8.5(4) . . . . ?
Rh4 O4 C16 C15 167.6(4) . . . . ?
Rh4 O3 C16 O4 8.6(4) . . . . ?
Rh4 O3 C16 C15 -167.6(4) . . . . ?
C14 C15 C16 O4 -34.0(7) . . . . ?
Rh3 C15 C16 O4 151.1(4) . . . . ?
C14 C15 C16 O3 142.0(5) . . . . ?
Rh3 C15 C16 O3 -32.8(6) . . . . ?
C14 C15 C16 Rh4 55(2) . . . . ?
Rh3 C15 C16 Rh4 -120.3(18) . . . . ?
C20 N3 C17 C18 -1.3(7) . . . . ?
Rh1 N3 C17 C18 -176.2(4) . . . . ?
C19 N4 C18 C17 1.5(7) . . . . ?
Rh4 N4 C18 C17 -174.3(4) . . . . ?
N3 C17 C18 N4 -0.8(8) . . . . ?
C18 N4 C19 C20 -0.2(8) . . . . ?
Rh4 N4 C19 C20 175.7(4) . . . . ?
C17 N3 C20 C19 2.6(8) . . . . ?
Rh1 N3 C20 C19 177.6(4) . . . . ?
N4 C19 C20 N3 -2.0(9) . . . . ?
C24 N5 C21 C22 3.2(7) . . . . ?
Rh2 N5 C21 C22 -171.8(3) . . . . ?
C23 N6 C22 C21 -4.4(7) . . . . ?
Rh3 N6 C22 C21 175.3(4) . . . . ?
N5 C21 C22 N6 0.1(7) . . . . ?
C22 N6 C23 C24 5.6(7) . . . . ?
Rh3 N6 C23 C24 -174.2(4) . . . . ?
C21 N5 C24 C23 -2.1(7) . . . . ?
Rh2 N5 C24 C23 173.0(4) . . . . ?
N6 C23 C24 N5 -2.4(8) . . . . ?
C29 C25 C26 C27 0.0 . . . . ?
C30 C25 C26 C27 -180.0 . . . . ?
Rh1 C25 C26 C27 63.52(13) . . . . ?
C29 C25 C26 C31 180.0 . . . . ?
C30 C25 C26 C31 0.0 . . . . ?
Rh1 C25 C26 C31 -116.48(13) . . . . ?
C29 C25 C26 Rh1 -63.52(13) . . . . ?
C30 C25 C26 Rh1 116.49(13) . . . . ?
C25 C26 C27 C28 0.0 . . . . ?
C31 C26 C27 C28 180.0 . . . . ?
Rh1 C26 C27 C28 60.82(13) . . . . ?
C25 C26 C27 C32 -180.0 . . . . ?
C31 C26 C27 C32 0.0 . . . . ?
Rh1 C26 C27 C32 -119.15(13) . . . . ?
C25 C26 C27 Rh1 -60.83(13) . . . . ?
C31 C26 C27 Rh1 119.17(13) . . . . ?
C26 C27 C28 C29 0.0 . . . . ?
C32 C27 C28 C29 180.0 . . . . ?
Rh1 C27 C28 C29 60.22(13) . . . . ?
C26 C27 C28 C33 180.0 . . . . ?
C32 C27 C28 C33 0.0 . . . . ?
Rh1 C27 C28 C33 -119.82(13) . . . . ?
C26 C27 C28 Rh1 -60.19(13) . . . . ?
C32 C27 C28 Rh1 119.77(13) . . . . ?
C27 C28 C29 C25 0.0 . . . . ?
C33 C28 C29 C25 -180.0 . . . . ?
Rh1 C28 C29 C25 62.44(13) . . . . ?
C27 C28 C29 C34 180.0 . . . . ?
C33 C28 C29 C34 0.0 . . . . ?
Rh1 C28 C29 C34 -117.55(13) . . . . ?
C27 C28 C29 Rh1 -62.47(13) . . . . ?
C33 C28 C29 Rh1 117.57(13) . . . . ?
C26 C25 C29 C28 0.0 . . . . ?
C30 C25 C29 C28 180.0 . . . . ?
Rh1 C25 C29 C28 -64.55(13) . . . . ?
C26 C25 C29 C34 -180.0 . . . . ?
C30 C25 C29 C34 0.0 . . . . ?
Rh1 C25 C29 C34 115.44(13) . . . . ?
C26 C25 C29 Rh1 64.57(13) . . . . ?
C30 C25 C29 Rh1 -115.45(13) . . . . ?
C29' C25' C26' C27' 0.0 . . . . ?
C30' C25' C26' C27' -180.0 . . . . ?
Rh1 C25' C26' C27' 62.19(13) . . . . ?
C29' C25' C26' C31' 180.0 . . . . ?
C30' C25' C26' C31' 0.0 . . . . ?
Rh1 C25' C26' C31' -117.82(13) . . . . ?
C29' C25' C26' Rh1 -62.18(13) . . . . ?
C30' C25' C26' Rh1 117.82(13) . . . . ?
C25' C26' C27' C28' 0.0 . . . . ?
C31' C26' C27' C28' -180.0 . . . . ?
Rh1 C26' C27' C28' 62.26(13) . . . . ?
C25' C26' C27' C32' 180.0 . . . . ?
C31' C26' C27' C32' 0.0 . . . . ?
Rh1 C26' C27' C32' -117.74(13) . . . . ?
C25' C26' C27' Rh1 -62.27(13) . . . . ?
C31' C26' C27' Rh1 117.75(13) . . . . ?
C26' C27' C28' C29' 0.0 . . . . ?
C32' C27' C28' C29' 180.0 . . . . ?
Rh1 C27' C28' C29' 61.47(13) . . . . ?
C26' C27' C28' C33' 180.0 . . . . ?
C32' C27' C28' C33' 0.0 . . . . ?
Rh1 C27' C28' C33' -118.54(13) . . . . ?
C26' C27' C28' Rh1 -61.46(13) . . . . ?
C32' C27' C28' Rh1 118.54(13) . . . . ?
C26' C25' C29' C28' 0.0 . . . . ?
C30' C25' C29' C28' 180.0 . . . . ?
Rh1 C25' C29' C28' -61.34(13) . . . . ?
C26' C25' C29' C34' 180.0 . . . . ?
C30' C25' C29' C34' 0.0 . . . . ?
Rh1 C25' C29' C34' 118.67(13) . . . . ?
C26' C25' C29' Rh1 61.34(13) . . . . ?
C30' C25' C29' Rh1 -118.66(13) . . . . ?
C27' C28' C29' C25' 0.0 . . . . ?
C33' C28' C29' C25' -180.0 . . . . ?
Rh1 C28' C29' C25' 60.91(13) . . . . ?
C27' C28' C29' C34' 180.0 . . . . ?
C33' C28' C29' C34' 0.0 . . . . ?
Rh1 C28' C29' C34' -119.10(13) . . . . ?
C27' C28' C29' Rh1 -60.91(13) . . . . ?
C33' C28' C29' Rh1 119.10(13) . . . . ?
C39 C35 C36 C37 0.3(5) . . . . ?
C40 C35 C36 C37 176.4(5) . . . . ?
Rh2 C35 C36 C37 60.6(3) . . . . ?
C39 C35 C36 C41 179.9(5) . . . . ?
C40 C35 C36 C41 -4.0(8) . . . . ?
Rh2 C35 C36 C41 -119.7(5) . . . . ?
C39 C35 C36 Rh2 -60.3(3) . . . . ?
C40 C35 C36 Rh2 115.7(5) . . . . ?
C35 C36 C37 C38 0.3(5) . . . . ?
C41 C36 C37 C38 -179.3(5) . . . . ?
Rh2 C36 C37 C38 60.6(3) . . . . ?
C35 C36 C37 C42 177.3(5) . . . . ?
C41 C36 C37 C42 -2.3(8) . . . . ?
Rh2 C36 C37 C42 -122.4(5) . . . . ?
C35 C36 C37 Rh2 -60.3(3) . . . . ?
C41 C36 C37 Rh2 120.1(5) . . . . ?
C36 C37 C38 C39 -0.8(5) . . . . ?
C42 C37 C38 C39 -177.9(5) . . . . ?
Rh2 C37 C38 C39 59.7(3) . . . . ?
C36 C37 C38 C43 -179.9(4) . . . . ?
C42 C37 C38 C43 2.9(8) . . . . ?
Rh2 C37 C38 C43 -119.5(5) . . . . ?
C36 C37 C38 Rh2 -60.5(3) . . . . ?
C42 C37 C38 Rh2 122.4(5) . . . . ?
C36 C35 C39 C38 -0.8(5) . . . . ?
C40 C35 C39 C38 -176.8(5) . . . . ?
Rh2 C35 C39 C38 -61.5(3) . . . . ?
C36 C35 C39 C44 -177.0(5) . . . . ?
C40 C35 C39 C44 7.0(8) . . . . ?
Rh2 C35 C39 C44 122.2(5) . . . . ?
C36 C35 C39 Rh2 60.8(3) . . . . ?
C40 C35 C39 Rh2 -115.3(5) . . . . ?
C37 C38 C39 C35 1.0(5) . . . . ?
C43 C38 C39 C35 -179.9(5) . . . . ?
Rh2 C38 C39 C35 60.8(3) . . . . ?
C37 C38 C39 C44 177.1(5) . . . . ?
C43 C38 C39 C44 -3.7(8) . . . . ?
Rh2 C38 C39 C44 -123.0(5) . . . . ?
C37 C38 C39 Rh2 -59.9(3) . . . . ?
C43 C38 C39 Rh2 119.2(5) . . . . ?
C49 C45 C46 C47 -6.6(6) . . . . ?
C50 C45 C46 C47 -175.9(5) . . . . ?
Rh3 C45 C46 C47 59.6(3) . . . . ?
C49 C45 C46 C51 171.7(5) . . . . ?
C50 C45 C46 C51 2.5(9) . . . . ?
Rh3 C45 C46 C51 -122.1(5) . . . . ?
C49 C45 C46 Rh3 -66.2(4) . . . . ?
C50 C45 C46 Rh3 124.6(6) . . . . ?
C45 C46 C47 C48 6.1(6) . . . . ?
C51 C46 C47 C48 -172.3(5) . . . . ?
Rh3 C46 C47 C48 64.9(3) . . . . ?
C45 C46 C47 C52 179.1(5) . . . . ?
C51 C46 C47 C52 0.7(8) . . . . ?
Rh3 C46 C47 C52 -122.0(5) . . . . ?
C45 C46 C47 Rh3 -58.9(4) . . . . ?
C51 C46 C47 Rh3 122.7(5) . . . . ?
C46 C47 C48 C49 -3.3(6) . . . . ?
C52 C47 C48 C49 -176.1(5) . . . . ?
Rh3 C47 C48 C49 60.6(4) . . . . ?
C46 C47 C48 C53 176.6(5) . . . . ?
C52 C47 C48 C53 3.8(9) . . . . ?
Rh3 C47 C48 C53 -119.5(5) . . . . ?
C46 C47 C48 Rh3 -63.9(3) . . . . ?
C52 C47 C48 Rh3 123.3(5) . . . . ?
C47 C48 C49 C45 -0.8(6) . . . . ?
C53 C48 C49 C45 179.3(5) . . . . ?
Rh3 C48 C49 C45 57.6(4) . . . . ?
C47 C48 C49 C54 175.0(5) . . . . ?
C53 C48 C49 C54 -4.9(9) . . . . ?
Rh3 C48 C49 C54 -126.6(6) . . . . ?
C47 C48 C49 Rh3 -58.4(3) . . . . ?
C53 C48 C49 Rh3 121.7(5) . . . . ?
C46 C45 C49 C48 4.6(6) . . . . ?
C50 C45 C49 C48 174.0(5) . . . . ?
Rh3 C45 C49 C48 -60.4(4) . . . . ?
C46 C45 C49 C54 -171.2(5) . . . . ?
C50 C45 C49 C54 -1.7(9) . . . . ?
Rh3 C45 C49 C54 123.9(6) . . . . ?
C46 C45 C49 Rh3 65.0(4) . . . . ?
C50 C45 C49 Rh3 -125.6(6) . . . . ?
C59 C55 C56 C57 0.1(6) . . . . ?
C60 C55 C56 C57 -176.8(5) . . . . ?
Rh4 C55 C56 C57 61.4(4) . . . . ?
C59 C55 C56 C61 -179.5(5) . . . . ?
C60 C55 C56 C61 3.6(9) . . . . ?
Rh4 C55 C56 C61 -118.2(6) . . . . ?
C59 C55 C56 Rh4 -61.3(3) . . . . ?
C60 C55 C56 Rh4 121.8(6) . . . . ?
C55 C56 C57 C58 -0.2(6) . . . . ?
C61 C56 C57 C58 179.4(5) . . . . ?
Rh4 C56 C57 C58 60.6(4) . . . . ?
C55 C56 C57 C62 177.7(6) . . . . ?
C61 C56 C57 C62 -2.7(9) . . . . ?
Rh4 C56 C57 C62 -121.5(6) . . . . ?
C55 C56 C57 Rh4 -60.8(3) . . . . ?
C61 C56 C57 Rh4 118.8(6) . . . . ?
C56 C57 C58 C59 0.2(6) . . . . ?
C62 C57 C58 C59 -177.6(6) . . . . ?
Rh4 C57 C58 C59 60.7(4) . . . . ?
C56 C57 C58 C63 176.8(5) . . . . ?
C62 C57 C58 C63 -1.1(9) . . . . ?
Rh4 C57 C58 C63 -122.8(6) . . . . ?
C56 C57 C58 Rh4 -60.5(4) . . . . ?
C62 C57 C58 Rh4 121.6(6) . . . . ?
C57 C58 C59 C55 -0.1(6) . . . . ?
C63 C58 C59 C55 -176.7(5) . . . . ?
Rh4 C58 C59 C55 60.6(4) . . . . ?
C57 C58 C59 C64 -177.8(5) . . . . ?
C63 C58 C59 C64 5.7(9) . . . . ?
Rh4 C58 C59 C64 -117.0(5) . . . . ?
C57 C58 C59 Rh4 -60.8(4) . . . . ?
C63 C58 C59 Rh4 122.7(6) . . . . ?
C56 C55 C59 C58 0.0(6) . . . . ?
C60 C55 C59 C58 176.9(5) . . . . ?
Rh4 C55 C59 C58 -60.9(4) . . . . ?
C56 C55 C59 C64 177.5(5) . . . . ?
C60 C55 C59 C64 -5.6(9) . . . . ?
Rh4 C55 C59 C64 116.6(6) . . . . ?
C56 C55 C59 Rh4 60.9(3) . . . . ?
C60 C55 C59 Rh4 -122.2(6) . . . . ?
O7 S1 C65 F1 -61.5(6) . . . . ?
O6 S1 C65 F1 175.1(5) . . . . ?
O5 S1 C65 F1 58.5(6) . . . . ?
O7 S1 C65 F2 59.7(7) . . . . ?
O6 S1 C65 F2 -63.7(7) . . . . ?
O5 S1 C65 F2 179.7(6) . . . . ?
O7 S1 C65 F3 178.6(5) . . . . ?
O6 S1 C65 F3 55.1(6) . . . . ?
O5 S1 C65 F3 -61.5(6) . . . . ?
O9 S2 C66 F4 -56.0(14) . . . . ?
O8 S2 C66 F4 -176.6(12) . . . . ?
O10 S2 C66 F4 64.8(15) . . . . ?
O9 S2 C66 F6 176.8(10) . . . . ?
O8 S2 C66 F6 56.1(11) . . . . ?
O10 S2 C66 F6 -62.4(11) . . . . ?
O9 S2 C66 F5 61.1(11) . . . . ?
O8 S2 C66 F5 -59.6(12) . . . . ?
O10 S2 C66 F5 -178.1(11) . . . . ?
O11 S3 C67 F8 -177.4(6) . . . . ?
O12 S3 C67 F8 -56.8(7) . . . . ?
O13 S3 C67 F8 62.1(7) . . . . ?
O11 S3 C67 F9 -55.6(6) . . . . ?
O12 S3 C67 F9 65.0(6) . . . . ?
O13 S3 C67 F9 -176.1(5) . . . . ?
O11 S3 C67 F7 63.2(6) . . . . ?
O12 S3 C67 F7 -176.2(6) . . . . ?
O13 S3 C67 F7 -57.3(6) . . . . ?
O14 S4 C68 F11 58.9(7) . . . . ?
O15 S4 C68 F11 179.2(6) . . . . ?
O16 S4 C68 F11 -60.8(7) . . . . ?
O14 S4 C68 F10 -60.2(8) . . . . ?
O15 S4 C68 F10 60.0(8) . . . . ?
O16 S4 C68 F10 -179.9(7) . . . . ?
O14 S4 C68 F12 -178.4(6) . . . . ?
O15 S4 C68 F12 -58.1(7) . . . . ?
O16 S4 C68 F12 62.0(7) . . . . ?

_refine_diff_density_max         1.431
_refine_diff_density_min         -1.171
_refine_diff_density_rms         0.137

_shelxl_version_number           2013-2

####################################################################### 
# 
# 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_2c
_database_code_depnum_ccdc_archive 'CCDC 1436257'
_audit_update_record             
;
2016-02-01 deposited with the CCDC.
2016-03-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C88 H130 F12 N6 O30 Rh4 S4'
_chemical_formula_weight         2519.85

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 2'
_space_group_name_Hall           'C 2y'

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

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

_cell_length_a                   29.337(5)
_cell_length_b                   14.113(2)
_cell_length_c                   14.318(2)
_cell_angle_alpha                90
_cell_angle_beta                 112.280(3)
_cell_angle_gamma                90
_cell_volume                     5485.3(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    6090
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      25.78

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_F_000             2584
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.762
_shelx_estimated_absorpt_T_min   0.726
_shelx_estimated_absorpt_T_max   0.928
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.617
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18510
_diffrn_reflns_av_unetI/netI     0.0685
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.500
_diffrn_reflns_theta_max         26.604
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_point_group_measured_fraction_full 0.978
_reflns_number_total             11168
_reflns_number_gt                8574
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.881
_reflns_Friedel_fraction_max     0.949
_reflns_Friedel_fraction_full    0.961

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 C40 was refined isotropically and other non-hydrogen atoms 
 were refined anisotropically. 1 EQIV, 12 DFIX and 7 ISOR 
 instructions were used to restrain Cp* ligands and triflate 
 anions so that there were 55 restraints in the data. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
; 
 w=1/[σ²(Fo²)+(0.0904P)²] 
 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 3437 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons and Flack (2004), Acta Cryst. A60, s61). 
;
_refine_ls_abs_structure_Flack   0.00(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         11168
_refine_ls_number_parameters     555
_refine_ls_number_restraints     55
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0519
_refine_ls_wR_factor_ref         0.1424
_refine_ls_wR_factor_gt          0.1324
_refine_ls_goodness_of_fit_ref   0.964
_refine_ls_restrained_S_all      0.983
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 -0.419 0.443 863.8 194.1
2 0.500 0.081 0.549 863.8 194.1
_platon_squeeze_details          
; 
 In asymmetric unit of this data, there were disordered 
 solvents (four methanol and three water molecules) which 
 could not be restrained properly. Therefore,  SQUEEZE 
 algorithm was used to omit them. 
;

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 0.79013(2) 0.12059(4) 0.67804(5) 0.03921(18) Uani 1 1 d . . . . .
Rh2 Rh 0.80066(3) -0.01054(4) 1.04519(5) 0.0451(2) Uani 1 1 d . . . . .
N1 N 0.8123(3) 0.2624(5) 0.6796(6) 0.0479(18) Uani 1 1 d . . . . .
N2 N 0.8666(3) 0.0873(5) 0.7258(5) 0.0405(16) Uani 1 1 d . . . . .
N3 N 1.1230(3) 0.0124(5) 0.9023(6) 0.0493(19) Uani 1 1 d . . . . .
O1 O 0.7931(2) 0.1292(4) 0.9802(4) 0.0453(13) Uani 1 1 d . . . . .
O2 O 0.8052(2) 0.0077(4) 0.8997(4) 0.0462(14) Uani 1 1 d . . . . .
O3 O 0.6476(4) 0.7262(9) 0.7260(7) 0.103(3) Uani 1 1 d . . . . .
O4 O 0.6500(4) 0.6698(8) 0.5727(8) 0.113(4) Uani 1 1 d . . . . .
O5 O 0.6561(4) 0.8280(8) 0.6019(8) 0.106(3) Uani 1 1 d . . . . .
O6 O 0.8521(5) 0.7665(12) 0.9027(13) 0.162(6) Uani 1 1 d D . . . .
O7 O 0.9340(11) 0.790(2) 0.899(3) 0.342(17) Uani 1 1 d D U . . .
O8 O 0.8757(8) 0.7010(17) 0.7757(13) 0.254(12) Uani 1 1 d D U . . .
S1 S 0.63782(10) 0.7441(2) 0.62470(19) 0.0597(6) Uani 1 1 d . . . . .
S2 S 0.88721(17) 0.7241(4) 0.8790(4) 0.1177(16) Uani 1 1 d D . . . .
F1 F 0.5590(3) 0.7708(9) 0.4670(8) 0.131(4) Uani 1 1 d . . . . .
F2 F 0.5542(4) 0.8120(14) 0.6055(11) 0.205(8) Uani 1 1 d . U . . .
F3 F 0.5554(5) 0.6658(16) 0.5800(13) 0.219(8) Uani 1 1 d . U . . .
F4 F 0.9634(7) 0.625(2) 0.926(2) 0.351(15) Uani 1 1 d D U . . .
F5 F 0.9385(8) 0.673(2) 1.0506(15) 0.295(12) Uani 1 1 d D U . . .
F6 F 0.8940(9) 0.5639(14) 0.935(2) 0.298(12) Uani 1 1 d D U . . .
C1 C 0.8189(3) 0.3094(6) 0.6046(7) 0.048(2) Uani 1 1 d . . . . .
H1 H 0.8104 0.2787 0.5412 0.057 Uiso 1 1 calc R U . . .
C2 C 0.8373(4) 0.4002(6) 0.6152(8) 0.054(2) Uani 1 1 d . . . . .
H2 H 0.8416 0.4313 0.5603 0.065 Uiso 1 1 calc R U . . .
C3 C 0.8496(4) 0.4455(6) 0.7074(8) 0.056(3) Uani 1 1 d . . . . .
H3 H 0.8620 0.5084 0.7161 0.067 Uiso 1 1 calc R U . . .
C4 C 0.8436(4) 0.3980(6) 0.7874(8) 0.057(3) Uani 1 1 d . . . . .
H4 H 0.8522 0.4277 0.8513 0.068 Uiso 1 1 calc R U . . .
C5 C 0.8251(4) 0.3075(6) 0.7721(7) 0.049(2) Uani 1 1 d . . . . .
C6 C 0.8167(3) 0.2490(6) 0.8458(7) 0.049(2) Uani 1 1 d . . . . .
H6 H 0.8210 0.2731 0.9106 0.058 Uiso 1 1 calc R U . . .
C7 C 0.8025(4) 0.1600(6) 0.8209(7) 0.046(2) Uani 1 1 d . . . . .
C8 C 0.7991(3) 0.0962(5) 0.9025(7) 0.0423(19) Uani 1 1 d . . . . .
C9 C 0.8920(4) 0.1163(8) 0.6720(7) 0.053(2) Uani 1 1 d . . . . .
H9 H 0.8751 0.1485 0.6102 0.064 Uiso 1 1 calc R U . . .
C10 C 0.9415(4) 0.1019(7) 0.7019(7) 0.054(2) Uani 1 1 d . . . . .
H10 H 0.9587 0.1268 0.6630 0.065 Uiso 1 1 calc R U . . .
C11 C 0.9668(4) 0.0508(6) 0.7896(7) 0.046(2) Uani 1 1 d . . . . .
C12 C 0.9370(4) 0.0147(7) 0.8388(7) 0.054(2) Uani 1 1 d . . . . .
H12 H 0.9518 -0.0234 0.8973 0.064 Uiso 1 1 calc R U . . .
C13 C 0.8896(4) 0.0320(7) 0.8063(7) 0.048(2) Uani 1 1 d . . . . .
H13 H 0.8709 0.0046 0.8409 0.058 Uiso 1 1 calc R U . . .
C14 C 1.1007(4) 0.0863(6) 0.8434(7) 0.051(2) Uani 1 1 d . . . . .
H14 H 1.1206 0.1310 0.8266 0.062 Uiso 1 1 calc R U . . .
C15 C 1.0513(4) 0.1006(7) 0.8067(8) 0.054(2) Uani 1 1 d . . . . .
H15 H 1.0376 0.1548 0.7665 0.064 Uiso 1 1 calc R U . . .
C16 C 1.0210(4) 0.0365(6) 0.8276(6) 0.044(2) Uani 1 1 d . . . . .
C17 C 1.0438(4) -0.0423(6) 0.8856(7) 0.052(2) Uani 1 1 d . . . . .
H17 H 1.0244 -0.0898 0.8997 0.062 Uiso 1 1 calc R U . . .
C18 C 1.0933(4) -0.0512(6) 0.9215(7) 0.050(2) Uani 1 1 d . . . . .
H18 H 1.1079 -0.1046 0.9622 0.060 Uiso 1 1 calc R U . . .
C19 C 0.7563(3) -0.0161(6) 0.6375(6) 0.0424(18) Uani 1 1 d . . . . .
C20 C 0.7227(3) 0.0440(6) 0.6553(7) 0.047(2) Uani 1 1 d . . . . .
C21 C 0.7125(3) 0.1212(8) 0.5866(7) 0.0503(19) Uani 1 1 d . . . . .
C22 C 0.7374(3) 0.1040(6) 0.5177(6) 0.048(2) Uani 1 1 d . . . . .
C23 C 0.7643(4) 0.0198(6) 0.5481(7) 0.049(2) Uani 1 1 d . . . . .
C24 C 0.7766(4) -0.1100(6) 0.6893(7) 0.048(2) Uani 1 1 d . . . . .
H24A H 0.8032 -0.0977 0.7547 0.072 Uiso 1 1 calc R U . . .
H24B H 0.7894 -0.1471 0.6468 0.072 Uiso 1 1 calc R U . . .
H24C H 0.7502 -0.1455 0.6998 0.072 Uiso 1 1 calc R U . . .
C25 C 0.6978(4) 0.0259(7) 0.7274(8) 0.059(3) Uani 1 1 d . . . . .
H25A H 0.6723 -0.0227 0.6994 0.089 Uiso 1 1 calc R U . . .
H25B H 0.6825 0.0846 0.7380 0.089 Uiso 1 1 calc R U . . .
H25C H 0.7221 0.0039 0.7919 0.089 Uiso 1 1 calc R U . . .
C26 C 0.6770(5) 0.2018(8) 0.5812(12) 0.080(4) Uani 1 1 d . . . . .
H26A H 0.6639 0.1935 0.6342 0.119 Uiso 1 1 calc R U . . .
H26B H 0.6498 0.2012 0.5150 0.119 Uiso 1 1 calc R U . . .
H26C H 0.6945 0.2624 0.5908 0.119 Uiso 1 1 calc R U . . .
C27 C 0.7315(4) 0.1657(10) 0.4302(8) 0.070(3) Uani 1 1 d . . . . .
H27A H 0.7594 0.1564 0.4095 0.106 Uiso 1 1 calc R U . . .
H27B H 0.7303 0.2321 0.4491 0.106 Uiso 1 1 calc R U . . .
H27C H 0.7008 0.1494 0.3740 0.106 Uiso 1 1 calc R U . . .
C28 C 0.7949(4) -0.0259(8) 0.4988(8) 0.061(3) Uani 1 1 d . . . . .
H28A H 0.7773 -0.0806 0.4594 0.091 Uiso 1 1 calc R U . . .
H28B H 0.8261 -0.0471 0.5506 0.091 Uiso 1 1 calc R U . . .
H28C H 0.8016 0.0197 0.4541 0.091 Uiso 1 1 calc R U . . .
C29 C 0.7980(4) -0.0725(7) 1.1796(7) 0.050(2) Uani 1 1 d . . . . .
C30 C 0.7582(4) -0.0109(8) 1.1363(7) 0.057(2) Uani 1 1 d . . . . .
C31 C 0.7278(5) -0.0417(8) 1.0383(9) 0.066(3) Uani 1 1 d . . . . .
C32 C 0.7485(5) -0.1233(8) 1.0177(8) 0.070(3) Uani 1 1 d . . . . .
C33 C 0.7939(4) -0.1441(7) 1.1043(9) 0.064(3) Uani 1 1 d D . . . .
C34 C 0.8393(5) -0.0630(8) 1.2814(8) 0.071(3) Uani 1 1 d . . . . .
H34A H 0.8403 0.0020 1.3060 0.106 Uiso 1 1 calc R U . . .
H34B H 0.8707 -0.0779 1.2752 0.106 Uiso 1 1 calc R U . . .
H34C H 0.8339 -0.1070 1.3291 0.106 Uiso 1 1 calc R U . . .
C35 C 0.7484(5) 0.0770(8) 1.1880(10) 0.070(3) Uani 1 1 d . . . . .
H35A H 0.7207 0.0649 1.2086 0.106 Uiso 1 1 calc R U . . .
H35B H 0.7404 0.1306 1.1409 0.106 Uiso 1 1 calc R U . . .
H35C H 0.7778 0.0921 1.2476 0.106 Uiso 1 1 calc R U . . .
C36 C 0.6802(5) 0.0029(13) 0.9693(11) 0.098(5) Uani 1 1 d . . . . .
H36A H 0.6773 -0.0030 0.8991 0.147 Uiso 1 1 calc R U . . .
H36B H 0.6798 0.0700 0.9864 0.147 Uiso 1 1 calc R U . . .
H36C H 0.6524 -0.0295 0.9775 0.147 Uiso 1 1 calc R U . . .
C37 C 0.7337(6) -0.1829(10) 0.9236(9) 0.093(5) Uani 1 1 d . . . . .
H37A H 0.7201 -0.2432 0.9350 0.139 Uiso 1 1 calc R U . . .
H37B H 0.7627 -0.1951 0.9071 0.139 Uiso 1 1 calc R U . . .
H37C H 0.7088 -0.1492 0.8676 0.139 Uiso 1 1 calc R U . . .
C38 C 0.8249(5) -0.2264(8) 1.1165(10) 0.080(4) Uani 1 1 d D . . . .
H38A H 0.8576 -0.2135 1.1681 0.120 Uiso 1 1 calc R U . . .
H38B H 0.8281 -0.2408 1.0522 0.120 Uiso 1 1 calc R U . . .
H38C H 0.8102 -0.2806 1.1374 0.120 Uiso 1 1 calc R U . . .
C39 C 0.5733(8) 0.754(2) 0.5636(19) 0.146(9) Uani 1 1 d . . . . .
C40 C 0.9251(11) 0.634(2) 0.958(2) 0.28(2) 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
Rh1 C7 2.016(9) . ?
Rh1 N1 2.102(7) . ?
Rh1 N2 2.135(7) . ?
Rh1 C19 2.146(8) . ?
Rh1 C21 2.153(9) . ?
Rh1 C20 2.169(9) . ?
Rh1 C23 2.235(9) . ?
Rh1 C22 2.241(9) . ?
Rh2 N3 2.099(8) 2_757 ?
Rh2 C33 2.106(9) . ?
Rh2 C30 2.119(8) . ?
Rh2 C32 2.139(10) . ?
Rh2 C29 2.143(8) . ?
Rh2 C31 2.147(12) . ?
Rh2 O2 2.153(6) . ?
Rh2 O1 2.156(6) . ?
Rh2 C8 2.525(8) . ?
N1 C1 1.336(11) . ?
N1 C5 1.385(12) . ?
N2 C9 1.324(11) . ?
N2 C13 1.342(11) . ?
N3 C14 1.345(12) . ?
N3 C18 1.351(12) . ?
N3 Rh2 2.099(8) 2_757 ?
O1 C8 1.280(9) . ?
O2 C8 1.265(9) . ?
O3 S1 1.390(9) . ?
O4 S1 1.408(11) . ?
O5 S1 1.390(11) . ?
O6 S2 1.342(12) . ?
O7 S2 1.59(2) . ?
O8 S2 1.424(17) . ?
S1 C39 1.76(2) . ?
S2 C40 1.78(3) . ?
F1 C39 1.31(3) . ?
F2 C39 1.27(2) . ?
F3 C39 1.40(3) . ?
F4 C40 1.37(2) . ?
F5 C40 1.35(2) . ?
F6 C40 1.30(2) . ?
C1 C2 1.378(13) . ?
C2 C3 1.385(14) . ?
C3 C4 1.394(14) . ?
C4 C5 1.373(13) . ?
C5 C6 1.435(12) . ?
C6 C7 1.328(13) . ?
C7 C8 1.506(12) . ?
C9 C10 1.364(13) . ?
C10 C11 1.394(13) . ?
C11 C12 1.408(12) . ?
C11 C16 1.488(12) . ?
C12 C13 1.313(14) . ?
C14 C15 1.355(14) . ?
C15 C16 1.379(13) . ?
C16 C17 1.397(13) . ?
C17 C18 1.350(14) . ?
C19 C20 1.396(12) . ?
C19 C23 1.476(12) . ?
C19 C24 1.525(13) . ?
C20 C21 1.422(14) . ?
C20 C25 1.496(13) . ?
C21 C22 1.453(12) . ?
C21 C26 1.524(15) . ?
C22 C23 1.402(13) . ?
C22 C27 1.481(14) . ?
C23 C28 1.483(13) . ?
C29 C30 1.398(15) . ?
C29 C33 1.449(14) . ?
C29 C34 1.507(16) . ?
C30 C31 1.416(16) . ?
C30 C35 1.527(15) . ?
C31 C32 1.383(18) . ?
C31 C36 1.510(19) . ?
C32 C33 1.466(18) . ?
C32 C37 1.506(17) . ?
C33 C38 1.445(14) . ?

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
C7 Rh1 N1 77.9(3) . . ?
C7 Rh1 N2 88.5(3) . . ?
N1 Rh1 N2 85.6(3) . . ?
C7 Rh1 C19 114.2(3) . . ?
N1 Rh1 C19 165.5(3) . . ?
N2 Rh1 C19 102.1(3) . . ?
C7 Rh1 C21 111.0(4) . . ?
N1 Rh1 C21 104.7(4) . . ?
N2 Rh1 C21 159.4(3) . . ?
C19 Rh1 C21 64.3(4) . . ?
C7 Rh1 C20 95.3(3) . . ?
N1 Rh1 C20 137.5(3) . . ?
N2 Rh1 C20 136.6(3) . . ?
C19 Rh1 C20 37.7(3) . . ?
C21 Rh1 C20 38.4(4) . . ?
C7 Rh1 C23 153.5(3) . . ?
N1 Rh1 C23 128.4(3) . . ?
N2 Rh1 C23 96.3(3) . . ?
C19 Rh1 C23 39.3(3) . . ?
C21 Rh1 C23 63.2(4) . . ?
C20 Rh1 C23 63.6(3) . . ?
C7 Rh1 C22 149.0(4) . . ?
N1 Rh1 C22 101.6(3) . . ?
N2 Rh1 C22 122.6(3) . . ?
C19 Rh1 C22 63.9(3) . . ?
C21 Rh1 C22 38.6(3) . . ?
C20 Rh1 C22 63.8(3) . . ?
C23 Rh1 C22 36.5(4) . . ?
N3 Rh2 C33 104.1(4) 2_757 . ?
N3 Rh2 C30 125.2(3) 2_757 . ?
C33 Rh2 C30 65.4(4) . . ?
N3 Rh2 C32 140.6(4) 2_757 . ?
C33 Rh2 C32 40.4(5) . . ?
C30 Rh2 C32 64.2(4) . . ?
N3 Rh2 C29 98.0(3) 2_757 . ?
C33 Rh2 C29 39.9(4) . . ?
C30 Rh2 C29 38.3(4) . . ?
C32 Rh2 C29 66.0(4) . . ?
N3 Rh2 C31 162.9(4) 2_757 . ?
C33 Rh2 C31 65.9(4) . . ?
C30 Rh2 C31 38.8(4) . . ?
C32 Rh2 C31 37.7(5) . . ?
C29 Rh2 C31 65.3(4) . . ?
N3 Rh2 O2 83.1(3) 2_757 . ?
C33 Rh2 O2 123.1(3) . . ?
C30 Rh2 O2 149.6(3) . . ?
C32 Rh2 O2 102.3(3) . . ?
C29 Rh2 O2 162.7(3) . . ?
C31 Rh2 O2 113.9(4) . . ?
N3 Rh2 O1 86.3(3) 2_757 . ?
C33 Rh2 O1 169.2(4) . . ?
C30 Rh2 O1 106.2(3) . . ?
C32 Rh2 O1 130.7(4) . . ?
C29 Rh2 O1 136.7(3) . . ?
C31 Rh2 O1 103.3(4) . . ?
O2 Rh2 O1 60.48(19) . . ?
N3 Rh2 C8 83.5(3) 2_757 . ?
C33 Rh2 C8 152.1(4) . . ?
C30 Rh2 C8 131.7(4) . . ?
C32 Rh2 C8 120.2(4) . . ?
C29 Rh2 C8 167.1(3) . . ?
C31 Rh2 C8 111.9(4) . . ?
O2 Rh2 C8 30.0(2) . . ?
O1 Rh2 C8 30.4(2) . . ?
C1 N1 C5 118.1(8) . . ?
C1 N1 Rh1 127.0(6) . . ?
C5 N1 Rh1 114.7(6) . . ?
C9 N2 C13 118.0(8) . . ?
C9 N2 Rh1 120.1(6) . . ?
C13 N2 Rh1 121.8(6) . . ?
C14 N3 C18 116.4(8) . . ?
C14 N3 Rh2 123.0(6) . 2_757 ?
C18 N3 Rh2 120.5(6) . 2_757 ?
C8 O1 Rh2 90.9(5) . . ?
C8 O2 Rh2 91.5(5) . . ?
O5 S1 O3 117.0(7) . . ?
O5 S1 O4 108.2(7) . . ?
O3 S1 O4 115.1(7) . . ?
O5 S1 C39 104.7(12) . . ?
O3 S1 C39 106.9(10) . . ?
O4 S1 C39 103.6(9) . . ?
O6 S2 O8 117.5(11) . . ?
O6 S2 O7 112.8(16) . . ?
O8 S2 O7 99.7(17) . . ?
O6 S2 C40 120.9(14) . . ?
O8 S2 C40 109.9(13) . . ?
O7 S2 C40 90.8(16) . . ?
N1 C1 C2 122.9(9) . . ?
C1 C2 C3 118.9(9) . . ?
C2 C3 C4 119.5(8) . . ?
C5 C4 C3 118.8(9) . . ?
C4 C5 N1 121.8(9) . . ?
C4 C5 C6 125.9(9) . . ?
N1 C5 C6 112.3(8) . . ?
C7 C6 C5 118.1(8) . . ?
C6 C7 C8 117.5(8) . . ?
C6 C7 Rh1 116.8(7) . . ?
C8 C7 Rh1 125.6(6) . . ?
O2 C8 O1 117.0(7) . . ?
O2 C8 C7 121.0(7) . . ?
O1 C8 C7 121.9(7) . . ?
O2 C8 Rh2 58.4(4) . . ?
O1 C8 Rh2 58.6(4) . . ?
C7 C8 Rh2 175.6(7) . . ?
N2 C9 C10 122.6(9) . . ?
C9 C10 C11 119.9(9) . . ?
C10 C11 C12 114.8(9) . . ?
C10 C11 C16 122.0(7) . . ?
C12 C11 C16 123.2(8) . . ?
C13 C12 C11 122.0(9) . . ?
C12 C13 N2 122.1(8) . . ?
N3 C14 C15 123.6(8) . . ?
C14 C15 C16 120.1(9) . . ?
C15 C16 C17 116.6(9) . . ?
C15 C16 C11 121.4(8) . . ?
C17 C16 C11 122.0(8) . . ?
C18 C17 C16 120.2(9) . . ?
C17 C18 N3 123.1(9) . . ?
C20 C19 C23 107.8(8) . . ?
C20 C19 C24 127.7(8) . . ?
C23 C19 C24 124.0(8) . . ?
C20 C19 Rh1 72.0(5) . . ?
C23 C19 Rh1 73.6(5) . . ?
C24 C19 Rh1 126.5(6) . . ?
C19 C20 C21 108.5(8) . . ?
C19 C20 C25 125.9(9) . . ?
C21 C20 C25 125.4(9) . . ?
C19 C20 Rh1 70.3(5) . . ?
C21 C20 Rh1 70.2(5) . . ?
C25 C20 Rh1 129.7(7) . . ?
C20 C21 C22 108.3(8) . . ?
C20 C21 C26 124.5(9) . . ?
C22 C21 C26 126.9(10) . . ?
C20 C21 Rh1 71.4(5) . . ?
C22 C21 Rh1 74.0(5) . . ?
C26 C21 Rh1 125.4(8) . . ?
C23 C22 C21 107.4(8) . . ?
C23 C22 C27 129.3(9) . . ?
C21 C22 C27 123.2(9) . . ?
C23 C22 Rh1 71.5(5) . . ?
C21 C22 Rh1 67.4(5) . . ?
C27 C22 Rh1 128.3(7) . . ?
C22 C23 C19 107.7(8) . . ?
C22 C23 C28 126.3(9) . . ?
C19 C23 C28 126.0(9) . . ?
C22 C23 Rh1 72.0(5) . . ?
C19 C23 Rh1 67.1(5) . . ?
C28 C23 Rh1 126.7(7) . . ?
C30 C29 C33 106.5(9) . . ?
C30 C29 C34 127.2(9) . . ?
C33 C29 C34 126.2(10) . . ?
C30 C29 Rh2 69.9(5) . . ?
C33 C29 Rh2 68.7(5) . . ?
C34 C29 Rh2 122.8(7) . . ?
C29 C30 C31 110.8(10) . . ?
C29 C30 C35 124.7(9) . . ?
C31 C30 C35 124.5(11) . . ?
C29 C30 Rh2 71.8(5) . . ?
C31 C30 Rh2 71.7(6) . . ?
C35 C30 Rh2 124.0(7) . . ?
C32 C31 C30 107.8(11) . . ?
C32 C31 C36 125.4(12) . . ?
C30 C31 C36 126.8(12) . . ?
C32 C31 Rh2 70.9(7) . . ?
C30 C31 Rh2 69.5(6) . . ?
C36 C31 Rh2 127.1(8) . . ?
C31 C32 C33 108.5(10) . . ?
C31 C32 C37 130.9(13) . . ?
C33 C32 C37 120.3(12) . . ?
C31 C32 Rh2 71.5(6) . . ?
C33 C32 Rh2 68.6(5) . . ?
C37 C32 Rh2 121.5(7) . . ?
C38 C33 C29 126.9(11) . . ?
C38 C33 C32 126.3(11) . . ?
C29 C33 C32 106.4(9) . . ?
C38 C33 Rh2 128.1(8) . . ?
C29 C33 Rh2 71.4(5) . . ?
C32 C33 Rh2 71.0(5) . . ?
F2 C39 F1 111(3) . . ?
F2 C39 F3 104(2) . . ?
F1 C39 F3 110.5(17) . . ?
F2 C39 S1 113.5(15) . . ?
F1 C39 S1 113.1(15) . . ?
F3 C39 S1 104(2) . . ?
F6 C40 F5 118(3) . . ?
F6 C40 F4 115(3) . . ?
F5 C40 F4 113(3) . . ?
F6 C40 S2 100.1(19) . . ?
F5 C40 S2 102.5(19) . . ?
F4 C40 S2 104.8(19) . . ?

_refine_diff_density_max         0.932
_refine_diff_density_min         -0.693
_refine_diff_density_rms         0.123

_shelxl_version_number           2013-2

####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1436258'
_audit_update_record             
;
2016-03-07 deposited with the CCDC.
2016-03-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C92 H96 Cl8 Ir4 N4 O8'
_chemical_formula_weight         2438.12

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'
Ir Ir -1.4442 7.9887 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           69
_space_group_name_H-M_alt        'F m m m'
_space_group_name_Hall           '-F 2 2'

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

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

_cell_length_a                   10.1570(16)
_cell_length_b                   25.995(4)
_cell_length_c                   53.545(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     14137(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    6969
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      27.04

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.146
_exptl_crystal_F_000             4736
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    3.941
_shelx_estimated_absorpt_T_min   0.492
_shelx_estimated_absorpt_T_max   0.743
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.374
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25216
_diffrn_reflns_av_unetI/netI     0.0532
_diffrn_reflns_av_R_equivalents  0.0665
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -68
_diffrn_reflns_limit_l_max       68
_diffrn_reflns_theta_min         0.761
_diffrn_reflns_theta_max         27.312
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4334
_reflns_number_gt                3301
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 The asymmetric unit was totally disordered so that the 
 occupation of most atoms was 0.5. One benzene ring was 
 disordered and it was divided into two parts (67:33). 4 ISOR 
 and 1 DFIX were used so that there were 25 restraints in the 
 data. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
; 
 w=1/[σ²(Fo²)+(0.1053P)²+11.9652P] 
 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_number_reflns         4334
_refine_ls_number_parameters     219
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0517
_refine_ls_wR_factor_ref         0.1612
_refine_ls_wR_factor_gt          0.1544
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.558 -0.074 -0.002 6207.6 980.5
2 0.000 0.210 0.000 38.5 -6.0
3 0.000 0.790 0.000 38.5 -5.8
4 0.000 0.290 0.500 38.5 -5.8
5 0.000 0.710 0.500 38.5 -6.0
6 0.500 0.290 0.000 38.5 -5.8
7 0.500 0.710 0.000 38.5 -6.0
8 0.500 0.210 0.500 38.5 -6.0
9 0.500 0.790 0.500 38.5 -5.8
_platon_squeeze_details          
; 
 In asymmetric unit of this data, there were disordered 
 solvent molcules (half of a dichloromethane molecule) which 
 could not be restrained properly. Therefore, SQUEEZE 
 algorithm was used to omit it. 
;

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
Ir1 Ir 0.5000 0.86673(2) 0.38301(2) 0.03422(15) Uani 1 2 d S T P . .
N1 N 0.5000 0.9463(3) 0.38423(11) 0.0302(14) Uani 1 2 d S T P A .
O1 O 0.3541(9) 0.8705(3) 0.35769(15) 0.0305(18) Uani 0.5 1 d . . P A -1
O2 O 0.1355(11) 0.8676(3) 0.35351(19) 0.047(2) Uani 0.5 1 d . . P A -1
C1 C 0.3516(12) 0.8616(4) 0.40586(19) 0.020(2) Uani 0.5 1 d . . P A -1
C2 C 0.2286(13) 0.8621(5) 0.3940(2) 0.028(3) Uani 0.5 1 d . . P A -1
C3 C 0.1177(12) 0.8571(5) 0.4081(2) 0.035(3) Uani 0.5 1 d . . P A -1
H3 H 0.0349 0.8563 0.3998 0.042 Uiso 0.5 1 calc R U P A -1
C4 C 0.1202(13) 0.8533(5) 0.4333(2) 0.040(3) Uani 0.5 1 d . . P A -1
H4 H 0.0404 0.8485 0.4422 0.048 Uiso 0.5 1 calc R U P A -1
C5 C 0.2366(12) 0.8564(5) 0.4460(2) 0.035(3) Uani 0.5 1 d . . P A -1
C6 C 0.3512(11) 0.8610(4) 0.4322(2) 0.033(3) Uani 0.5 1 d . . P A -1
H6 H 0.4328 0.8638 0.4408 0.040 Uiso 0.5 1 calc R U P A -1
C8 C 0.2357(11) 0.8543(5) 0.4741(2) 0.035(3) Uani 0.5 1 d D . P . .
C7 C 0.299(2) 0.8923(9) 0.4877(4) 0.064(7) Uani 0.336(11) 1 d D U P A 2
H7 H 0.3436 0.9190 0.4791 0.076 Uiso 0.336(11) 1 calc R U P A 2
C9 C 0.1670(16) 0.8180(6) 0.4876(3) 0.035(4) Uani 0.336(11) 1 d . U P A 2
H9 H 0.1185 0.7923 0.4790 0.042 Uiso 0.336(11) 1 calc R U P A 2
C7' C 0.156(3) 0.8859(13) 0.4866(6) 0.029(8) Uani 0.164(11) 1 d . U P A 3
H7' H 0.0994 0.9085 0.4778 0.035 Uiso 0.164(11) 1 calc R U P A 3
C9' C 0.315(3) 0.8230(14) 0.4880(6) 0.036(9) Uani 0.164(11) 1 d . U P A 3
H9' H 0.3734 0.8002 0.4796 0.043 Uiso 0.164(11) 1 calc R U P A 3
C10 C 0.2346(14) 0.8673(5) 0.3665(2) 0.032(3) Uani 0.5 1 d . . P . .
C11 C 0.5000 0.9735(3) 0.40572(15) 0.0311(17) Uani 1 2 d S T P . .
H11 H 0.5000 0.9557 0.4212 0.037 Uiso 1 2 calc R U P A .
C12 C 0.5000 0.9735(4) 0.36294(17) 0.052(3) Uani 1 2 d S T P . .
H12 H 0.5000 0.9558 0.3474 0.062 Uiso 1 2 calc R U P A .
C13 C 0.6267(7) 0.8036(2) 0.39788(13) 0.061(4) Uani 0.5 1 d G . P A -4
C14 C 0.6068(7) 0.7943(3) 0.37224(13) 0.070(5) Uani 0.5 1 d G . P A -4
C15 C 0.6695(7) 0.8339(3) 0.35875(12) 0.064(5) Uani 0.5 1 d G . P A -4
C16 C 0.7282(6) 0.8676(3) 0.37607(14) 0.051(5) Uani 0.5 1 d G . P A -4
C17 C 0.7018(6) 0.8489(2) 0.40025(13) 0.048(4) Uani 0.5 1 d G . P A -4
C18 C 0.5769(10) 0.7710(3) 0.41893(18) 0.079(6) Uani 0.5 1 d G . P A -4
H18A H 0.6045 0.7860 0.4349 0.119 Uiso 0.5 1 calc R U P A -4
H18B H 0.6130 0.7362 0.4174 0.119 Uiso 0.5 1 calc R U P A -4
H18C H 0.4805 0.7695 0.4183 0.119 Uiso 0.5 1 calc R U P A -4
C19 C 0.5320(11) 0.7501(4) 0.3612(2) 0.102(9) Uani 0.5 1 d G . P A -4
H19A H 0.5330 0.7527 0.3430 0.153 Uiso 0.5 1 calc R U P A -4
H19B H 0.4408 0.7510 0.3672 0.153 Uiso 0.5 1 calc R U P A -4
H19C H 0.5732 0.7177 0.3663 0.153 Uiso 0.5 1 calc R U P A -4
C20 C 0.6731(11) 0.8391(5) 0.33091(17) 0.095(7) Uani 0.5 1 d G . P A -4
H20A H 0.6247 0.8106 0.3233 0.143 Uiso 0.5 1 calc R U P A -4
H20B H 0.7647 0.8385 0.3252 0.143 Uiso 0.5 1 calc R U P A -4
H20C H 0.6323 0.8718 0.3260 0.143 Uiso 0.5 1 calc R U P A -4
C21 C 0.8052(9) 0.9151(4) 0.3699(2) 0.075(6) Uani 0.5 1 d G . P A -4
H21A H 0.8189 0.9315 0.3536 0.113 Uiso 0.5 1 calc R U P A -4
H21B H 0.8881 0.9150 0.3792 0.113 Uiso 0.5 1 calc R U P A -4
H21C H 0.7383 0.9341 0.3793 0.113 Uiso 0.5 1 calc R U P A -4
C22 C 0.7457(10) 0.8730(3) 0.42426(19) 0.051(4) Uani 0.5 1 d G . P A -4
H22A H 0.7142 0.8523 0.4383 0.076 Uiso 0.5 1 calc R U P A -4
H22B H 0.7097 0.9078 0.4255 0.076 Uiso 0.5 1 calc R U P A -4
H22C H 0.8421 0.8745 0.4246 0.076 Uiso 0.5 1 calc R U P A -4


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 C1 1.946(13) . ?
Ir1 O1 2.011(9) . ?
Ir1 N1 2.069(7) . ?
Ir1 C13 2.233(6) . ?
Ir1 C14 2.248(7) . ?
Ir1 C17 2.295(6) . ?
Ir1 C15 2.319(7) . ?
Ir1 C16 2.348(6) . ?
N1 C12 1.342(11) . ?
N1 C11 1.351(10) . ?
O1 C10 1.304(17) . ?
O2 C10 1.223(16) . ?
C1 C2 1.401(16) . ?
C1 C6 1.411(16) . ?
C2 C3 1.361(18) . ?
C2 C10 1.481(18) . ?
C3 C4 1.355(17) . ?
C4 C5 1.366(18) . ?
C5 C6 1.384(17) . ?
C5 C8 1.506(16) . ?
C8 C7' 1.33(3) . ?
C8 C9' 1.37(3) . ?
C8 C9 1.38(2) . ?
C8 C7 1.384(17) . ?
C7 C7 1.32(4) 18_556 ?
C9 C9 1.33(3) 18_556 ?
C7' C7' 1.43(7) 18_556 ?
C9' C9' 1.28(7) 18_556 ?
C11 C11 1.379(16) 2_675 ?
C12 C12 1.376(18) 2_675 ?
C13 C14 1.409(4) . ?
C13 C17 1.409(4) . ?
C13 C18 1.498(4) . ?
C14 C15 1.409(4) . ?
C14 C19 1.498(4) . ?
C15 C10 1.370(17) 20_655 ?
C15 C16 1.409(4) . ?
C15 C20 1.498(4) . ?
C16 C10 0.636(13) 20_655 ?
C16 C17 1.409(4) . ?
C16 C21 1.498(4) . ?
C17 C22 1.498(4) . ?
C17 C10 1.978(14) 20_655 ?
C21 C10 1.318(18) 20_655 ?

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
C1 Ir1 O1 81.7(4) . . ?
C1 Ir1 N1 92.8(3) . . ?
O1 Ir1 N1 88.4(2) . . ?
N1 Ir1 C13 136.4(2) . . ?
N1 Ir1 C14 147.7(2) . . ?
C13 Ir1 C14 36.64(13) . . ?
N1 Ir1 C17 100.90(17) . . ?
C13 Ir1 C17 36.23(12) . . ?
C14 Ir1 C17 60.22(19) . . ?
N1 Ir1 C15 112.7(2) . . ?
C13 Ir1 C15 60.1(2) . . ?
C14 Ir1 C15 35.89(13) . . ?
C17 Ir1 C15 59.21(19) . . ?
N1 Ir1 C16 89.73(18) . . ?
C13 Ir1 C16 59.64(19) . . ?
C14 Ir1 C16 59.43(19) . . ?
C17 Ir1 C16 35.31(11) . . ?
C15 Ir1 C16 35.13(12) . . ?
C12 N1 C11 116.5(8) . . ?
C12 N1 Ir1 120.1(6) . . ?
C11 N1 Ir1 123.4(5) . . ?
C10 O1 Ir1 116.0(7) . . ?
C2 C1 C6 116.8(12) . . ?
C2 C1 Ir1 113.9(9) . . ?
C6 C1 Ir1 129.1(9) . . ?
C3 C2 C1 119.1(12) . . ?
C3 C2 C10 126.4(11) . . ?
C1 C2 C10 114.5(11) . . ?
C4 C3 C2 122.8(12) . . ?
C3 C4 C5 120.6(12) . . ?
C4 C5 C6 117.8(11) . . ?
C4 C5 C8 119.4(10) . . ?
C6 C5 C8 122.8(11) . . ?
C5 C6 C1 122.5(11) . . ?
C7' C8 C9' 117(2) . . ?
C9 C8 C7 116.6(15) . . ?
C7 C7 C8 121.7(12) 18_556 . ?
C9 C9 C8 121.6(8) 18_556 . ?
C8 C7' C7' 120.2(15) . 18_556 ?
C9' C9' C8 122.9(16) 18_556 . ?
O2 C10 O1 124.0(13) . . ?
O2 C10 C2 122.2(12) . . ?
O1 C10 C2 113.8(10) . . ?
N1 C11 C11 121.6(4) . 2_675 ?
N1 C12 C12 121.9(5) . 2_675 ?
C14 C13 C17 108.0 . . ?
C14 C13 C18 126.0 . . ?
C17 C13 C18 126.0 . . ?
C14 C13 Ir1 72.3(2) . . ?
C17 C13 Ir1 74.3(2) . . ?
C18 C13 Ir1 119.3(2) . . ?
C13 C14 C15 108.0 . . ?
C13 C14 C19 126.0 . . ?
C15 C14 C19 126.0 . . ?
C13 C14 Ir1 71.1(2) . . ?
C15 C14 Ir1 74.8(2) . . ?
C19 C14 Ir1 119.9(2) . . ?
C10 C15 C16 26.4(6) 20_655 . ?
C10 C15 C14 129.0(7) 20_655 . ?
C16 C15 C14 108.0 . . ?
C10 C15 C20 103.1(6) 20_655 . ?
C16 C15 C20 126.0 . . ?
C14 C15 C20 126.0 . . ?
C10 C15 Ir1 97.1(6) 20_655 . ?
C16 C15 Ir1 73.5(2) . . ?
C14 C15 Ir1 69.3(2) . . ?
C20 C15 Ir1 122.82(19) . . ?
C10 C16 C15 73.4(16) 20_655 . ?
C10 C16 C17 148.1(17) 20_655 . ?
C15 C16 C17 108.0 . . ?
C10 C16 C21 61.4(16) 20_655 . ?
C15 C16 C21 126.0 . . ?
C17 C16 C21 126.0 . . ?
C10 C16 Ir1 135.5(17) 20_655 . ?
C15 C16 Ir1 71.3(2) . . ?
C17 C16 Ir1 70.3(2) . . ?
C21 C16 Ir1 124.0(2) . . ?
C16 C17 C13 108.0 . . ?
C16 C17 C22 126.0 . . ?
C13 C17 C22 126.0 . . ?
C16 C17 C10 9.8(5) . 20_655 ?
C13 C17 C10 107.3(5) . 20_655 ?
C22 C17 C10 125.9(5) . 20_655 ?
C16 C17 Ir1 74.4(2) . . ?
C13 C17 Ir1 69.5(2) . . ?
C22 C17 Ir1 121.8(2) . . ?
C10 C17 Ir1 82.8(5) 20_655 . ?
C10 C21 C16 25.1(6) 20_655 . ?

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
C6 C1 C2 C3 -6.1(15) . . . . ?
Ir1 C1 C2 C3 178.0(9) . . . . ?
C6 C1 C2 C10 174.9(11) . . . . ?
Ir1 C1 C2 C10 -1.0(12) . . . . ?
C1 C2 C3 C4 2.2(18) . . . . ?
C10 C2 C3 C4 -178.9(13) . . . . ?
C2 C3 C4 C5 3(2) . . . . ?
C3 C4 C5 C6 -3.1(19) . . . . ?
C3 C4 C5 C8 177.4(12) . . . . ?
C4 C5 C6 C1 -1.2(18) . . . . ?
C8 C5 C6 C1 178.3(11) . . . . ?
C2 C1 C6 C5 5.7(16) . . . . ?
Ir1 C1 C6 C5 -179.2(9) . . . . ?
C4 C5 C8 C7' -52(2) . . . . ?
C6 C5 C8 C7' 129(2) . . . . ?
C4 C5 C8 C9' 131(2) . . . . ?
C6 C5 C8 C9' -49(3) . . . . ?
C4 C5 C8 C9 47.8(19) . . . . ?
C6 C5 C8 C9 -131.6(15) . . . . ?
C4 C5 C8 C7 -127.6(17) . . . . ?
C6 C5 C8 C7 53(2) . . . . ?
C7' C8 C7 C7 68.6(18) . . . 18_556 ?
C9' C8 C7 C7 -55.9(17) . . . 18_556 ?
C9 C8 C7 C7 3.2(18) . . . 18_556 ?
C5 C8 C7 C7 179.0(7) . . . 18_556 ?
C7' C8 C9 C9 -59.7(17) . . . 18_556 ?
C9' C8 C9 C9 64.5(18) . . . 18_556 ?
C7 C8 C9 C9 -3.2(18) . . . 18_556 ?
C5 C8 C9 C9 -178.8(8) . . . 18_556 ?
C9' C8 C7' C7' 0(3) . . . 18_556 ?
C9 C8 C7' C7' 58.3(12) . . . 18_556 ?
C7 C8 C7' C7' -66.4(15) . . . 18_556 ?
C5 C8 C7' C7' -178.0(7) . . . 18_556 ?
C7' C8 C9' C9' 0(3) . . . 18_556 ?
C9 C8 C9' C9' -66.3(13) . . . 18_556 ?
C7 C8 C9' C9' 57.1(15) . . . 18_556 ?
C5 C8 C9' C9' 177.9(8) . . . 18_556 ?
Ir1 O1 C10 O2 -178.0(10) . . . . ?
Ir1 O1 C10 C2 0.8(14) . . . . ?
C3 C2 C10 O2 0(2) . . . . ?
C1 C2 C10 O2 179.0(11) . . . . ?
C3 C2 C10 O1 -178.8(12) . . . . ?
C1 C2 C10 O1 0.1(15) . . . . ?
C12 N1 C11 C11 0.000(3) . . . 2_675 ?
Ir1 N1 C11 C11 180.000(3) . . . 2_675 ?
C11 N1 C12 C12 0.000(6) . . . 2_675 ?
Ir1 N1 C12 C12 180.000(3) . . . 2_675 ?
C17 C13 C14 C15 0.0 . . . . ?
C18 C13 C14 C15 180.0 . . . . ?
Ir1 C13 C14 C15 66.2(2) . . . . ?
C17 C13 C14 C19 -180.0 . . . . ?
C18 C13 C14 C19 0.0 . . . . ?
Ir1 C13 C14 C19 -113.7(2) . . . . ?
C17 C13 C14 Ir1 -66.3(2) . . . . ?
C18 C13 C14 Ir1 113.7(2) . . . . ?
C13 C14 C15 C10 18.4(9) . . . 20_655 ?
C19 C14 C15 C10 -161.6(9) . . . 20_655 ?
Ir1 C14 C15 C10 82.2(9) . . . 20_655 ?
C13 C14 C15 C16 0.0 . . . . ?
C19 C14 C15 C16 180.0 . . . . ?
Ir1 C14 C15 C16 63.8(2) . . . . ?
C13 C14 C15 C20 180.0 . . . . ?
C19 C14 C15 C20 0.0 . . . . ?
Ir1 C14 C15 C20 -116.2(2) . . . . ?
C13 C14 C15 Ir1 -63.8(2) . . . . ?
C19 C14 C15 Ir1 116.2(2) . . . . ?
C14 C15 C16 C10 146.5(17) . . . 20_655 ?
C20 C15 C16 C10 -33.5(17) . . . 20_655 ?
Ir1 C15 C16 C10 -152.4(17) . . . 20_655 ?
C10 C15 C16 C17 -146.5(17) 20_655 . . . ?
C14 C15 C16 C17 0.0 . . . . ?
C20 C15 C16 C17 180.0 . . . . ?
Ir1 C15 C16 C17 61.1(2) . . . . ?
C10 C15 C16 C21 33.5(17) 20_655 . . . ?
C14 C15 C16 C21 180.0 . . . . ?
C20 C15 C16 C21 0.0 . . . . ?
Ir1 C15 C16 C21 -118.9(2) . . . . ?
C10 C15 C16 Ir1 152.4(17) 20_655 . . . ?
C14 C15 C16 Ir1 -61.1(2) . . . . ?
C20 C15 C16 Ir1 118.9(2) . . . . ?
C10 C16 C17 C13 -87(3) 20_655 . . . ?
C15 C16 C17 C13 0.0 . . . . ?
C21 C16 C17 C13 180.0 . . . . ?
Ir1 C16 C17 C13 61.7(2) . . . . ?
C10 C16 C17 C22 93(3) 20_655 . . . ?
C15 C16 C17 C22 180.0 . . . . ?
C21 C16 C17 C22 0.0 . . . . ?
Ir1 C16 C17 C22 -118.3(2) . . . . ?
C15 C16 C17 C10 87(3) . . . 20_655 ?
C21 C16 C17 C10 -93(3) . . . 20_655 ?
Ir1 C16 C17 C10 149(3) . . . 20_655 ?
C10 C16 C17 Ir1 -149(3) 20_655 . . . ?
C15 C16 C17 Ir1 -61.7(2) . . . . ?
C21 C16 C17 Ir1 118.3(2) . . . . ?
C14 C13 C17 C16 0.0 . . . . ?
C18 C13 C17 C16 180.0 . . . . ?
Ir1 C13 C17 C16 -64.9(2) . . . . ?
C14 C13 C17 C22 180.0 . . . . ?
C18 C13 C17 C22 0.0 . . . . ?
Ir1 C13 C17 C22 115.1(2) . . . . ?
C14 C13 C17 C10 -10.3(5) . . . 20_655 ?
C18 C13 C17 C10 169.7(5) . . . 20_655 ?
Ir1 C13 C17 C10 -75.2(5) . . . 20_655 ?
C14 C13 C17 Ir1 64.9(2) . . . . ?
C18 C13 C17 Ir1 -115.1(2) . . . . ?
C15 C16 C21 C10 -37.0(19) . . . 20_655 ?
C17 C16 C21 C10 143.0(19) . . . 20_655 ?
Ir1 C16 C21 C10 -127.7(19) . . . 20_655 ?

_refine_diff_density_max         1.807
_refine_diff_density_min         -1.951
_refine_diff_density_rms         0.178

_shelxl_version_number           2013-2

####################################################################### 
# 
# 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_1bs
_database_code_depnum_ccdc_archive 'CCDC 1437166'
_audit_update_record             
;
2016-02-04 deposited with the CCDC.
2016-03-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C80 H108 F12 Ir4 N8 O16 S4'
_chemical_formula_weight         2562.78

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'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.728(15)
_cell_length_b                   14.785(16)
_cell_length_c                   15.17(3)
_cell_angle_alpha                117.078(17)
_cell_angle_beta                 91.549(16)
_cell_angle_gamma                117.800(12)
_cell_volume                     2479(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4708
_cell_measurement_theta_min      2.60
_cell_measurement_theta_max      27.36

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.717
_exptl_crystal_F_000             1252
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    5.519
_shelx_estimated_absorpt_T_min   0.390
_shelx_estimated_absorpt_T_max   0.582
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.481
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11753
_diffrn_reflns_av_unetI/netI     0.0747
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.673
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measured_fraction_theta_full 0.935
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_Laue_measured_fraction_full 0.935
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_point_group_measured_fraction_full 0.935
_reflns_number_total             8403
_reflns_number_gt                5567
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 In asymmetric unit of this data, C34, C39 and C40 were
 refined isotropicaly and other non-hydrogen atoms were
 refined anisotropically. 14 DFIX and 8 ISOR instructions
 were used to restrain the structure so that there were 62
 restraints in the data.  
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
; 
 w=1/[σ²(Fo²)+(0.1963P)²] 
 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_number_reflns         8403
_refine_ls_number_parameters     556
_refine_ls_number_restraints     62
_refine_ls_R_factor_all          0.1091
_refine_ls_R_factor_gt           0.0804
_refine_ls_wR_factor_ref         0.2633
_refine_ls_wR_factor_gt          0.2282
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_restrained_S_all      0.993
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 0.000 0.000 367.2 27.1
_platon_squeeze_details          
; 
;

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
Ir1 Ir 0.40043(4) 0.76707(6) 0.17457(4) 0.0462(2) Uani 1 1 d . . . . .
Ir2 Ir 0.60568(4) 0.76307(5) 0.42449(4) 0.0431(2) Uani 1 1 d . . . . .
N1 N 0.6951(9) 0.8835(13) 0.3766(10) 0.052(3) Uani 1 1 d . . . . .
N2 N 0.4017(9) 0.9134(11) 0.2945(8) 0.042(3) Uani 1 1 d . . . . .
N3 N 0.3992(9) 1.0946(10) 0.4584(8) 0.039(3) Uani 1 1 d . . . . .
N4 N 0.1176(13) 0.513(2) 0.3211(18) 0.099(6) Uani 1 1 d D . . . .
H4 H 0.1963 0.5637 0.3418 0.118 Uiso 1 1 calc R U . . .
O1 O 0.3165(7) 0.6774(10) 0.2471(8) 0.055(3) Uani 1 1 d . . . . .
O2 O 0.3342(8) 0.6365(11) 0.3641(8) 0.062(3) Uani 1 1 d . . . . .
O3 O 0.753(3) 0.190(2) 0.214(3) 0.211(14) Uani 1 1 d . . . . .
O4 O 0.8453(18) 0.356(2) 0.3565(17) 0.162(9) Uani 1 1 d . . . . .
O5 O 0.6806(19) 0.235(3) 0.361(2) 0.193(12) Uani 1 1 d D . . . .
O6 O 0.0591(17) 0.9065(19) 0.3529(12) 0.163(9) Uani 1 1 d D . . . .
O7 O -0.1033(16) 0.718(3) 0.2341(18) 0.219(14) Uani 1 1 d . U . . .
O8 O 0.065(2) 0.746(3) 0.211(3) 0.195(11) Uani 1 1 d . . . . .
S1 S 0.7395(6) 0.2650(8) 0.2984(6) 0.108(2) Uani 1 1 d D . . . .
S2 S 0.0050(5) 0.8021(8) 0.2533(6) 0.123(3) Uani 1 1 d D . . . .
F1 F 0.698(2) 0.428(2) 0.342(2) 0.207(11) Uani 1 1 d . . . . .
F2 F 0.757(2) 0.386(2) 0.2142(17) 0.178(9) Uani 1 1 d D . . . .
F3 F 0.606(3) 0.268(4) 0.201(3) 0.36(3) Uani 1 1 d . . . . .
F4 F -0.0582(19) 0.7597(19) 0.0704(14) 0.218(11) Uani 1 1 d D U . . .
F5 F -0.033(3) 0.920(3) 0.197(2) 0.285(14) Uani 1 1 d D U . . .
F6 F 0.102(2) 0.908(3) 0.176(2) 0.331(19) Uani 1 1 d D U . . .
C1 C 0.8029(12) 0.9549(16) 0.4101(13) 0.061(4) Uani 1 1 d . . . . .
H1 H 0.8416 0.9543 0.4591 0.073 Uiso 1 1 calc R U . . .
C2 C 0.8557(13) 1.0259(19) 0.3756(16) 0.076(6) Uani 1 1 d . . . . .
H2 H 0.9306 1.0715 0.3976 0.091 Uiso 1 1 calc R U . . .
C3 C 0.7998(13) 1.0322(18) 0.3072(15) 0.070(5) Uani 1 1 d . . . . .
H3 H 0.8356 1.0836 0.2837 0.084 Uiso 1 1 calc R U . . .
C4 C 0.6888(12) 0.9601(18) 0.2742(14) 0.066(5) Uani 1 1 d . . . . .
H4A H 0.6487 0.9648 0.2298 0.079 Uiso 1 1 calc R U . . .
C5 C 0.6367(11) 0.8806(14) 0.3070(11) 0.045(3) Uani 1 1 d . . . . .
C6 C 0.5208(11) 0.8028(12) 0.2787(10) 0.037(3) Uani 1 1 d . . . . .
C7 C 0.4921(11) 0.7450(14) 0.3311(11) 0.040(3) Uani 1 1 d . . . . .
C8 C 0.3755(11) 0.6777(13) 0.3128(11) 0.043(3) Uani 1 1 d . . . . .
C9 C 0.3113(13) 0.8916(17) 0.3164(13) 0.062(5) Uani 1 1 d . . . . .
H9 H 0.2499 0.8142 0.2788 0.074 Uiso 1 1 calc R U . . .
C10 C 0.3083(12) 0.9841(15) 0.3954(13) 0.049(4) Uani 1 1 d . . . . .
H10 H 0.2425 0.9710 0.4062 0.059 Uiso 1 1 calc R U . . .
C11 C 0.4843(13) 1.1125(16) 0.4340(12) 0.054(4) Uani 1 1 d . . . . .
H11 H 0.5462 1.1893 0.4727 0.065 Uiso 1 1 calc R U . . .
C12 C 0.4893(12) 1.0238(14) 0.3533(12) 0.047(4) Uani 1 1 d . . . . .
H12 H 0.5545 1.0405 0.3392 0.056 Uiso 1 1 calc R U . . .
C13 C 0.3421(14) 0.6100(15) 0.0284(11) 0.054(4) Uani 1 1 d . . . . .
C14 C 0.2676(13) 0.6386(11) 0.0236(12) 0.060(5) Uani 1 1 d D . . . .
C15 C 0.3198(15) 0.7502(15) 0.0392(12) 0.079(6) Uani 1 1 d D . . . .
C16 C 0.434(2) 0.793(2) 0.0460(18) 0.091(7) Uani 1 1 d . . . . .
C17 C 0.4478(16) 0.707(2) 0.0401(12) 0.077(6) Uani 1 1 d . . . . .
C18 C 0.3126(19) 0.4980(19) 0.0101(17) 0.085(6) Uani 1 1 d . . . . .
H18A H 0.2825 0.4874 0.0625 0.127 Uiso 1 1 calc R U . . .
H18B H 0.3748 0.4923 0.0121 0.127 Uiso 1 1 calc R U . . .
H18C H 0.2599 0.4364 -0.0570 0.127 Uiso 1 1 calc R U . . .
C19 C 0.1497(15) 0.567(2) 0.0140(16) 0.106(9) Uani 1 1 d . . . . .
H19A H 0.1227 0.6193 0.0365 0.159 Uiso 1 1 calc R U . . .
H19B H 0.1416 0.5334 0.0565 0.159 Uiso 1 1 calc R U . . .
H19C H 0.1099 0.5034 -0.0572 0.159 Uiso 1 1 calc R U . . .
C20 C 0.286(2) 0.840(2) 0.0554(17) 0.104(8) Uani 1 1 d D . . . .
H20A H 0.2089 0.7970 0.0295 0.156 Uiso 1 1 calc R U . . .
H20B H 0.3180 0.8790 0.0187 0.156 Uiso 1 1 calc R U . . .
H20C H 0.3097 0.8991 0.1282 0.156 Uiso 1 1 calc R U . . .
C21 C 0.513(2) 0.914(3) 0.054(2) 0.156(16) Uani 1 1 d . . . . .
H21A H 0.5860 0.9385 0.0793 0.234 Uiso 1 1 calc R U . . .
H21B H 0.5007 0.9747 0.1000 0.234 Uiso 1 1 calc R U . . .
H21C H 0.5011 0.9029 -0.0141 0.234 Uiso 1 1 calc R U . . .
C22 C 0.5444(17) 0.700(2) 0.0315(17) 0.098(8) Uani 1 1 d . . . . .
H22A H 0.5386 0.6553 -0.0405 0.147 Uiso 1 1 calc R U . . .
H22B H 0.5494 0.6597 0.0647 0.147 Uiso 1 1 calc R U . . .
H22C H 0.6077 0.7796 0.0648 0.147 Uiso 1 1 calc R U . . .
C23 C 0.6582(16) 0.7069(14) 0.5185(13) 0.061(5) Uani 1 1 d . . . . .
C24 C 0.5417(14) 0.6299(16) 0.4674(13) 0.058(4) Uani 1 1 d . . . . .
C25 C 0.5304(12) 0.5676(17) 0.3605(14) 0.058(4) Uani 1 1 d . . . . .
C26 C 0.6364(12) 0.6255(15) 0.3496(12) 0.048(4) Uani 1 1 d . . . . .
C27 C 0.7150(13) 0.7007(15) 0.4497(13) 0.059(4) Uani 1 1 d . . . . .
C28 C 0.7080(18) 0.7819(18) 0.6338(13) 0.085(7) Uani 1 1 d . . . . .
H28A H 0.7181 0.7358 0.6571 0.127 Uiso 1 1 calc R U . . .
H28B H 0.6615 0.8057 0.6664 0.127 Uiso 1 1 calc R U . . .
H28C H 0.7765 0.8524 0.6520 0.127 Uiso 1 1 calc R U . . .
C29 C 0.4564(17) 0.600(2) 0.5168(18) 0.082(6) Uani 1 1 d . . . . .
H29A H 0.3873 0.5541 0.4666 0.124 Uiso 1 1 calc R U . . .
H29B H 0.4663 0.6723 0.5734 0.124 Uiso 1 1 calc R U . . .
H29C H 0.4599 0.5524 0.5425 0.124 Uiso 1 1 calc R U . . .
C30 C 0.4334(15) 0.4776(16) 0.2813(16) 0.073(5) Uani 1 1 d . . . . .
H30A H 0.3764 0.4873 0.3036 0.110 Uiso 1 1 calc R U . . .
H30B H 0.4184 0.4002 0.2648 0.110 Uiso 1 1 calc R U . . .
H30C H 0.4383 0.4832 0.2208 0.110 Uiso 1 1 calc R U . . .
C31 C 0.6597(17) 0.588(2) 0.2480(16) 0.085(6) Uani 1 1 d . . . . .
H31A H 0.7221 0.6555 0.2531 0.127 Uiso 1 1 calc R U . . .
H31B H 0.5990 0.5588 0.1948 0.127 Uiso 1 1 calc R U . . .
H31C H 0.6729 0.5249 0.2308 0.127 Uiso 1 1 calc R U . . .
C32 C 0.8320(14) 0.759(2) 0.4659(19) 0.089(7) Uani 1 1 d . . . . .
H32A H 0.8674 0.8437 0.5155 0.133 Uiso 1 1 calc R U . . .
H32B H 0.8460 0.7460 0.4012 0.133 Uiso 1 1 calc R U . . .
H32C H 0.8587 0.7246 0.4917 0.133 Uiso 1 1 calc R U . . .
C33 C 0.704(4) 0.339(4) 0.266(3) 0.19(2) Uani 1 1 d D . . . .
C34 C -0.001(2) 0.847(2) 0.1664(19) 0.39(6) Uiso 1 1 d D . . . .
C35 C 0.094(3) 0.472(3) 0.387(3) 0.148(12) Uani 1 1 d . U . . .
H35A H 0.0166 0.4275 0.3726 0.178 Uiso 1 1 calc R U . . .
H35B H 0.1252 0.5411 0.4575 0.178 Uiso 1 1 calc R U . . .
C36 C 0.134(3) 0.394(3) 0.380(3) 0.163(14) Uani 1 1 d . U . . .
H36A H 0.1373 0.3536 0.3108 0.244 Uiso 1 1 calc R U . . .
H36B H 0.0850 0.3363 0.3950 0.244 Uiso 1 1 calc R U . . .
H36C H 0.2039 0.4431 0.4288 0.244 Uiso 1 1 calc R U . . .
C37 C 0.082(4) 0.424(4) 0.208(2) 0.202(19) Uani 1 1 d D U . . .
H37A H 0.1102 0.4682 0.1739 0.242 Uiso 1 1 calc R U . . .
H37B H 0.1159 0.3786 0.1977 0.242 Uiso 1 1 calc R U . . .
C38 C -0.032(5) 0.337(5) 0.153(5) 0.27(3) Uani 1 1 d . U . . .
H38A H -0.0425 0.2854 0.0814 0.407 Uiso 1 1 calc R U . . .
H38B H -0.0681 0.3786 0.1590 0.407 Uiso 1 1 calc R U . . .
H38C H -0.0625 0.2889 0.1836 0.407 Uiso 1 1 calc R U . . .
C39 C 0.080(3) 0.581(4) 0.321(3) 0.193(17) Uiso 1 1 d D . . . .
H39A H 0.0035 0.5404 0.3148 0.231 Uiso 1 1 calc R U . . .
H39B H 0.0878 0.5897 0.2619 0.231 Uiso 1 1 calc R U . . .
C40 C 0.140(3) 0.707(4) 0.422(3) 0.193(17) Uiso 1 1 d D . . . .
H40A H 0.2051 0.7212 0.4572 0.290 Uiso 1 1 calc R U . . .
H40B H 0.0952 0.7106 0.4663 0.290 Uiso 1 1 calc R U . . .
H40C H 0.1583 0.7670 0.4049 0.290 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 C6 2.032(14) . ?
Ir1 O1 2.090(10) . ?
Ir1 N2 2.090(12) . ?
Ir1 C13 2.096(15) . ?
Ir1 C17 2.107(19) . ?
Ir1 C16 2.176(19) . ?
Ir1 C15 2.194(17) . ?
Ir1 C14 2.238(14) . ?
Ir2 C7 1.996(13) . ?
Ir2 N3 2.082(11) 2_676 ?
Ir2 C26 2.101(16) . ?
Ir2 N1 2.116(13) . ?
Ir2 C24 2.158(16) . ?
Ir2 C25 2.218(19) . ?
Ir2 C23 2.222(17) . ?
Ir2 C27 2.293(17) . ?
N1 C5 1.315(19) . ?
N1 C1 1.341(19) . ?
N2 C9 1.306(19) . ?
N2 C12 1.331(19) . ?
N3 C11 1.257(18) . ?
N3 C10 1.36(2) . ?
N3 Ir2 2.083(11) 2_676 ?
N4 C35 1.36(3) . ?
N4 C39 1.36(4) . ?
N4 C37 1.485(19) . ?
N4 H4 0.9800 . ?
O1 C8 1.302(18) . ?
O2 C8 1.207(17) . ?
O3 S1 1.35(3) . ?
O4 S1 1.38(2) . ?
O5 S1 1.382(14) . ?
O6 S2 1.401(15) . ?
O7 S2 1.40(2) . ?
O8 S2 1.45(3) . ?
S1 C33 1.65(4) . ?
S2 C34 1.741(19) . ?
F1 C33 1.34(4) . ?
F2 C33 1.320(19) . ?
F3 C33 1.31(5) . ?
F4 C34 1.306(18) . ?
F5 C34 1.292(19) . ?
F6 C34 1.311(19) . ?
C1 C2 1.32(2) . ?
C1 H1 0.9300 . ?
C2 C3 1.37(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.38(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.39(2) . ?
C4 H4A 0.9300 . ?
C5 C6 1.450(19) . ?
C6 C7 1.36(2) . ?
C7 C8 1.465(19) . ?
C9 C10 1.37(2) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.36(2) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.36(2) . ?
C13 C18 1.38(3) . ?
C13 C17 1.48(3) . ?
C14 C15 1.349(16) . ?
C14 C19 1.51(3) . ?
C15 C16 1.48(3) . ?
C15 C20 1.548(17) . ?
C16 C17 1.33(3) . ?
C16 C21 1.56(3) . ?
C17 C22 1.48(3) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C27 1.35(2) . ?
C23 C24 1.46(3) . ?
C23 C28 1.50(2) . ?
C24 C25 1.41(2) . ?
C24 C29 1.47(2) . ?
C25 C30 1.39(2) . ?
C25 C26 1.45(2) . ?
C26 C27 1.43(2) . ?
C26 C31 1.49(2) . ?
C27 C32 1.47(2) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C35 C36 1.48(4) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C38 1.45(6) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 C40 1.543(19) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 Ir1 O1 77.3(4) . . ?
C6 Ir1 N2 87.6(5) . . ?
O1 Ir1 N2 84.2(5) . . ?
C6 Ir1 C13 114.6(6) . . ?
O1 Ir1 C13 95.1(6) . . ?
N2 Ir1 C13 157.1(6) . . ?
C6 Ir1 C17 99.4(7) . . ?
O1 Ir1 C17 131.0(7) . . ?
N2 Ir1 C17 144.8(7) . . ?
C13 Ir1 C17 41.2(7) . . ?
C6 Ir1 C16 119.4(8) . . ?
O1 Ir1 C16 156.7(8) . . ?
N2 Ir1 C16 111.1(9) . . ?
C13 Ir1 C16 63.8(9) . . ?
C17 Ir1 C16 36.2(9) . . ?
C6 Ir1 C15 158.8(7) . . ?
O1 Ir1 C15 122.8(6) . . ?
N2 Ir1 C15 100.2(5) . . ?
C13 Ir1 C15 61.1(6) . . ?
C17 Ir1 C15 63.1(8) . . ?
C16 Ir1 C15 39.5(8) . . ?
C6 Ir1 C14 149.6(6) . . ?
O1 Ir1 C14 94.1(5) . . ?
N2 Ir1 C14 120.8(6) . . ?
C13 Ir1 C14 36.3(6) . . ?
C17 Ir1 C14 64.3(7) . . ?
C16 Ir1 C14 63.1(8) . . ?
C15 Ir1 C14 35.4(5) . . ?
C7 Ir2 N3 85.5(5) . 2_676 ?
C7 Ir2 C26 112.7(6) . . ?
N3 Ir2 C26 160.9(5) 2_676 . ?
C7 Ir2 N1 76.6(5) . . ?
N3 Ir2 N1 85.8(5) 2_676 . ?
C26 Ir2 N1 103.4(6) . . ?
C7 Ir2 C24 112.8(7) . . ?
N3 Ir2 C24 103.5(6) 2_676 . ?
C26 Ir2 C24 65.1(6) . . ?
N1 Ir2 C24 167.0(6) . . ?
C7 Ir2 C25 95.9(6) . . ?
N3 Ir2 C25 137.7(5) 2_676 . ?
C26 Ir2 C25 39.0(6) . . ?
N1 Ir2 C25 135.7(6) . . ?
C24 Ir2 C25 37.6(6) . . ?
C7 Ir2 C23 151.8(7) . . ?
N3 Ir2 C23 99.8(5) 2_676 . ?
C26 Ir2 C23 61.5(6) . . ?
N1 Ir2 C23 131.2(6) . . ?
C24 Ir2 C23 39.0(7) . . ?
C25 Ir2 C23 61.6(6) . . ?
C7 Ir2 C27 150.2(6) . . ?
N3 Ir2 C27 124.2(5) 2_676 . ?
C26 Ir2 C27 37.7(6) . . ?
N1 Ir2 C27 103.9(6) . . ?
C24 Ir2 C27 63.4(6) . . ?
C25 Ir2 C27 62.5(6) . . ?
C23 Ir2 C27 34.8(6) . . ?
C5 N1 C1 121.4(14) . . ?
C5 N1 Ir2 114.7(10) . . ?
C1 N1 Ir2 123.9(12) . . ?
C9 N2 C12 118.8(13) . . ?
C9 N2 Ir1 116.8(11) . . ?
C12 N2 Ir1 124.3(9) . . ?
C11 N3 C10 117.1(14) . . ?
C11 N3 Ir2 120.6(11) . 2_676 ?
C10 N3 Ir2 121.6(9) . 2_676 ?
C35 N4 C39 117(3) . . ?
C35 N4 C37 119(3) . . ?
C39 N4 C37 101(3) . . ?
C35 N4 H4 106.4 . . ?
C39 N4 H4 106.4 . . ?
C37 N4 H4 106.4 . . ?
C8 O1 Ir1 115.4(8) . . ?
O3 S1 O4 100.9(18) . . ?
O3 S1 O5 126.5(17) . . ?
O4 S1 O5 110.4(16) . . ?
O3 S1 C33 108.3(18) . . ?
O4 S1 C33 99(2) . . ?
O5 S1 C33 108.2(15) . . ?
O6 S2 O7 116.9(15) . . ?
O6 S2 O8 115.2(16) . . ?
O7 S2 O8 113.0(19) . . ?
O6 S2 C34 107.2(15) . . ?
O7 S2 C34 103.7(17) . . ?
O8 S2 C34 98.1(18) . . ?
C2 C1 N1 121.9(17) . . ?
C2 C1 H1 119.0 . . ?
N1 C1 H1 119.0 . . ?
C1 C2 C3 119.8(16) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 H2 120.1 . . ?
C2 C3 C4 118.1(15) . . ?
C2 C3 H3 121.0 . . ?
C4 C3 H3 121.0 . . ?
C3 C4 C5 120.2(16) . . ?
C3 C4 H4A 119.9 . . ?
C5 C4 H4A 119.9 . . ?
N1 C5 C4 118.4(14) . . ?
N1 C5 C6 116.7(13) . . ?
C4 C5 C6 124.6(14) . . ?
C7 C6 C5 111.9(13) . . ?
C7 C6 Ir1 117.4(11) . . ?
C5 C6 Ir1 130.6(10) . . ?
C6 C7 C8 112.4(13) . . ?
C6 C7 Ir2 119.8(11) . . ?
C8 C7 Ir2 127.7(10) . . ?
O2 C8 O1 119.2(13) . . ?
O2 C8 C7 123.3(14) . . ?
O1 C8 C7 116.8(12) . . ?
N2 C9 C10 119.1(16) . . ?
N2 C9 H9 120.5 . . ?
C10 C9 H9 120.5 . . ?
N3 C10 C9 121.5(14) . . ?
N3 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
N3 C11 C12 122.7(16) . . ?
N3 C11 H11 118.7 . . ?
C12 C11 H11 118.7 . . ?
N2 C12 C11 120.5(13) . . ?
N2 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C14 C13 C18 121.3(17) . . ?
C14 C13 C17 109.2(17) . . ?
C18 C13 C17 129.0(19) . . ?
C14 C13 Ir1 77.5(9) . . ?
C18 C13 Ir1 126.0(13) . . ?
C17 C13 Ir1 69.8(10) . . ?
C15 C14 C13 107.4(15) . . ?
C15 C14 C19 125(2) . . ?
C13 C14 C19 127.7(18) . . ?
C15 C14 Ir1 70.5(9) . . ?
C13 C14 Ir1 66.1(8) . . ?
C19 C14 Ir1 124.0(13) . . ?
C14 C15 C16 109.8(17) . . ?
C14 C15 C20 134(2) . . ?
C16 C15 C20 117(2) . . ?
C14 C15 Ir1 74.1(9) . . ?
C16 C15 Ir1 69.6(10) . . ?
C20 C15 Ir1 119.6(12) . . ?
C17 C16 C15 106.6(19) . . ?
C17 C16 C21 131(3) . . ?
C15 C16 C21 122(2) . . ?
C17 C16 Ir1 69.1(11) . . ?
C15 C16 Ir1 70.9(10) . . ?
C21 C16 Ir1 126.9(17) . . ?
C16 C17 C13 107(2) . . ?
C16 C17 C22 128(2) . . ?
C13 C17 C22 125(2) . . ?
C16 C17 Ir1 74.7(14) . . ?
C13 C17 Ir1 69.0(9) . . ?
C22 C17 Ir1 127.5(13) . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C27 C23 C24 112.5(14) . . ?
C27 C23 C28 124.1(18) . . ?
C24 C23 C28 123.4(18) . . ?
C27 C23 Ir2 75.5(11) . . ?
C24 C23 Ir2 68.1(9) . . ?
C28 C23 Ir2 125.0(13) . . ?
C25 C24 C23 104.6(14) . . ?
C25 C24 C29 126.5(18) . . ?
C23 C24 C29 127.0(16) . . ?
C25 C24 Ir2 73.5(10) . . ?
C23 C24 Ir2 72.8(9) . . ?
C29 C24 Ir2 130.1(13) . . ?
C30 C25 C24 125.6(16) . . ?
C30 C25 C26 127.3(17) . . ?
C24 C25 C26 106.7(15) . . ?
C30 C25 Ir2 124.3(12) . . ?
C24 C25 Ir2 68.9(10) . . ?
C26 C25 Ir2 66.1(9) . . ?
C27 C26 C25 108.9(14) . . ?
C27 C26 C31 125.5(15) . . ?
C25 C26 C31 124.0(16) . . ?
C27 C26 Ir2 78.4(10) . . ?
C25 C26 Ir2 74.9(10) . . ?
C31 C26 Ir2 124.9(13) . . ?
C23 C27 C26 105.3(14) . . ?
C23 C27 C32 131.0(17) . . ?
C26 C27 C32 123.7(16) . . ?
C23 C27 Ir2 69.7(10) . . ?
C26 C27 Ir2 63.9(9) . . ?
C32 C27 Ir2 128.3(13) . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C26 C31 H31A 109.5 . . ?
C26 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C26 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C27 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C27 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
F3 C33 F2 100(3) . . ?
F3 C33 F1 102(3) . . ?
F2 C33 F1 104(3) . . ?
F3 C33 S1 112(4) . . ?
F2 C33 S1 119(3) . . ?
F1 C33 S1 118(2) . . ?
F5 C34 F4 108.7(18) . . ?
F5 C34 F6 108.1(19) . . ?
F4 C34 F6 112(2) . . ?
F5 C34 S2 112(2) . . ?
F4 C34 S2 115.4(19) . . ?
F6 C34 S2 100(2) . . ?
N4 C35 C36 115(3) . . ?
N4 C35 H35A 108.6 . . ?
C36 C35 H35A 108.6 . . ?
N4 C35 H35B 108.6 . . ?
C36 C35 H35B 108.6 . . ?
H35A C35 H35B 107.6 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 N4 119(4) . . ?
C38 C37 H37A 107.4 . . ?
N4 C37 H37A 107.4 . . ?
C38 C37 H37B 107.4 . . ?
N4 C37 H37B 107.4 . . ?
H37A C37 H37B 107.0 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N4 C39 C40 111(4) . . ?
N4 C39 H39A 109.3 . . ?
C40 C39 H39A 109.3 . . ?
N4 C39 H39B 109.3 . . ?
C40 C39 H39B 109.3 . . ?
H39A C39 H39B 108.0 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 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 N1 C1 C2 0(3) . . . . ?
Ir2 N1 C1 C2 177.8(15) . . . . ?
N1 C1 C2 C3 3(3) . . . . ?
C1 C2 C3 C4 -2(3) . . . . ?
C2 C3 C4 C5 -2(3) . . . . ?
C1 N1 C5 C4 -5(2) . . . . ?
Ir2 N1 C5 C4 177.6(12) . . . . ?
C1 N1 C5 C6 -178.3(14) . . . . ?
Ir2 N1 C5 C6 4.1(17) . . . . ?
C3 C4 C5 N1 6(3) . . . . ?
C3 C4 C5 C6 178.7(16) . . . . ?
N1 C5 C6 C7 0(2) . . . . ?
C4 C5 C6 C7 -172.9(16) . . . . ?
N1 C5 C6 Ir1 -178.6(11) . . . . ?
C4 C5 C6 Ir1 8(2) . . . . ?
C5 C6 C7 C8 173.0(11) . . . . ?
Ir1 C6 C7 C8 -8.1(18) . . . . ?
C5 C6 C7 Ir2 -4.8(19) . . . . ?
Ir1 C6 C7 Ir2 174.2(6) . . . . ?
Ir1 O1 C8 O2 173.9(11) . . . . ?
Ir1 O1 C8 C7 2.8(17) . . . . ?
C6 C7 C8 O2 -167.5(15) . . . . ?
Ir2 C7 C8 O2 10(2) . . . . ?
C6 C7 C8 O1 3(2) . . . . ?
Ir2 C7 C8 O1 -179.2(11) . . . . ?
C12 N2 C9 C10 3(2) . . . . ?
Ir1 N2 C9 C10 179.0(12) . . . . ?
C11 N3 C10 C9 8(2) . . . . ?
Ir2 N3 C10 C9 178.0(12) 2_676 . . . ?
N2 C9 C10 N3 -7(3) . . . . ?
C10 N3 C11 C12 -5(2) . . . . ?
Ir2 N3 C11 C12 -175.4(12) 2_676 . . . ?
C9 N2 C12 C11 -1(2) . . . . ?
Ir1 N2 C12 C11 -176.0(11) . . . . ?
N3 C11 C12 N2 2(2) . . . . ?
C18 C13 C14 C15 -176.6(16) . . . . ?
C17 C13 C14 C15 -4.5(18) . . . . ?
Ir1 C13 C14 C15 58.6(12) . . . . ?
C18 C13 C14 C19 9(3) . . . . ?
C17 C13 C14 C19 -178.7(16) . . . . ?
Ir1 C13 C14 C19 -115.5(18) . . . . ?
C18 C13 C14 Ir1 124.7(17) . . . . ?
C17 C13 C14 Ir1 -63.1(10) . . . . ?
C13 C14 C15 C16 5(2) . . . . ?
C19 C14 C15 C16 179.3(17) . . . . ?
Ir1 C14 C15 C16 60.8(13) . . . . ?
C13 C14 C15 C20 -171.9(19) . . . . ?
C19 C14 C15 C20 2(3) . . . . ?
Ir1 C14 C15 C20 -116(2) . . . . ?
C13 C14 C15 Ir1 -55.9(11) . . . . ?
C19 C14 C15 Ir1 118.5(17) . . . . ?
C14 C15 C16 C17 -3(2) . . . . ?
C20 C15 C16 C17 174.0(17) . . . . ?
Ir1 C15 C16 C17 60.2(13) . . . . ?
C14 C15 C16 C21 174.2(19) . . . . ?
C20 C15 C16 C21 -8(3) . . . . ?
Ir1 C15 C16 C21 -122(2) . . . . ?
C14 C15 C16 Ir1 -63.6(13) . . . . ?
C20 C15 C16 Ir1 113.8(15) . . . . ?
C15 C16 C17 C13 1(2) . . . . ?
C21 C16 C17 C13 -177(2) . . . . ?
Ir1 C16 C17 C13 62.0(11) . . . . ?
C15 C16 C17 C22 172.6(17) . . . . ?
C21 C16 C17 C22 -5(4) . . . . ?
Ir1 C16 C17 C22 -126(2) . . . . ?
C15 C16 C17 Ir1 -61.4(13) . . . . ?
C21 C16 C17 Ir1 121(3) . . . . ?
C14 C13 C17 C16 2.4(19) . . . . ?
C18 C13 C17 C16 173.8(19) . . . . ?
Ir1 C13 C17 C16 -65.8(14) . . . . ?
C14 C13 C17 C22 -170.0(17) . . . . ?
C18 C13 C17 C22 1(3) . . . . ?
Ir1 C13 C17 C22 121.9(17) . . . . ?
C14 C13 C17 Ir1 68.2(11) . . . . ?
C18 C13 C17 Ir1 -120.5(18) . . . . ?
C27 C23 C24 C25 4(2) . . . . ?
C28 C23 C24 C25 -174.4(17) . . . . ?
Ir2 C23 C24 C25 67.2(11) . . . . ?
C27 C23 C24 C29 169.5(18) . . . . ?
C28 C23 C24 C29 -9(3) . . . . ?
Ir2 C23 C24 C29 -127.7(19) . . . . ?
C27 C23 C24 Ir2 -62.8(14) . . . . ?
C28 C23 C24 Ir2 118.4(17) . . . . ?
C23 C24 C25 C30 175.4(17) . . . . ?
C29 C24 C25 C30 10(3) . . . . ?
Ir2 C24 C25 C30 -117.9(18) . . . . ?
C23 C24 C25 C26 -11.4(18) . . . . ?
C29 C24 C25 C26 -176.6(17) . . . . ?
Ir2 C24 C25 C26 55.3(12) . . . . ?
C23 C24 C25 Ir2 -66.7(11) . . . . ?
C29 C24 C25 Ir2 128.1(19) . . . . ?
C30 C25 C26 C27 -172.2(17) . . . . ?
C24 C25 C26 C27 14.8(19) . . . . ?
Ir2 C25 C26 C27 71.8(12) . . . . ?
C30 C25 C26 C31 -6(3) . . . . ?
C24 C25 C26 C31 -179.2(17) . . . . ?
Ir2 C25 C26 C31 -122.2(18) . . . . ?
C30 C25 C26 Ir2 116.0(18) . . . . ?
C24 C25 C26 Ir2 -57.0(12) . . . . ?
C24 C23 C27 C26 5(2) . . . . ?
C28 C23 C27 C26 -176.6(17) . . . . ?
Ir2 C23 C27 C26 -53.9(12) . . . . ?
C24 C23 C27 C32 -177.8(19) . . . . ?
C28 C23 C27 C32 1(3) . . . . ?
Ir2 C23 C27 C32 124(2) . . . . ?
C24 C23 C27 Ir2 58.5(13) . . . . ?
C28 C23 C27 Ir2 -122.7(18) . . . . ?
C25 C26 C27 C23 -12(2) . . . . ?
C31 C26 C27 C23 -177.5(19) . . . . ?
Ir2 C26 C27 C23 57.6(13) . . . . ?
C25 C26 C27 C32 170.4(17) . . . . ?
C31 C26 C27 C32 5(3) . . . . ?
Ir2 C26 C27 C32 -120.2(18) . . . . ?
C25 C26 C27 Ir2 -69.4(12) . . . . ?
C31 C26 C27 Ir2 124.8(19) . . . . ?
O3 S1 C33 F3 69(3) . . . . ?
O4 S1 C33 F3 174(3) . . . . ?
O5 S1 C33 F3 -71(4) . . . . ?
O3 S1 C33 F2 -46(4) . . . . ?
O4 S1 C33 F2 59(4) . . . . ?
O5 S1 C33 F2 174(3) . . . . ?
O3 S1 C33 F1 -173(3) . . . . ?
O4 S1 C33 F1 -68(3) . . . . ?
O5 S1 C33 F1 47(4) . . . . ?
O6 S2 C34 F5 -48(2) . . . . ?
O7 S2 C34 F5 76(3) . . . . ?
O8 S2 C34 F5 -168(2) . . . . ?
O6 S2 C34 F4 -173(2) . . . . ?
O7 S2 C34 F4 -49(3) . . . . ?
O8 S2 C34 F4 67(2) . . . . ?
O6 S2 C34 F6 66(2) . . . . ?
O7 S2 C34 F6 -170(2) . . . . ?
O8 S2 C34 F6 -53(2) . . . . ?
C39 N4 C35 C36 177(3) . . . . ?
C37 N4 C35 C36 56(4) . . . . ?
C35 N4 C37 C38 62(5) . . . . ?
C39 N4 C37 C38 -67(5) . . . . ?
C35 N4 C39 C40 71(4) . . . . ?
C37 N4 C39 C40 -158(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N4 H4 O2 0.98 1.73 2.703(19) 172.0 .
C10 H10 O6 0.93 2.38 3.24(3) 154.1 .
C11 H11 O2 0.93 2.37 3.20(2) 149.7 2_676
C35 H35A O4 0.97 2.19 3.15(4) 170.6 1_455
C35 H35B O4 0.97 2.42 3.33(4) 155.9 2_666

_refine_diff_density_max         3.876
_refine_diff_density_min         -4.140
_refine_diff_density_rms         0.356

_shelxl_version_number           2013-2

####################################################################### 
# 
# 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_3cs
_database_code_depnum_ccdc_archive 'CCDC 1456394'
_audit_update_record             
;
2016-03-07 deposited with the CCDC.
2016-03-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C92 H114 Cl8 F12 Ir4 N6 O20 S4'
_chemical_formula_weight         3032.53

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'
Ir Ir -1.4442 7.9887 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   20.973(3)
_cell_length_b                   15.042(2)
_cell_length_c                   36.067(5)
_cell_angle_alpha                90
_cell_angle_beta                 101.963(2)
_cell_angle_gamma                90
_cell_volume                     11131(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9987
_cell_measurement_theta_min      2.15
_cell_measurement_theta_max      27.47

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.810
_exptl_crystal_F_000             5936
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    5.120
_shelx_estimated_absorpt_T_min   0.656
_shelx_estimated_absorpt_T_max   0.862
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.380
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37332
_diffrn_reflns_av_unetI/netI     0.0636
_diffrn_reflns_av_R_equivalents  0.0551
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_theta_min         1.154
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             12104
_reflns_number_gt                9573
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
  
 O7 was refined isotropically because of NPD and other non- 
 hydrogen atoms were refined anisotropically. 4 ISOR and 4 
 DFIX instructions were used to restrain triflate anions so 
 that there were 28 restraints in the data. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
; 
 w=1/[σ²(Fo²)+(0.0669P)²+617.9258P] 
 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_number_reflns         12104
_refine_ls_number_parameters     600
_refine_ls_number_restraints     28
_refine_ls_R_factor_all          0.1009
_refine_ls_R_factor_gt           0.0828
_refine_ls_wR_factor_ref         0.2021
_refine_ls_wR_factor_gt          0.1945
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_restrained_S_all      1.097
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.500 -0.017 0.250 546.2 202.1
2 0.500 0.017 0.750 546.2 193.4
3 1.000 0.040 0.750 18.6 9.8
4 1.000 0.517 0.750 546.2 193.4
5 1.000 0.483 0.250 546.2 202.1
6 0.250 0.250 0.000 6.8 0.4
7 0.750 0.250 0.500 6.8 0.5
8 0.500 0.460 0.250 18.6 8.4
9 0.500 0.540 0.750 18.6 9.8
10 0.750 0.750 0.000 6.8 0.4
11 0.250 0.750 0.500 6.8 0.5
12 0.000 0.960 0.250 18.6 8.4
_platon_squeeze_details          
; 
 In asymmetric unit of this data, there were disordered 
 sovlents (one dichloromethane and two methanol molecules) 
 which could not be restrained properly. Therefore, SQUEEZE 
 algorithm were used to omit them. 
;

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
Ir1 Ir 0.18962(2) 0.73495(4) 0.15350(2) 0.03123(15) Uani 1 1 d . . . . .
Ir2 Ir 0.31244(2) 0.55956(3) 0.05320(2) 0.02667(14) Uani 1 1 d . . . . .
N1 N 0.2300(6) 0.8635(8) 0.1663(3) 0.041(3) Uani 1 1 d . . . . .
N2 N 0.2665(5) 0.6910(8) 0.1975(3) 0.033(2) Uani 1 1 d . . . . .
N3 N 0.6024(5) 0.5786(7) 0.4058(3) 0.031(2) Uani 1 1 d . . . . .
O1 O 0.2667(4) 0.5927(6) 0.0997(2) 0.0305(19) Uani 1 1 d . . . . .
O2 O 0.2968(4) 0.6973(6) 0.0655(2) 0.0295(18) Uani 1 1 d . . . . .
O3 O 0.0587(8) 0.3030(11) -0.0136(5) 0.090(5) Uani 1 1 d . . . . .
O4 O 0.0784(10) 0.2209(15) 0.0455(5) 0.128(8) Uani 1 1 d . U . . .
O5 O -0.0246(8) 0.2194(10) 0.0064(4) 0.085(5) Uani 1 1 d . . . . .
O6 O 0.3969(9) 0.3711(13) 0.1950(5) 0.103(5) Uani 1 1 d . . . . .
O7 O 0.309(2) 0.366(5) 0.2247(8) 0.45(4) Uiso 1 1 d D . . . .
O8 O 0.3338(15) 0.2338(13) 0.2040(7) 0.162(11) Uani 1 1 d . . . . .
S1 S 0.0322(2) 0.2667(3) 0.01659(14) 0.0611(11) Uani 1 1 d . . . . .
S2 S 0.3403(4) 0.3281(5) 0.1964(2) 0.110(3) Uani 1 1 d D . . . .
F1 F -0.0292(6) 0.4172(9) 0.0152(4) 0.091(4) Uani 1 1 d . . . . .
F2 F -0.0217(7) 0.3433(10) 0.0679(4) 0.096(4) Uani 1 1 d . . . . .
F3 F 0.0593(6) 0.4106(11) 0.0559(4) 0.108(5) Uani 1 1 d . . . . .
F4 F 0.2787(8) 0.4283(12) 0.1479(6) 0.138(7) Uani 1 1 d . . . . .
F5 F 0.3044(15) 0.2858(19) 0.1330(7) 0.207(11) Uani 1 1 d D U . . .
F6 F 0.2136(10) 0.3187(11) 0.1577(5) 0.124(6) Uani 1 1 d . . . . .
C1 C 0.2163(7) 0.9172(10) 0.1932(5) 0.048(4) Uani 1 1 d . . . . .
H1 H 0.1833 0.9002 0.2063 0.057 Uiso 1 1 calc R U . . .
C2 C 0.2486(9) 0.9958(12) 0.2024(5) 0.065(5) Uani 1 1 d . . . . .
H2 H 0.2367 1.0335 0.2210 0.078 Uiso 1 1 calc R U . . .
C3 C 0.2988(10) 1.0207(13) 0.1846(6) 0.067(5) Uani 1 1 d . . . . .
H3 H 0.3223 1.0743 0.1913 0.080 Uiso 1 1 calc R U . . .
C4 C 0.3132(8) 0.9655(11) 0.1570(5) 0.051(4) Uani 1 1 d . . . . .
H4 H 0.3464 0.9807 0.1437 0.062 Uiso 1 1 calc R U . . .
C5 C 0.2779(7) 0.8864(10) 0.1490(4) 0.042(3) Uani 1 1 d . . . . .
C6 C 0.2912(7) 0.8199(10) 0.1218(4) 0.041(3) Uani 1 1 d . . . . .
H6 H 0.3226 0.8300 0.1068 0.050 Uiso 1 1 calc R U . . .
C7 C 0.2568(6) 0.7436(9) 0.1192(3) 0.031(3) Uani 1 1 d . . . . .
C8 C 0.2724(6) 0.6763(8) 0.0935(3) 0.028(3) Uani 1 1 d . . . . .
C9 C 0.2729(7) 0.7251(11) 0.2319(4) 0.046(4) Uani 1 1 d . . . . .
H9 H 0.2431 0.7702 0.2356 0.055 Uiso 1 1 calc R U . . .
C10 C 0.3187(5) 0.7001(7) 0.2619(3) 0.020(2) Uani 1 1 d . . . . .
H10 H 0.3207 0.7265 0.2860 0.023 Uiso 1 1 calc R U . . .
C11 C 0.3648(6) 0.6326(9) 0.2568(4) 0.032(3) Uani 1 1 d . . . . .
C12 C 0.3555(6) 0.5971(10) 0.2218(4) 0.037(3) Uani 1 1 d . . . . .
H12 H 0.3834 0.5504 0.2173 0.044 Uiso 1 1 calc R U . . .
C13 C 0.3067(6) 0.6261(9) 0.1920(3) 0.030(3) Uani 1 1 d . . . . .
H13 H 0.3022 0.5997 0.1677 0.037 Uiso 1 1 calc R U . . .
C14 C 0.4195(6) 0.6030(10) 0.2874(3) 0.035(3) Uani 1 1 d . . . . .
H14 H 0.4495 0.5619 0.2806 0.042 Uiso 1 1 calc R U . . .
C15 C 0.4301(6) 0.6286(12) 0.3232(4) 0.051(4) Uani 1 1 d . . . . .
H15 H 0.3981 0.6646 0.3310 0.061 Uiso 1 1 calc R U . . .
C16 C 0.5890(6) 0.5291(9) 0.3734(3) 0.030(3) Uani 1 1 d . . . . .
H16 H 0.6189 0.4840 0.3699 0.036 Uiso 1 1 calc R U . . .
C17 C 0.5343(6) 0.5417(8) 0.3458(3) 0.030(3) Uani 1 1 d . . . . .
H17 H 0.5275 0.5079 0.3231 0.036 Uiso 1 1 calc R U . . .
C18 C 0.4882(6) 0.6051(11) 0.3515(4) 0.041(3) Uani 1 1 d . . . . .
C19 C 0.5013(8) 0.6515(13) 0.3854(5) 0.060(5) Uani 1 1 d . . . . .
H19 H 0.4713 0.6949 0.3905 0.072 Uiso 1 1 calc R U . . .
C20 C 0.5570(7) 0.6349(11) 0.4113(4) 0.046(4) Uani 1 1 d . . . . .
H20 H 0.5636 0.6656 0.4348 0.055 Uiso 1 1 calc R U . . .
C21 C 0.1113(6) 0.6797(10) 0.1119(4) 0.037(3) Uani 1 1 d . . . . .
C22 C 0.1273(7) 0.6194(10) 0.1443(4) 0.040(3) Uani 1 1 d . . . . .
C23 C 0.1118(8) 0.6625(12) 0.1770(4) 0.050(4) Uani 1 1 d . . . . .
C24 C 0.0898(7) 0.7492(11) 0.1647(4) 0.045(4) Uani 1 1 d . . . . .
C25 C 0.0904(6) 0.7614(11) 0.1245(4) 0.043(3) Uani 1 1 d . . . . .
C26 C 0.1100(7) 0.6517(11) 0.0716(4) 0.046(4) Uani 1 1 d . . . . .
H26A H 0.0774 0.6047 0.0643 0.069 Uiso 1 1 calc R U . . .
H26B H 0.1530 0.6293 0.0696 0.069 Uiso 1 1 calc R U . . .
H26C H 0.0986 0.7029 0.0547 0.069 Uiso 1 1 calc R U . . .
C27 C 0.1477(10) 0.5244(13) 0.1417(6) 0.067(5) Uani 1 1 d . . . . .
H27A H 0.1656 0.5016 0.1672 0.101 Uiso 1 1 calc R U . . .
H27B H 0.1811 0.5208 0.1263 0.101 Uiso 1 1 calc R U . . .
H27C H 0.1098 0.4887 0.1299 0.101 Uiso 1 1 calc R U . . .
C28 C 0.1194(11) 0.6251(16) 0.2148(6) 0.078(6) Uani 1 1 d . . . . .
H28A H 0.1547 0.6560 0.2320 0.117 Uiso 1 1 calc R U . . .
H28B H 0.1299 0.5617 0.2141 0.117 Uiso 1 1 calc R U . . .
H28C H 0.0787 0.6324 0.2238 0.117 Uiso 1 1 calc R U . . .
C29 C 0.0638(8) 0.8152(14) 0.1889(5) 0.063(5) Uani 1 1 d . . . . .
H29A H 0.0160 0.8145 0.1826 0.094 Uiso 1 1 calc R U . . .
H29B H 0.0795 0.8748 0.1844 0.094 Uiso 1 1 calc R U . . .
H29C H 0.0788 0.7996 0.2157 0.094 Uiso 1 1 calc R U . . .
C30 C 0.0632(8) 0.8381(15) 0.1010(5) 0.065(5) Uani 1 1 d . . . . .
H30A H 0.0689 0.8290 0.0749 0.098 Uiso 1 1 calc R U . . .
H30B H 0.0859 0.8925 0.1113 0.098 Uiso 1 1 calc R U . . .
H30C H 0.0166 0.8438 0.1010 0.098 Uiso 1 1 calc R U . . .
C31 C 0.3205(6) 0.4289(8) 0.0315(4) 0.031(3) Uani 1 1 d . . . . .
C32 C 0.2517(7) 0.4557(12) 0.0236(5) 0.053(4) Uani 1 1 d . . . . .
C33 C 0.2440(7) 0.5335(11) 0.0011(4) 0.046(4) Uani 1 1 d . . . . .
C34 C 0.3075(7) 0.5556(11) -0.0062(3) 0.039(3) Uani 1 1 d . . . . .
C35 C 0.3539(6) 0.4924(9) 0.0110(3) 0.030(3) Uani 1 1 d . . . . .
C36 C 0.3501(11) 0.3497(12) 0.0518(6) 0.070(6) Uani 1 1 d . . . . .
H36A H 0.3290 0.3370 0.0730 0.104 Uiso 1 1 calc R U . . .
H36B H 0.3967 0.3603 0.0614 0.104 Uiso 1 1 calc R U . . .
H36C H 0.3445 0.2988 0.0344 0.104 Uiso 1 1 calc R U . . .
C37 C 0.2003(11) 0.4089(15) 0.0393(6) 0.079(7) Uani 1 1 d . . . . .
H37A H 0.1611 0.4459 0.0357 0.119 Uiso 1 1 calc R U . . .
H37B H 0.2163 0.3978 0.0664 0.119 Uiso 1 1 calc R U . . .
H37C H 0.1898 0.3521 0.0261 0.119 Uiso 1 1 calc R U . . .
C38 C 0.1824(8) 0.5849(16) -0.0151(5) 0.080(7) Uani 1 1 d . . . . .
H38A H 0.1671 0.5688 -0.0418 0.120 Uiso 1 1 calc R U . . .
H38B H 0.1916 0.6488 -0.0130 0.120 Uiso 1 1 calc R U . . .
H38C H 0.1487 0.5702 -0.0008 0.120 Uiso 1 1 calc R U . . .
C39 C 0.3206(10) 0.6371(12) -0.0282(5) 0.058(5) Uani 1 1 d . . . . .
H39A H 0.3616 0.6648 -0.0155 0.087 Uiso 1 1 calc R U . . .
H39B H 0.2848 0.6796 -0.0296 0.087 Uiso 1 1 calc R U . . .
H39C H 0.3239 0.6195 -0.0539 0.087 Uiso 1 1 calc R U . . .
C40 C 0.4242(6) 0.4903(9) 0.0091(4) 0.039(3) Uani 1 1 d . . . . .
H40A H 0.4294 0.4591 -0.0139 0.059 Uiso 1 1 calc R U . . .
H40B H 0.4489 0.4591 0.0314 0.059 Uiso 1 1 calc R U . . .
H40C H 0.4406 0.5512 0.0087 0.059 Uiso 1 1 calc R U . . .
C41 C 0.0101(8) 0.3639(12) 0.0395(5) 0.054(4) Uani 1 1 d . . . . .
C42 C 0.2782(14) 0.344(2) 0.1551(7) 0.137(12) Uani 1 1 d D U . . .
C43 C 0.1994(13) 0.1404(17) 0.0959(9) 0.100(8) Uani 1 1 d . U . . .
H43A H 0.1692 0.1877 0.0839 0.120 Uiso 1 1 calc R U . . .
H43B H 0.2211 0.1611 0.1215 0.120 Uiso 1 1 calc R U . . .
Cl1 Cl 0.1547(3) 0.0425(4) 0.10006(18) 0.0873(16) Uani 1 1 d . . . . .
Cl2 Cl 0.2576(4) 0.1215(6) 0.0689(2) 0.127(3) 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
Ir1 C7 2.061(13) . ?
Ir1 N2 2.120(10) . ?
Ir1 N1 2.123(13) . ?
Ir1 C21 2.148(13) . ?
Ir1 C22 2.157(15) . ?
Ir1 C25 2.162(13) . ?
Ir1 C24 2.224(13) . ?
Ir1 C23 2.268(18) . ?
Ir2 N3 2.089(10) 2_655 ?
Ir2 C34 2.125(12) . ?
Ir2 C31 2.134(12) . ?
Ir2 C33 2.151(14) . ?
Ir2 C32 2.153(14) . ?
Ir2 C35 2.154(11) . ?
Ir2 O1 2.155(9) . ?
Ir2 O2 2.158(9) . ?
Ir2 C8 2.531(12) . ?
N1 C5 1.33(2) . ?
N1 C1 1.339(18) . ?
N2 C9 1.322(17) . ?
N2 C13 1.332(16) . ?
N3 C20 1.319(18) . ?
N3 C16 1.365(16) . ?
N3 Ir2 2.089(10) 2_655 ?
O1 C8 1.287(15) . ?
O2 C8 1.264(15) . ?
O3 S1 1.429(15) . ?
O4 S1 1.442(16) . ?
O5 S1 1.372(14) . ?
O6 S2 1.362(19) . ?
O7 S2 1.436(19) . ?
O8 S2 1.46(2) . ?
S1 C41 1.79(2) . ?
S2 C42 1.780(18) . ?
F1 C41 1.34(2) . ?
F2 C41 1.37(2) . ?
F3 C41 1.29(2) . ?
F4 C42 1.29(3) . ?
F5 C42 1.376(18) . ?
F6 C42 1.43(4) . ?
C1 C2 1.37(2) . ?
C2 C3 1.39(3) . ?
C3 C4 1.38(2) . ?
C4 C5 1.40(2) . ?
C5 C6 1.47(2) . ?
C6 C7 1.35(2) . ?
C7 C8 1.456(17) . ?
C9 C10 1.344(16) . ?
C10 C11 1.438(16) . ?
C11 C12 1.348(18) . ?
C11 C14 1.485(16) . ?
C12 C13 1.392(17) . ?
C14 C15 1.321(19) . ?
C15 C18 1.461(18) . ?
C16 C17 1.368(16) . ?
C17 C18 1.403(18) . ?
C18 C19 1.38(2) . ?
C19 C20 1.36(2) . ?
C21 C25 1.41(2) . ?
C21 C22 1.46(2) . ?
C21 C26 1.508(19) . ?
C22 C23 1.44(2) . ?
C22 C27 1.50(2) . ?
C23 C24 1.42(2) . ?
C23 C28 1.45(2) . ?
C24 C25 1.46(2) . ?
C24 C29 1.50(2) . ?
C25 C30 1.48(2) . ?
C31 C32 1.47(2) . ?
C31 C36 1.47(2) . ?
C31 C35 1.472(18) . ?
C32 C33 1.41(3) . ?
C32 C37 1.49(2) . ?
C33 C34 1.45(2) . ?
C33 C38 1.51(2) . ?
C34 C35 1.409(19) . ?
C34 C39 1.52(2) . ?
C35 C40 1.491(16) . ?
C43 Cl2 1.74(3) . ?
C43 Cl1 1.77(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
C7 Ir1 N2 87.8(5) . . ?
C7 Ir1 N1 77.4(5) . . ?
N2 Ir1 N1 85.1(4) . . ?
C7 Ir1 C21 97.1(5) . . ?
N2 Ir1 C21 139.0(5) . . ?
N1 Ir1 C21 135.8(5) . . ?
C7 Ir1 C22 115.2(5) . . ?
N2 Ir1 C22 101.9(5) . . ?
N1 Ir1 C22 165.6(5) . . ?
C21 Ir1 C22 39.7(5) . . ?
C7 Ir1 C25 114.0(5) . . ?
N2 Ir1 C25 157.7(5) . . ?
N1 Ir1 C25 103.7(5) . . ?
C21 Ir1 C25 38.2(6) . . ?
C22 Ir1 C25 65.3(6) . . ?
C7 Ir1 C24 152.7(5) . . ?
N2 Ir1 C24 119.5(5) . . ?
N1 Ir1 C24 102.8(5) . . ?
C21 Ir1 C24 63.4(5) . . ?
C22 Ir1 C24 62.8(6) . . ?
C25 Ir1 C24 39.0(6) . . ?
C7 Ir1 C23 152.7(5) . . ?
N2 Ir1 C23 93.7(5) . . ?
N1 Ir1 C23 130.0(5) . . ?
C21 Ir1 C23 64.5(5) . . ?
C22 Ir1 C23 37.9(5) . . ?
C25 Ir1 C23 64.8(6) . . ?
C24 Ir1 C23 36.9(6) . . ?
N3 Ir2 C34 125.0(5) 2_655 . ?
N3 Ir2 C31 105.3(5) 2_655 . ?
C34 Ir2 C31 66.2(6) . . ?
N3 Ir2 C33 164.0(5) 2_655 . ?
C34 Ir2 C33 39.7(6) . . ?
C31 Ir2 C33 66.5(5) . . ?
N3 Ir2 C32 141.4(6) 2_655 . ?
C34 Ir2 C32 65.2(6) . . ?
C31 Ir2 C32 40.0(6) . . ?
C33 Ir2 C32 38.3(7) . . ?
N3 Ir2 C35 98.8(4) 2_655 . ?
C34 Ir2 C35 38.4(5) . . ?
C31 Ir2 C35 40.2(5) . . ?
C33 Ir2 C35 65.9(5) . . ?
C32 Ir2 C35 66.0(5) . . ?
N3 Ir2 O1 82.6(4) 2_655 . ?
C34 Ir2 O1 148.7(4) . . ?
C31 Ir2 O1 125.4(4) . . ?
C33 Ir2 O1 113.4(4) . . ?
C32 Ir2 O1 103.9(5) . . ?
C35 Ir2 O1 165.4(4) . . ?
N3 Ir2 O2 82.4(4) 2_655 . ?
C34 Ir2 O2 104.8(5) . . ?
C31 Ir2 O2 170.4(4) . . ?
C33 Ir2 O2 104.6(5) . . ?
C32 Ir2 O2 134.3(5) . . ?
C35 Ir2 O2 134.1(4) . . ?
O1 Ir2 O2 60.5(3) . . ?
N3 Ir2 C8 80.5(4) 2_655 . ?
C34 Ir2 C8 130.3(5) . . ?
C31 Ir2 C8 155.5(4) . . ?
C33 Ir2 C8 112.8(4) . . ?
C32 Ir2 C8 123.7(5) . . ?
C35 Ir2 C8 164.0(5) . . ?
O1 Ir2 C8 30.5(4) . . ?
O2 Ir2 C8 29.9(4) . . ?
C5 N1 C1 118.7(14) . . ?
C5 N1 Ir1 116.0(9) . . ?
C1 N1 Ir1 124.8(12) . . ?
C9 N2 C13 118.6(11) . . ?
C9 N2 Ir1 119.7(9) . . ?
C13 N2 Ir1 121.6(8) . . ?
C20 N3 C16 116.9(11) . . ?
C20 N3 Ir2 121.3(9) . 2_655 ?
C16 N3 Ir2 121.7(8) . 2_655 ?
C8 O1 Ir2 91.1(7) . . ?
C8 O2 Ir2 91.6(7) . . ?
O5 S1 O3 116.6(11) . . ?
O5 S1 O4 111.2(13) . . ?
O3 S1 O4 115.2(11) . . ?
O5 S1 C41 104.6(9) . . ?
O3 S1 C41 102.6(9) . . ?
O4 S1 C41 104.8(10) . . ?
O6 S2 O7 111(3) . . ?
O6 S2 O8 125.9(15) . . ?
O7 S2 O8 101(3) . . ?
O6 S2 C42 113.4(16) . . ?
O7 S2 C42 100.3(15) . . ?
O8 S2 C42 102.0(17) . . ?
N1 C1 C2 121.8(17) . . ?
C1 C2 C3 120.3(16) . . ?
C4 C3 C2 118.1(17) . . ?
C3 C4 C5 118.4(17) . . ?
N1 C5 C4 122.7(14) . . ?
N1 C5 C6 113.7(13) . . ?
C4 C5 C6 123.5(15) . . ?
C7 C6 C5 117.1(14) . . ?
C6 C7 C8 116.6(12) . . ?
C6 C7 Ir1 115.7(10) . . ?
C8 C7 Ir1 127.6(10) . . ?
O2 C8 O1 116.8(11) . . ?
O2 C8 C7 121.2(12) . . ?
O1 C8 C7 121.9(11) . . ?
O2 C8 Ir2 58.5(6) . . ?
O1 C8 Ir2 58.4(6) . . ?
C7 C8 Ir2 173.6(9) . . ?
N2 C9 C10 124.3(12) . . ?
C9 C10 C11 118.9(11) . . ?
C12 C11 C10 115.3(11) . . ?
C12 C11 C14 121.1(12) . . ?
C10 C11 C14 123.6(11) . . ?
C11 C12 C13 122.7(12) . . ?
N2 C13 C12 120.1(11) . . ?
C15 C14 C11 125.9(13) . . ?
C14 C15 C18 124.1(14) . . ?
N3 C16 C17 122.7(12) . . ?
C16 C17 C18 119.2(11) . . ?
C19 C18 C17 117.1(12) . . ?
C19 C18 C15 118.6(13) . . ?
C17 C18 C15 124.1(13) . . ?
C20 C19 C18 119.9(14) . . ?
N3 C20 C19 124.0(14) . . ?
C25 C21 C22 108.6(13) . . ?
C25 C21 C26 127.5(14) . . ?
C22 C21 C26 123.5(14) . . ?
C25 C21 Ir1 71.4(8) . . ?
C22 C21 Ir1 70.5(8) . . ?
C26 C21 Ir1 129.8(9) . . ?
C23 C22 C21 108.7(13) . . ?
C23 C22 C27 126.5(15) . . ?
C21 C22 C27 124.3(14) . . ?
C23 C22 Ir1 75.2(10) . . ?
C21 C22 Ir1 69.8(8) . . ?
C27 C22 Ir1 127.3(11) . . ?
C24 C23 C22 105.7(13) . . ?
C24 C23 C28 127.8(16) . . ?
C22 C23 C28 126.5(17) . . ?
C24 C23 Ir1 69.9(9) . . ?
C22 C23 Ir1 66.9(9) . . ?
C28 C23 Ir1 126.1(12) . . ?
C23 C24 C25 110.8(13) . . ?
C23 C24 C29 124.1(15) . . ?
C25 C24 C29 125.0(15) . . ?
C23 C24 Ir1 73.2(9) . . ?
C25 C24 Ir1 68.2(7) . . ?
C29 C24 Ir1 129.8(12) . . ?
C21 C25 C24 106.1(13) . . ?
C21 C25 C30 127.2(15) . . ?
C24 C25 C30 125.9(14) . . ?
C21 C25 Ir1 70.3(7) . . ?
C24 C25 Ir1 72.8(8) . . ?
C30 C25 Ir1 129.9(12) . . ?
C32 C31 C36 128.2(14) . . ?
C32 C31 C35 106.0(12) . . ?
C36 C31 C35 125.5(13) . . ?
C32 C31 Ir2 70.7(8) . . ?
C36 C31 Ir2 128.6(11) . . ?
C35 C31 Ir2 70.6(7) . . ?
C33 C32 C31 109.3(13) . . ?
C33 C32 C37 127.0(17) . . ?
C31 C32 C37 123.6(18) . . ?
C33 C32 Ir2 70.7(8) . . ?
C31 C32 Ir2 69.3(7) . . ?
C37 C32 Ir2 123.6(12) . . ?
C32 C33 C34 107.1(12) . . ?
C32 C33 C38 129.1(17) . . ?
C34 C33 C38 123.7(18) . . ?
C32 C33 Ir2 70.9(8) . . ?
C34 C33 Ir2 69.2(7) . . ?
C38 C33 Ir2 127.3(11) . . ?
C35 C34 C33 110.0(13) . . ?
C35 C34 C39 126.4(13) . . ?
C33 C34 C39 123.6(14) . . ?
C35 C34 Ir2 71.9(7) . . ?
C33 C34 Ir2 71.1(8) . . ?
C39 C34 Ir2 122.0(11) . . ?
C34 C35 C31 107.6(11) . . ?
C34 C35 C40 126.4(13) . . ?
C31 C35 C40 126.0(12) . . ?
C34 C35 Ir2 69.6(7) . . ?
C31 C35 Ir2 69.2(6) . . ?
C40 C35 Ir2 126.2(9) . . ?
F3 C41 F1 107.5(16) . . ?
F3 C41 F2 104.4(16) . . ?
F1 C41 F2 107.2(15) . . ?
F3 C41 S1 113.5(13) . . ?
F1 C41 S1 111.7(13) . . ?
F2 C41 S1 112.0(13) . . ?
F4 C42 F5 119(3) . . ?
F4 C42 F6 109(2) . . ?
F5 C42 F6 111(3) . . ?
F4 C42 S2 106(2) . . ?
F5 C42 S2 94.9(17) . . ?
F6 C42 S2 117(2) . . ?
Cl2 C43 Cl1 111.0(14) . . ?

_refine_diff_density_max         5.875
_refine_diff_density_min         -4.757
_refine_diff_density_rms         0.266

_shelxl_version_number           2013-2

