# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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. 
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#######################################################################

data_2b
_database_code_depnum_ccdc_archive 'CCDC 1580677'
_audit_update_record             
;
2018-05-08 deposited with the CCDC.
2018-05-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C83 H89 Cl4 F15 Ir4 N12 O15 S5'
_chemical_formula_weight         2850.56

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      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                   13.7097(17)
_cell_length_b                   13.8806(18)
_cell_length_c                   14.7785(19)
_cell_angle_alpha                111.475(2)
_cell_angle_beta                 99.521(2)
_cell_angle_gamma                107.062(2)
_cell_volume                     2381.4(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    7658
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      26.60

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.988
_exptl_crystal_F_000             1382
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.550
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    5.891
_shelx_estimated_absorpt_T_min   0.140
_shelx_estimated_absorpt_T_max   0.385
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.421
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      223(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            15410
_diffrn_reflns_av_unetI/netI     0.0518
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.709
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             9212
_reflns_number_gt                7283
_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-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 In asymmetric unit of this data, all non-hydrogen atoms were refined
 anisotropically. 23 ISOR, 1 DELU, 3 SADI and 22 DFIX instructions
 were used to restrain anions and Cp* fragments so that there
 were 165 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)+(0.0591P)²+15.5848P] 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         9212
_refine_ls_number_parameters     668
_refine_ls_number_restraints     165
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0395
_refine_ls_wR_factor_ref         0.1233
_refine_ls_wR_factor_gt          0.1086
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.28374(2) 0.35682(2) 0.25010(2) 0.02442(10) Uani 1 1 d . . . . .
Ir2 Ir 0.21933(2) -0.02224(2) -0.22673(2) 0.02236(10) Uani 1 1 d . . . . .
N1 N 0.2687(5) 0.2406(5) 0.1079(5) 0.0252(13) Uani 1 1 d . . . . .
N2 N 0.3014(5) 0.1576(5) 0.0947(5) 0.0258(13) Uani 1 1 d . . . . .
H2 H 0.330204 0.148318 0.146284 0.031 Uiso 0.25 1 calc R U P . .
N3 N 0.2391(5) 0.0982(5) -0.0843(4) 0.0225(12) Uani 1 1 d . . . . .
N4 N 0.2035(5) 0.1789(5) -0.0713(5) 0.0272(14) Uani 1 1 d . . . . .
H4 H 0.168832 0.184263 -0.122994 0.033 Uiso 0.25 1 calc R U P . .
N5 N 0.1277(5) 0.2560(5) 0.2344(4) 0.0218(12) Uani 1 1 d . . . . .
N6 N -0.0724(5) 0.1227(5) 0.2237(5) 0.0232(13) Uani 1 1 d . . . . .
S1 S 0.1940(4) 0.9595(5) 0.3444(4) 0.1098(17) Uani 1 1 d D . . . .
S2 S 0.9116(5) 0.5059(4) 0.3878(4) 0.1042(15) Uani 1 1 d D . . . .
S3 S 0.5441(14) 0.4366(15) 0.0208(14) 0.182(7) Uani 0.5 1 d D U P . .
O1 O 0.2153(12) 1.0112(10) 0.2841(8) 0.117(4) Uani 1 1 d . U . . .
O2 O 0.1009(13) 0.8631(19) 0.298(2) 0.291(16) Uani 1 1 d D . . . .
O3 O 0.215(2) 1.031(2) 0.4455(12) 0.222(9) Uani 1 1 d . U . . .
O4 O 1.0088(13) 0.4931(17) 0.3749(13) 0.227(10) Uani 1 1 d D U . . .
O5 O 0.9238(13) 0.5970(12) 0.4860(9) 0.153(6) Uani 1 1 d D U . . .
O6 O 0.8182(11) 0.4240(16) 0.3439(11) 0.197(9) Uani 1 1 d D U . . .
O7 O 0.462(2) 0.340(2) 0.011(2) 0.122(10) Uani 0.5 1 d D U P . .
O8 O 0.594(3) 0.412(3) -0.062(2) 0.113(10) Uani 0.5 1 d D U P . .
O9 O 0.6436(19) 0.512(3) 0.099(2) 0.122(10) Uani 0.5 1 d D U P . .
F1 F 0.2861(16) 0.8425(15) 0.4024(13) 0.210(7) Uani 1 1 d . U . . .
F2 F 0.2905(14) 0.8385(13) 0.2600(11) 0.183(6) Uani 1 1 d . U . . .
F3 F 0.3821(11) 0.9744(18) 0.4025(15) 0.229(8) Uani 1 1 d D U . . .
F4 F 0.8781(19) 0.4856(14) 0.2080(12) 0.255(10) Uani 1 1 d D U . . .
F5 F 0.8020(13) 0.5749(17) 0.2888(18) 0.246(10) Uani 1 1 d D U . . .
F6 F 0.9598(8) 0.6429(9) 0.2914(10) 0.127(4) Uani 1 1 d D U . . .
F7 F 0.428(2) 0.546(2) 0.076(2) 0.132(11) Uani 0.5 1 d D U P . .
F8 F 0.5600(16) 0.5978(18) -0.0089(14) 0.115(7) Uani 0.5 1 d D U P . .
F9 F 0.3923(17) 0.4463(17) -0.0993(18) 0.119(8) Uani 0.5 1 d D U P . .
C1 C 0.2156(6) 0.4134(6) 0.1574(6) 0.0277(16) Uani 1 1 d . . . . .
C2 C 0.1880(7) 0.5067(7) 0.1841(7) 0.0374(19) Uani 1 1 d . . . . .
H2A H 0.200179 0.551910 0.253418 0.045 Uiso 1 1 calc R U . . .
C3 C 0.1432(9) 0.5345(8) 0.1112(8) 0.049(2) Uani 1 1 d . . . . .
H3 H 0.125789 0.598252 0.131667 0.059 Uiso 1 1 calc R U . . .
C4 C 0.1238(9) 0.4694(8) 0.0087(8) 0.049(2) Uani 1 1 d . . . . .
H4A H 0.093564 0.489631 -0.039919 0.058 Uiso 1 1 calc R U . . .
C5 C 0.1480(9) 0.3755(8) -0.0232(7) 0.045(2) Uani 1 1 d . . . . .
H5 H 0.135614 0.331968 -0.093029 0.054 Uiso 1 1 calc R U . . .
C6 C 0.1907(7) 0.3467(7) 0.0490(7) 0.0350(19) Uani 1 1 d . . . . .
C7 C 0.2227(6) 0.2521(6) 0.0244(6) 0.0260(16) Uani 1 1 d . . . . .
C8 C 0.2884(6) 0.0879(6) -0.0016(5) 0.0245(15) Uani 1 1 d . . . . .
C9 C 0.3246(6) -0.0040(7) -0.0257(6) 0.0300(17) Uani 1 1 d . . . . .
C10 C 0.3743(8) -0.0277(7) 0.0473(7) 0.041(2) Uani 1 1 d . . . . .
H10 H 0.391405 0.020158 0.116900 0.049 Uiso 1 1 calc R U . . .
C11 C 0.3989(8) -0.1207(8) 0.0186(7) 0.045(2) Uani 1 1 d . . . . .
H11 H 0.431919 -0.138380 0.067944 0.054 Uiso 1 1 calc R U . . .
C12 C 0.3740(8) -0.1892(7) -0.0855(7) 0.041(2) Uani 1 1 d . . . . .
H12 H 0.391969 -0.252549 -0.106067 0.049 Uiso 1 1 calc R U . . .
C13 C 0.3238(6) -0.1657(7) -0.1582(6) 0.0324(18) Uani 1 1 d . . . . .
H13 H 0.306897 -0.214148 -0.227639 0.039 Uiso 1 1 calc R U . . .
C14 C 0.2973(6) -0.0719(7) -0.1316(6) 0.0262(16) Uani 1 1 d . . . . .
C15 C 0.1034(6) 0.1499(6) 0.2168(6) 0.0284(16) Uani 1 1 d . . . . .
H15 H 0.155572 0.119064 0.206953 0.034 Uiso 1 1 calc R U . . .
C16 C 0.0054(6) 0.0838(7) 0.2126(6) 0.0297(17) Uani 1 1 d . . . . .
H16 H -0.007738 0.009396 0.201592 0.036 Uiso 1 1 calc R U . . .
C17 C -0.0493(6) 0.2314(6) 0.2430(6) 0.0263(16) Uani 1 1 d . . . . .
H17 H -0.100964 0.262622 0.253756 0.032 Uiso 1 1 calc R U . . .
C18 C 0.0514(6) 0.2964(6) 0.2467(6) 0.0292(17) Uani 1 1 d . . . . .
H18 H 0.066059 0.371173 0.258154 0.035 Uiso 1 1 calc R U . . .
C19 C 0.3441(7) 0.3848(7) 0.4112(6) 0.0362(19) Uani 1 1 d . . . . .
C20 C 0.4105(7) 0.3451(8) 0.3599(6) 0.039(2) Uani 1 1 d . . . . .
C21 C 0.4553(7) 0.4233(9) 0.3194(7) 0.048(2) Uani 1 1 d . . . . .
C22 C 0.4196(7) 0.5132(7) 0.3516(6) 0.038(2) Uani 1 1 d . . . . .
C23 C 0.3436(6) 0.4868(7) 0.4052(6) 0.0323(18) Uani 1 1 d . . . . .
C24 C 0.2792(10) 0.3302(9) 0.4634(7) 0.059(3) Uani 1 1 d . . . . .
H24A H 0.255042 0.249399 0.426324 0.089 Uiso 1 1 calc R U . . .
H24B H 0.217506 0.350861 0.465213 0.089 Uiso 1 1 calc R U . . .
H24C H 0.322673 0.354954 0.532590 0.089 Uiso 1 1 calc R U . . .
C25 C 0.4337(10) 0.2428(10) 0.3488(9) 0.072(4) Uani 1 1 d . U . . .
H25A H 0.507502 0.257072 0.349367 0.108 Uiso 1 1 calc R U . . .
H25B H 0.386097 0.179874 0.284720 0.108 Uiso 1 1 calc R U . . .
H25C H 0.422511 0.225455 0.405051 0.108 Uiso 1 1 calc R U . . .
C26 C 0.5361(9) 0.4158(13) 0.2626(10) 0.083(5) Uani 1 1 d . U . . .
H26A H 0.605967 0.440205 0.310419 0.125 Uiso 1 1 calc R U . . .
H26B H 0.539711 0.463468 0.227942 0.125 Uiso 1 1 calc R U . . .
H26C H 0.514961 0.338717 0.212727 0.125 Uiso 1 1 calc R U . . .
C27 C 0.4525(10) 0.6184(9) 0.3349(10) 0.074(4) Uani 1 1 d . U . . .
H27A H 0.469689 0.601709 0.271187 0.111 Uiso 1 1 calc R U . . .
H27B H 0.514861 0.676693 0.390932 0.111 Uiso 1 1 calc R U . . .
H27C H 0.393881 0.644030 0.331819 0.111 Uiso 1 1 calc R U . . .
C28 C 0.2905(8) 0.5597(9) 0.4596(7) 0.050(3) Uani 1 1 d . . . . .
H28A H 0.331082 0.601321 0.531624 0.075 Uiso 1 1 calc R U . . .
H28B H 0.218258 0.513305 0.451792 0.075 Uiso 1 1 calc R U . . .
H28C H 0.287526 0.611713 0.430849 0.075 Uiso 1 1 calc R U . . .
C29 C 0.1413(7) -0.0458(7) -0.3841(6) 0.0317(18) Uani 1 1 d . . . . .
C30 C 0.2081(7) 0.0667(7) -0.3268(6) 0.0335(18) Uani 1 1 d . . . . .
C31 C 0.3152(7) 0.0726(8) -0.2896(6) 0.040(2) Uani 1 1 d . . . . .
C32 C 0.3144(7) -0.0384(8) -0.3328(7) 0.038(2) Uani 1 1 d . . . . .
C33 C 0.2050(8) -0.1138(8) -0.3851(7) 0.040(2) Uani 1 1 d . . . . .
C34 C 0.0251(9) -0.0946(11) -0.4390(8) 0.070(4) Uani 1 1 d . . . . .
H34A H -0.009309 -0.049228 -0.400717 0.105 Uiso 1 1 calc R U . . .
H34B H -0.006123 -0.170433 -0.446221 0.105 Uiso 1 1 calc R U . . .
H34C H 0.014488 -0.096139 -0.506171 0.105 Uiso 1 1 calc R U . . .
C35 C 0.1755(11) 0.1633(9) -0.3109(9) 0.061(3) Uani 1 1 d . . . . .
H35A H 0.191502 0.191397 -0.360253 0.092 Uiso 1 1 calc R U . . .
H35B H 0.214636 0.222426 -0.242364 0.092 Uiso 1 1 calc R U . . .
H35C H 0.099212 0.139266 -0.319881 0.092 Uiso 1 1 calc R U . . .
C36 C 0.4145(10) 0.1806(11) -0.2355(10) 0.079(4) Uani 1 1 d . . . . .
H36A H 0.448468 0.189381 -0.168425 0.119 Uiso 1 1 calc R U . . .
H36B H 0.394252 0.243739 -0.228429 0.119 Uiso 1 1 calc R U . . .
H36C H 0.464167 0.177662 -0.275229 0.119 Uiso 1 1 calc R U . . .
C37 C 0.4122(11) -0.0700(14) -0.3250(10) 0.079(4) Uani 1 1 d . . . . .
H37A H 0.441934 -0.065448 -0.379186 0.118 Uiso 1 1 calc R U . . .
H37B H 0.391044 -0.145900 -0.331586 0.118 Uiso 1 1 calc R U . . .
H37C H 0.465801 -0.018529 -0.259289 0.118 Uiso 1 1 calc R U . . .
C38 C 0.1720(15) -0.2379(10) -0.4462(9) 0.090(5) Uani 1 1 d . . . . .
H38A H 0.185263 -0.252686 -0.511485 0.135 Uiso 1 1 calc R U . . .
H38B H 0.096289 -0.275808 -0.457441 0.135 Uiso 1 1 calc R U . . .
H38C H 0.213203 -0.265340 -0.409107 0.135 Uiso 1 1 calc R U . . .
C39 C 0.2852(12) 0.8969(14) 0.3483(12) 0.088(5) Uani 1 1 d D . . . .
C40 C 0.8939(15) 0.5629(15) 0.3011(13) 0.136(8) Uani 1 1 d D U . . .
C41 C 0.4719(17) 0.5163(17) -0.0061(16) 0.092(11) Uani 0.5 1 d D U P . .
C42 C 0.8847(11) 0.1761(12) 0.9409(9) 0.073(4) Uani 1 1 d . . . . .
H42A H 0.924312 0.202083 0.899275 0.087 Uiso 1 1 calc R U . . .
H42B H 0.811182 0.126386 0.897111 0.087 Uiso 1 1 calc R U . . .
Cl1 Cl 0.9457(2) 0.1003(2) 0.98743(19) 0.0568(6) Uani 1 1 d . . . . .
Cl2 Cl 0.8825(3) 0.2919(3) 1.0410(3) 0.0817(10) 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 C1 2.039(8) . ?
Ir1 N1 2.059(6) . ?
Ir1 N5 2.104(6) . ?
Ir1 C23 2.159(8) . ?
Ir1 C21 2.161(9) . ?
Ir1 C22 2.179(8) . ?
Ir1 C19 2.233(8) . ?
Ir1 C20 2.260(8) . ?
Ir2 C14 2.059(7) . ?
Ir2 N3 2.066(6) . ?
Ir2 N6 2.105(6) 2 ?
Ir2 C31 2.146(8) . ?
Ir2 C33 2.158(8) . ?
Ir2 C32 2.190(8) . ?
Ir2 C29 2.253(7) . ?
Ir2 C30 2.260(8) . ?
N1 N2 1.317(9) . ?
N1 C7 1.376(10) . ?
N2 C8 1.342(9) . ?
N3 N4 1.314(9) . ?
N3 C8 1.371(9) . ?
N4 C7 1.330(10) . ?
N5 C15 1.324(10) . ?
N5 C18 1.332(10) . ?
N6 C16 1.337(10) . ?
N6 C17 1.353(9) . ?
S1 O1 1.352(12) . ?
S1 O3 1.380(16) . ?
S1 O2 1.388(15) . ?
S1 C39 1.724(13) . ?
S2 O6 1.298(13) . ?
S2 O4 1.430(12) . ?
S2 O5 1.478(11) . ?
S2 C40 1.755(12) . ?
S3 C41 0.83(3) 2_665 ?
S3 F8 1.32(3) 2_665 ?
S3 O7 1.413(18) . ?
S3 O9 1.428(17) . ?
S3 O8 1.480(18) . ?
S3 F9 1.48(3) 2_665 ?
S3 F7 1.62(3) 2_665 ?
S3 C41 1.788(14) . ?
O7 F8 1.00(3) 2_665 ?
O8 F7 0.79(4) 2_665 ?
O8 C41 1.71(4) 2_665 ?
O9 F9 0.87(3) 2_665 ?
O9 C41 1.75(3) 2_665 ?
F1 C39 1.287(17) . ?
F2 C39 1.287(18) . ?
F3 C39 1.320(15) . ?
F4 C40 1.332(16) . ?
F5 C40 1.311(16) . ?
F6 C40 1.280(14) . ?
F7 C41 1.423(18) . ?
F8 C41 1.410(18) . ?
F8 C41 1.62(4) 2_665 ?
F9 C41 1.390(17) . ?
C1 C2 1.392(11) . ?
C1 C6 1.445(11) . ?
C2 C3 1.382(14) . ?
C3 C4 1.381(14) . ?
C4 C5 1.373(13) . ?
C5 C6 1.374(13) . ?
C6 C7 1.445(11) . ?
C8 C9 1.448(10) . ?
C9 C10 1.372(12) . ?
C9 C14 1.413(11) . ?
C10 C11 1.365(13) . ?
C11 C12 1.397(13) . ?
C12 C13 1.370(12) . ?
C13 C14 1.390(11) . ?
C15 C16 1.363(11) . ?
C17 C18 1.389(11) . ?
C19 C20 1.388(12) . ?
C19 C23 1.452(12) . ?
C19 C24 1.490(13) . ?
C20 C21 1.455(15) . ?
C20 C25 1.502(14) . ?
C21 C22 1.423(14) . ?
C21 C26 1.502(13) . ?
C22 C23 1.452(12) . ?
C22 C27 1.521(14) . ?
C23 C28 1.494(12) . ?
C29 C30 1.390(12) . ?
C29 C33 1.461(13) . ?
C29 C34 1.481(14) . ?
C30 C31 1.446(13) . ?
C30 C35 1.487(13) . ?
C31 C32 1.433(13) . ?
C31 C36 1.518(14) . ?
C32 C33 1.430(13) . ?
C32 C37 1.527(13) . ?
C33 C38 1.502(14) . ?
C41 C41 1.02(4) 2_665 ?
C42 Cl2 1.754(14) . ?
C42 Cl1 1.771(13) . ?

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 N1 78.5(3) . . ?
C1 Ir1 N5 87.7(3) . . ?
N1 Ir1 N5 88.4(2) . . ?
C1 Ir1 C23 108.5(3) . . ?
N1 Ir1 C23 164.9(3) . . ?
N5 Ir1 C23 104.9(3) . . ?
C1 Ir1 C21 121.5(4) . . ?
N1 Ir1 C21 100.2(3) . . ?
N5 Ir1 C21 150.5(3) . . ?
C23 Ir1 C21 64.7(3) . . ?
C1 Ir1 C22 97.9(3) . . ?
N1 Ir1 C22 128.1(3) . . ?
N5 Ir1 C22 143.5(3) . . ?
C23 Ir1 C22 39.1(3) . . ?
C21 Ir1 C22 38.3(4) . . ?
C1 Ir1 C19 145.4(3) . . ?
N1 Ir1 C19 136.1(3) . . ?
N5 Ir1 C19 91.9(3) . . ?
C23 Ir1 C19 38.6(3) . . ?
C21 Ir1 C19 62.4(3) . . ?
C22 Ir1 C19 63.5(3) . . ?
C1 Ir1 C20 159.7(3) . . ?
N1 Ir1 C20 105.0(3) . . ?
N5 Ir1 C20 112.2(3) . . ?
C23 Ir1 C20 63.8(3) . . ?
C21 Ir1 C20 38.4(4) . . ?
C22 Ir1 C20 63.9(4) . . ?
C19 Ir1 C20 36.0(3) . . ?
C14 Ir2 N3 78.3(3) . . ?
C14 Ir2 N6 88.8(3) . 2 ?
N3 Ir2 N6 89.2(2) . 2 ?
C14 Ir2 C31 117.1(3) . . ?
N3 Ir2 C31 103.2(3) . . ?
N6 Ir2 C31 152.9(3) 2 . ?
C14 Ir2 C33 113.1(3) . . ?
N3 Ir2 C33 165.9(3) . . ?
N6 Ir2 C33 99.1(3) 2 . ?
C31 Ir2 C33 64.7(3) . . ?
C14 Ir2 C32 98.0(3) . . ?
N3 Ir2 C32 134.9(3) . . ?
N6 Ir2 C32 135.9(3) 2 . ?
C31 Ir2 C32 38.6(3) . . ?
C33 Ir2 C32 38.4(4) . . ?
C14 Ir2 C29 151.1(3) . . ?
N3 Ir2 C29 130.6(3) . . ?
N6 Ir2 C29 90.9(3) 2 . ?
C31 Ir2 C29 62.8(3) . . ?
C33 Ir2 C29 38.6(3) . . ?
C32 Ir2 C29 63.2(3) . . ?
C14 Ir2 C30 155.2(3) . . ?
N3 Ir2 C30 102.9(3) . . ?
N6 Ir2 C30 115.9(3) 2 . ?
C31 Ir2 C30 38.2(3) . . ?
C33 Ir2 C30 63.2(3) . . ?
C32 Ir2 C30 63.3(3) . . ?
C29 Ir2 C30 35.9(3) . . ?
N2 N1 C7 119.7(6) . . ?
N2 N1 Ir1 122.7(5) . . ?
C7 N1 Ir1 117.6(5) . . ?
N1 N2 C8 117.3(6) . . ?
N4 N3 C8 120.4(6) . . ?
N4 N3 Ir2 122.9(5) . . ?
C8 N3 Ir2 116.6(5) . . ?
N3 N4 C7 117.1(6) . . ?
C15 N5 C18 117.2(6) . . ?
C15 N5 Ir1 120.4(5) . . ?
C18 N5 Ir1 122.3(5) . . ?
C16 N6 C17 117.6(6) . . ?
C16 N6 Ir2 120.4(5) . 2 ?
C17 N6 Ir2 121.7(5) . 2 ?
O1 S1 O3 114.8(12) . . ?
O1 S1 O2 113.6(15) . . ?
O3 S1 O2 118.2(16) . . ?
O1 S1 C39 105.3(8) . . ?
O3 S1 C39 103.6(11) . . ?
O2 S1 C39 98.2(13) . . ?
O6 S2 O4 123.4(12) . . ?
O6 S2 O5 115.7(10) . . ?
O4 S2 O5 115.1(10) . . ?
O6 S2 C40 94.6(12) . . ?
O4 S2 C40 96.8(11) . . ?
O5 S2 C40 103.0(9) . . ?
C41 S3 F8 78(2) 2_665 2_665 ?
C41 S3 O7 120(3) 2_665 . ?
F8 S3 O7 42.9(15) 2_665 . ?
C41 S3 O9 98(3) 2_665 . ?
F8 S3 O9 140(2) 2_665 . ?
O7 S3 O9 132(2) . . ?
C41 S3 O8 91(3) 2_665 . ?
F8 S3 O8 126(2) 2_665 . ?
O7 S3 O8 113(2) . . ?
O9 S3 O8 94(2) . . ?
C41 S3 F9 67(2) 2_665 2_665 ?
F8 S3 F9 114(2) 2_665 2_665 ?
O7 S3 F9 138(2) . 2_665 ?
O9 S3 F9 34.6(14) . 2_665 ?
O8 S3 F9 109(2) . 2_665 ?
C41 S3 F7 62(2) 2_665 2_665 ?
F8 S3 F7 112.4(18) 2_665 2_665 ?
O7 S3 F7 123(2) . 2_665 ?
O9 S3 F7 100(2) . 2_665 ?
O8 S3 F7 29.3(17) . 2_665 ?
F9 S3 F7 97.2(19) 2_665 2_665 ?
C41 S3 C41 17(3) 2_665 . ?
F8 S3 C41 60.7(17) 2_665 . ?
O7 S3 C41 103.0(18) . . ?
O9 S3 C41 109.1(18) . . ?
O8 S3 C41 103.0(18) . . ?
F9 S3 C41 75.2(14) 2_665 . ?
F7 S3 C41 74.0(14) 2_665 . ?
F8 O7 S3 63.9(19) 2_665 . ?
F7 O8 S3 85(3) 2_665 . ?
F7 O8 C41 56(3) 2_665 2_665 ?
S3 O8 C41 29.2(13) . 2_665 ?
F9 O9 S3 76(2) 2_665 . ?
F9 O9 C41 51.6(18) 2_665 2_665 ?
S3 O9 C41 28.1(13) . 2_665 ?
O8 F7 C41 96(3) 2_665 . ?
O8 F7 S3 66(3) 2_665 2_665 ?
C41 F7 S3 30.9(12) . 2_665 ?
O7 F8 S3 73(2) 2_665 2_665 ?
O7 F8 C41 108(3) 2_665 . ?
S3 F8 C41 35.3(14) 2_665 . ?
O7 F8 C41 146(3) 2_665 2_665 ?
S3 F8 C41 73.9(18) 2_665 2_665 ?
C41 F8 C41 38.7(15) . 2_665 ?
O9 F9 C41 99(3) 2_665 . ?
O9 F9 S3 69(2) 2_665 2_665 ?
C41 F9 S3 33.5(13) . 2_665 ?
C2 C1 C6 115.3(7) . . ?
C2 C1 Ir1 128.9(6) . . ?
C6 C1 Ir1 115.8(6) . . ?
C3 C2 C1 121.7(8) . . ?
C4 C3 C2 120.6(8) . . ?
C5 C4 C3 120.9(9) . . ?
C4 C5 C6 118.6(9) . . ?
C5 C6 C1 122.9(8) . . ?
C5 C6 C7 123.2(8) . . ?
C1 C6 C7 113.7(7) . . ?
N4 C7 N1 123.0(7) . . ?
N4 C7 C6 122.6(7) . . ?
N1 C7 C6 114.4(7) . . ?
N2 C8 N3 122.3(7) . . ?
N2 C8 C9 122.4(7) . . ?
N3 C8 C9 115.3(6) . . ?
C10 C9 C14 122.9(7) . . ?
C10 C9 C8 123.2(7) . . ?
C14 C9 C8 113.7(7) . . ?
C11 C10 C9 119.9(8) . . ?
C10 C11 C12 118.7(8) . . ?
C13 C12 C11 121.3(8) . . ?
C12 C13 C14 121.5(8) . . ?
C13 C14 C9 115.7(7) . . ?
C13 C14 Ir2 128.2(6) . . ?
C9 C14 Ir2 116.0(5) . . ?
N5 C15 C16 122.2(7) . . ?
N6 C16 C15 121.3(7) . . ?
N6 C17 C18 119.6(7) . . ?
N5 C18 C17 122.0(7) . . ?
C20 C19 C23 110.6(8) . . ?
C20 C19 C24 125.6(9) . . ?
C23 C19 C24 123.8(9) . . ?
C20 C19 Ir1 73.1(5) . . ?
C23 C19 Ir1 68.0(4) . . ?
C24 C19 Ir1 124.6(6) . . ?
C19 C20 C21 106.5(8) . . ?
C19 C20 C25 127.3(10) . . ?
C21 C20 C25 126.2(9) . . ?
C19 C20 Ir1 71.0(5) . . ?
C21 C20 Ir1 67.2(5) . . ?
C25 C20 Ir1 127.2(6) . . ?
C22 C21 C20 109.4(8) . . ?
C22 C21 C26 125.7(11) . . ?
C20 C21 C26 124.6(11) . . ?
C22 C21 Ir1 71.5(5) . . ?
C20 C21 Ir1 74.5(5) . . ?
C26 C21 Ir1 125.5(7) . . ?
C21 C22 C23 107.1(8) . . ?
C21 C22 C27 128.0(10) . . ?
C23 C22 C27 124.9(10) . . ?
C21 C22 Ir1 70.2(5) . . ?
C23 C22 Ir1 69.7(4) . . ?
C27 C22 Ir1 125.2(7) . . ?
C22 C23 C19 106.2(7) . . ?
C22 C23 C28 127.0(9) . . ?
C19 C23 C28 126.0(9) . . ?
C22 C23 Ir1 71.2(5) . . ?
C19 C23 Ir1 73.4(4) . . ?
C28 C23 Ir1 128.3(6) . . ?
C30 C29 C33 108.7(8) . . ?
C30 C29 C34 128.2(9) . . ?
C33 C29 C34 123.0(9) . . ?
C30 C29 Ir2 72.4(5) . . ?
C33 C29 Ir2 67.2(4) . . ?
C34 C29 Ir2 127.2(6) . . ?
C29 C30 C31 107.8(7) . . ?
C29 C30 C35 125.7(9) . . ?
C31 C30 C35 126.4(9) . . ?
C29 C30 Ir2 71.8(4) . . ?
C31 C30 Ir2 66.6(4) . . ?
C35 C30 Ir2 129.1(6) . . ?
C32 C31 C30 108.5(8) . . ?
C32 C31 C36 125.7(10) . . ?
C30 C31 C36 124.3(10) . . ?
C32 C31 Ir2 72.4(5) . . ?
C30 C31 Ir2 75.2(5) . . ?
C36 C31 Ir2 129.6(7) . . ?
C33 C32 C31 107.0(8) . . ?
C33 C32 C37 126.6(10) . . ?
C31 C32 C37 126.3(10) . . ?
C33 C32 Ir2 69.6(5) . . ?
C31 C32 Ir2 69.1(5) . . ?
C37 C32 Ir2 126.8(6) . . ?
C32 C33 C29 107.4(8) . . ?
C32 C33 C38 122.9(11) . . ?
C29 C33 C38 128.6(11) . . ?
C32 C33 Ir2 72.0(5) . . ?
C29 C33 Ir2 74.2(5) . . ?
C38 C33 Ir2 128.6(7) . . ?
F1 C39 F2 109.1(15) . . ?
F1 C39 F3 94.6(16) . . ?
F2 C39 F3 107.1(16) . . ?
F1 C39 S1 119.8(13) . . ?
F2 C39 S1 114.1(11) . . ?
F3 C39 S1 109.8(13) . . ?
F6 C40 F5 106.7(14) . . ?
F6 C40 F4 94.4(13) . . ?
F5 C40 F4 100.6(17) . . ?
F6 C40 S2 130.5(14) . . ?
F5 C40 S2 111.2(13) . . ?
F4 C40 S2 108.4(13) . . ?
S3 C41 C41 148(5) 2_665 2_665 ?
S3 C41 F9 79(2) 2_665 . ?
C41 C41 F9 112(3) 2_665 . ?
S3 C41 F8 67(2) 2_665 . ?
C41 C41 F8 82(3) 2_665 . ?
F9 C41 F8 115(2) . . ?
S3 C41 F7 88(3) 2_665 . ?
C41 C41 F7 113(3) 2_665 . ?
F9 C41 F7 112(2) . . ?
F8 C41 F7 119.8(19) . . ?
S3 C41 F8 152(3) 2_665 2_665 ?
C41 C41 F8 59(2) 2_665 2_665 ?
F9 C41 F8 82.3(17) . 2_665 ?
F8 C41 F8 141.3(15) . 2_665 ?
F7 C41 F8 79.4(19) . 2_665 ?
S3 C41 O8 60(2) 2_665 2_665 ?
C41 C41 O8 138(3) 2_665 2_665 ?
F9 C41 O8 101.5(19) . 2_665 ?
F8 C41 O8 106.2(17) . 2_665 ?
F7 C41 O8 27.5(15) . 2_665 ?
F8 C41 O8 103(2) 2_665 2_665 ?
S3 C41 O9 53.9(19) 2_665 2_665 ?
C41 C41 O9 141(3) 2_665 2_665 ?
F9 C41 O9 29.2(14) . 2_665 ?
F8 C41 O9 109.2(18) . 2_665 ?
F7 C41 O9 94(2) . 2_665 ?
F8 C41 O9 101.9(19) 2_665 2_665 ?
O8 C41 O9 76.0(17) 2_665 2_665 ?
S3 C41 S3 163(3) 2_665 . ?
C41 C41 S3 14(2) 2_665 . ?
F9 C41 S3 107.4(14) . . ?
F8 C41 S3 95.9(14) . . ?
F7 C41 S3 104.1(15) . . ?
F8 C41 S3 45.4(10) 2_665 . ?
O8 C41 S3 131.3(17) 2_665 . ?
O9 C41 S3 136.0(16) 2_665 . ?
Cl2 C42 Cl1 111.5(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
C7 N1 N2 C8 0.6(10) . . . . ?
Ir1 N1 N2 C8 -179.2(5) . . . . ?
C8 N3 N4 C7 3.4(10) . . . . ?
Ir2 N3 N4 C7 -179.1(5) . . . . ?
C41 S3 O7 F8 -15(4) 2_665 . . 2_665 ?
O9 S3 O7 F8 122(3) . . . 2_665 ?
O8 S3 O7 F8 -119(3) . . . 2_665 ?
F9 S3 O7 F8 73(4) 2_665 . . 2_665 ?
F7 S3 O7 F8 -88(3) 2_665 . . 2_665 ?
C41 S3 O7 F8 -9(2) . . . 2_665 ?
C41 S3 O8 F7 -5(5) 2_665 . . 2_665 ?
F8 S3 O8 F7 71(5) 2_665 . . 2_665 ?
O7 S3 O8 F7 118(4) . . . 2_665 ?
O9 S3 O8 F7 -103(4) . . . 2_665 ?
F9 S3 O8 F7 -71(4) 2_665 . . 2_665 ?
C41 S3 O8 F7 8(4) . . . 2_665 ?
F8 S3 O8 C41 76(3) 2_665 . . 2_665 ?
O7 S3 O8 C41 123(3) . . . 2_665 ?
O9 S3 O8 C41 -98(3) . . . 2_665 ?
F9 S3 O8 C41 -66(2) 2_665 . . 2_665 ?
F7 S3 O8 C41 5(5) 2_665 . . 2_665 ?
C41 S3 O8 C41 13(2) . . . 2_665 ?
C41 S3 O9 F9 26(4) 2_665 . . 2_665 ?
F8 S3 O9 F9 -55(6) 2_665 . . 2_665 ?
O7 S3 O9 F9 -117(4) . . . 2_665 ?
O8 S3 O9 F9 117(4) . . . 2_665 ?
F7 S3 O9 F9 88(4) 2_665 . . 2_665 ?
C41 S3 O9 F9 12(4) . . . 2_665 ?
F8 S3 O9 C41 -81(4) 2_665 . . 2_665 ?
O7 S3 O9 C41 -143(5) . . . 2_665 ?
O8 S3 O9 C41 91(3) . . . 2_665 ?
F9 S3 O9 C41 -26(4) 2_665 . . 2_665 ?
F7 S3 O9 C41 62(2) 2_665 . . 2_665 ?
C41 S3 O9 C41 -14(3) . . . 2_665 ?
C6 C1 C2 C3 -2.0(13) . . . . ?
Ir1 C1 C2 C3 179.2(7) . . . . ?
C1 C2 C3 C4 0.4(16) . . . . ?
C2 C3 C4 C5 0.3(17) . . . . ?
C3 C4 C5 C6 0.9(16) . . . . ?
C4 C5 C6 C1 -2.8(15) . . . . ?
C4 C5 C6 C7 -177.7(9) . . . . ?
C2 C1 C6 C5 3.3(13) . . . . ?
Ir1 C1 C6 C5 -177.8(7) . . . . ?
C2 C1 C6 C7 178.7(7) . . . . ?
Ir1 C1 C6 C7 -2.3(9) . . . . ?
N3 N4 C7 N1 -5.9(11) . . . . ?
N3 N4 C7 C6 178.1(7) . . . . ?
N2 N1 C7 N4 3.9(11) . . . . ?
Ir1 N1 C7 N4 -176.2(6) . . . . ?
N2 N1 C7 C6 -179.7(7) . . . . ?
Ir1 N1 C7 C6 0.1(9) . . . . ?
C5 C6 C7 N4 -6.8(13) . . . . ?
C1 C6 C7 N4 177.8(7) . . . . ?
C5 C6 C7 N1 176.8(8) . . . . ?
C1 C6 C7 N1 1.4(10) . . . . ?
N1 N2 C8 N3 -2.9(11) . . . . ?
N1 N2 C8 C9 177.7(7) . . . . ?
N4 N3 C8 N2 0.9(11) . . . . ?
Ir2 N3 C8 N2 -176.8(6) . . . . ?
N4 N3 C8 C9 -179.7(7) . . . . ?
Ir2 N3 C8 C9 2.6(8) . . . . ?
N2 C8 C9 C10 0.3(13) . . . . ?
N3 C8 C9 C10 -179.1(8) . . . . ?
N2 C8 C9 C14 176.0(7) . . . . ?
N3 C8 C9 C14 -3.4(10) . . . . ?
C14 C9 C10 C11 -0.3(14) . . . . ?
C8 C9 C10 C11 175.0(9) . . . . ?
C9 C10 C11 C12 1.0(15) . . . . ?
C10 C11 C12 C13 -1.4(15) . . . . ?
C11 C12 C13 C14 1.1(14) . . . . ?
C12 C13 C14 C9 -0.5(12) . . . . ?
C12 C13 C14 Ir2 -178.5(7) . . . . ?
C10 C9 C14 C13 0.1(12) . . . . ?
C8 C9 C14 C13 -175.7(7) . . . . ?
C10 C9 C14 Ir2 178.3(7) . . . . ?
C8 C9 C14 Ir2 2.6(9) . . . . ?
C18 N5 C15 C16 -0.9(11) . . . . ?
Ir1 N5 C15 C16 175.8(6) . . . . ?
C17 N6 C16 C15 -2.3(11) . . . . ?
Ir2 N6 C16 C15 -175.8(6) 2 . . . ?
N5 C15 C16 N6 1.6(12) . . . . ?
C16 N6 C17 C18 2.3(11) . . . . ?
Ir2 N6 C17 C18 175.8(5) 2 . . . ?
C15 N5 C18 C17 1.0(11) . . . . ?
Ir1 N5 C18 C17 -175.6(6) . . . . ?
N6 C17 C18 N5 -1.8(12) . . . . ?
C23 C19 C20 C21 0.2(9) . . . . ?
C24 C19 C20 C21 178.7(8) . . . . ?
Ir1 C19 C20 C21 58.0(6) . . . . ?
C23 C19 C20 C25 179.5(8) . . . . ?
C24 C19 C20 C25 -2.0(14) . . . . ?
Ir1 C19 C20 C25 -122.8(9) . . . . ?
C23 C19 C20 Ir1 -57.8(6) . . . . ?
C24 C19 C20 Ir1 120.7(9) . . . . ?
C19 C20 C21 C22 3.1(10) . . . . ?
C25 C20 C21 C22 -176.2(8) . . . . ?
Ir1 C20 C21 C22 63.5(6) . . . . ?
C19 C20 C21 C26 176.9(9) . . . . ?
C25 C20 C21 C26 -2.4(14) . . . . ?
Ir1 C20 C21 C26 -122.7(9) . . . . ?
C19 C20 C21 Ir1 -60.4(6) . . . . ?
C25 C20 C21 Ir1 120.3(9) . . . . ?
C20 C21 C22 C23 -5.2(9) . . . . ?
C26 C21 C22 C23 -178.9(9) . . . . ?
Ir1 C21 C22 C23 60.2(5) . . . . ?
C20 C21 C22 C27 174.8(9) . . . . ?
C26 C21 C22 C27 1.1(15) . . . . ?
Ir1 C21 C22 C27 -119.8(9) . . . . ?
C20 C21 C22 Ir1 -65.4(6) . . . . ?
C26 C21 C22 Ir1 120.9(10) . . . . ?
C21 C22 C23 C19 5.1(9) . . . . ?
C27 C22 C23 C19 -174.9(8) . . . . ?
Ir1 C22 C23 C19 65.7(5) . . . . ?
C21 C22 C23 C28 175.2(8) . . . . ?
C27 C22 C23 C28 -4.8(14) . . . . ?
Ir1 C22 C23 C28 -124.3(8) . . . . ?
C21 C22 C23 Ir1 -60.5(6) . . . . ?
C27 C22 C23 Ir1 119.5(9) . . . . ?
C20 C19 C23 C22 -3.3(9) . . . . ?
C24 C19 C23 C22 178.1(8) . . . . ?
Ir1 C19 C23 C22 -64.1(5) . . . . ?
C20 C19 C23 C28 -173.5(8) . . . . ?
C24 C19 C23 C28 8.0(13) . . . . ?
Ir1 C19 C23 C28 125.7(8) . . . . ?
C20 C19 C23 Ir1 60.8(6) . . . . ?
C24 C19 C23 Ir1 -117.8(8) . . . . ?
C33 C29 C30 C31 -0.5(9) . . . . ?
C34 C29 C30 C31 -179.1(8) . . . . ?
Ir2 C29 C30 C31 57.0(5) . . . . ?
C33 C29 C30 C35 177.0(8) . . . . ?
C34 C29 C30 C35 -1.6(14) . . . . ?
Ir2 C29 C30 C35 -125.5(9) . . . . ?
C33 C29 C30 Ir2 -57.5(5) . . . . ?
C34 C29 C30 Ir2 123.9(9) . . . . ?
C29 C30 C31 C32 5.0(9) . . . . ?
C35 C30 C31 C32 -172.5(8) . . . . ?
Ir2 C30 C31 C32 65.2(6) . . . . ?
C29 C30 C31 C36 171.6(9) . . . . ?
C35 C30 C31 C36 -5.9(14) . . . . ?
Ir2 C30 C31 C36 -128.2(10) . . . . ?
C29 C30 C31 Ir2 -60.2(6) . . . . ?
C35 C30 C31 Ir2 122.3(9) . . . . ?
C30 C31 C32 C33 -7.6(9) . . . . ?
C36 C31 C32 C33 -174.0(9) . . . . ?
Ir2 C31 C32 C33 59.5(6) . . . . ?
C30 C31 C32 C37 171.9(8) . . . . ?
C36 C31 C32 C37 5.5(15) . . . . ?
Ir2 C31 C32 C37 -121.0(9) . . . . ?
C30 C31 C32 Ir2 -67.1(6) . . . . ?
C36 C31 C32 Ir2 126.5(10) . . . . ?
C31 C32 C33 C29 7.2(9) . . . . ?
C37 C32 C33 C29 -172.3(8) . . . . ?
Ir2 C32 C33 C29 66.3(5) . . . . ?
C31 C32 C33 C38 176.0(8) . . . . ?
C37 C32 C33 C38 -3.5(14) . . . . ?
Ir2 C32 C33 C38 -124.9(9) . . . . ?
C31 C32 C33 Ir2 -59.2(6) . . . . ?
C37 C32 C33 Ir2 121.3(9) . . . . ?
C30 C29 C33 C32 -4.2(9) . . . . ?
C34 C29 C33 C32 174.5(8) . . . . ?
Ir2 C29 C33 C32 -64.9(6) . . . . ?
C30 C29 C33 C38 -172.2(9) . . . . ?
C34 C29 C33 C38 6.6(14) . . . . ?
Ir2 C29 C33 C38 127.2(10) . . . . ?
C30 C29 C33 Ir2 60.7(6) . . . . ?
C34 C29 C33 Ir2 -120.6(8) . . . . ?
O1 S1 C39 F1 178.6(16) . . . . ?
O3 S1 C39 F1 58(2) . . . . ?
O2 S1 C39 F1 -64(2) . . . . ?
O1 S1 C39 F2 -49.5(16) . . . . ?
O3 S1 C39 F2 -170.4(17) . . . . ?
O2 S1 C39 F2 67.9(19) . . . . ?
O1 S1 C39 F3 70.8(15) . . . . ?
O3 S1 C39 F3 -50.1(18) . . . . ?
O2 S1 C39 F3 -171.8(18) . . . . ?
O6 S2 C40 F6 -173.0(19) . . . . ?
O4 S2 C40 F6 -49(2) . . . . ?
O5 S2 C40 F6 69(2) . . . . ?
O6 S2 C40 F5 49.6(17) . . . . ?
O4 S2 C40 F5 174.1(17) . . . . ?
O5 S2 C40 F5 -68.1(17) . . . . ?
O6 S2 C40 F4 -60.0(17) . . . . ?
O4 S2 C40 F4 64.4(17) . . . . ?
O5 S2 C40 F4 -177.8(15) . . . . ?
O9 F9 C41 S3 -27(5) 2_665 . . 2_665 ?
O9 F9 C41 C41 -176(5) 2_665 . . 2_665 ?
S3 F9 C41 C41 -149(5) 2_665 . . 2_665 ?
O9 F9 C41 F8 -85(4) 2_665 . . . ?
S3 F9 C41 F8 -58(2) 2_665 . . . ?
O9 F9 C41 F7 56(4) 2_665 . . . ?
S3 F9 C41 F7 83(3) 2_665 . . . ?
O9 F9 C41 F8 132(4) 2_665 . . 2_665 ?
S3 F9 C41 F8 158(3) 2_665 . . 2_665 ?
O9 F9 C41 O8 30(4) 2_665 . . 2_665 ?
S3 F9 C41 O8 56(2) 2_665 . . 2_665 ?
S3 F9 C41 O9 27(5) 2_665 . . 2_665 ?
O9 F9 C41 S3 170(4) 2_665 . . . ?
S3 F9 C41 S3 -163(3) 2_665 . . . ?
O7 F8 C41 S3 13(3) 2_665 . . 2_665 ?
C41 F8 C41 S3 -175(4) 2_665 . . 2_665 ?
O7 F8 C41 C41 -172(3) 2_665 . . 2_665 ?
S3 F8 C41 C41 175(4) 2_665 . . 2_665 ?
O7 F8 C41 F9 78(3) 2_665 . . . ?
S3 F8 C41 F9 65(2) 2_665 . . . ?
C41 F8 C41 F9 -110(3) 2_665 . . . ?
O7 F8 C41 F7 -60(3) 2_665 . . . ?
S3 F8 C41 F7 -73(3) 2_665 . . . ?
C41 F8 C41 F7 112(3) 2_665 . . . ?
O7 F8 C41 F8 -172(3) 2_665 . . 2_665 ?
S3 F8 C41 F8 175(4) 2_665 . . 2_665 ?
C41 F8 C41 F8 -0.001(1) 2_665 . . 2_665 ?
O7 F8 C41 O8 -33(3) 2_665 . . 2_665 ?
S3 F8 C41 O8 -46(2) 2_665 . . 2_665 ?
C41 F8 C41 O8 138(3) 2_665 . . 2_665 ?
O7 F8 C41 O9 47(3) 2_665 . . 2_665 ?
S3 F8 C41 O9 34.0(19) 2_665 . . 2_665 ?
C41 F8 C41 O9 -141(3) 2_665 . . 2_665 ?
O7 F8 C41 S3 -170(3) 2_665 . . . ?
S3 F8 C41 S3 177(2) 2_665 . . . ?
C41 F8 C41 S3 2.0(18) 2_665 . . . ?
O8 F7 C41 S3 5(5) 2_665 . . 2_665 ?
O8 F7 C41 C41 160(5) 2_665 . . 2_665 ?
S3 F7 C41 C41 155(5) 2_665 . . 2_665 ?
O8 F7 C41 F9 -73(5) 2_665 . . . ?
S3 F7 C41 F9 -78(2) 2_665 . . . ?
O8 F7 C41 F8 66(5) 2_665 . . . ?
S3 F7 C41 F8 61(2) 2_665 . . . ?
O8 F7 C41 F8 -150(5) 2_665 . . 2_665 ?
S3 F7 C41 F8 -155(3) 2_665 . . 2_665 ?
S3 F7 C41 O8 -5(5) 2_665 . . 2_665 ?
O8 F7 C41 O9 -49(5) 2_665 . . 2_665 ?
S3 F7 C41 O9 -53.5(19) 2_665 . . 2_665 ?
O8 F7 C41 S3 172(4) 2_665 . . . ?
S3 F7 C41 S3 167(3) 2_665 . . . ?
C41 S3 C41 S3 -0.01(4) 2_665 . . 2_665 ?
F8 S3 C41 S3 -170(9) 2_665 . . 2_665 ?
O7 S3 C41 S3 -163(8) . . . 2_665 ?
O9 S3 C41 S3 53(8) . . . 2_665 ?
O8 S3 C41 S3 -46(8) . . . 2_665 ?
F9 S3 C41 S3 60(7) 2_665 . . 2_665 ?
F7 S3 C41 S3 -42(8) 2_665 . . 2_665 ?
F8 S3 C41 C41 -170(9) 2_665 . . 2_665 ?
O7 S3 C41 C41 -163(8) . . . 2_665 ?
O9 S3 C41 C41 53(8) . . . 2_665 ?
O8 S3 C41 C41 -46(8) . . . 2_665 ?
F9 S3 C41 C41 60(7) 2_665 . . 2_665 ?
F7 S3 C41 C41 -42(8) 2_665 . . 2_665 ?
C41 S3 C41 F9 111(8) 2_665 . . . ?
F8 S3 C41 F9 -60(2) 2_665 . . . ?
O7 S3 C41 F9 -53(2) . . . . ?
O9 S3 C41 F9 164(3) . . . . ?
O8 S3 C41 F9 64(2) . . . . ?
F9 S3 C41 F9 170.6(18) 2_665 . . . ?
F7 S3 C41 F9 68(2) 2_665 . . . ?
C41 S3 C41 F8 -8(7) 2_665 . . . ?
F8 S3 C41 F8 -178.3(16) 2_665 . . . ?
O7 S3 C41 F8 -171(2) . . . . ?
O9 S3 C41 F8 45(2) . . . . ?
O8 S3 C41 F8 -54.2(19) . . . . ?
F9 S3 C41 F8 52.0(16) 2_665 . . . ?
F7 S3 C41 F8 -50.2(16) 2_665 . . . ?
C41 S3 C41 F7 -131(8) 2_665 . . . ?
F8 S3 C41 F7 59(2) 2_665 . . . ?
O7 S3 C41 F7 66(2) . . . . ?
O9 S3 C41 F7 -78(2) . . . . ?
O8 S3 C41 F7 -177(3) . . . . ?
F9 S3 C41 F7 -71(2) 2_665 . . . ?
F7 S3 C41 F7 -173.0(14) 2_665 . . . ?
C41 S3 C41 F8 170(9) 2_665 . . 2_665 ?
O7 S3 C41 F8 6.9(19) . . . 2_665 ?
O9 S3 C41 F8 -137(2) . . . 2_665 ?
O8 S3 C41 F8 124(2) . . . 2_665 ?
F9 S3 C41 F8 -130(2) 2_665 . . 2_665 ?
F7 S3 C41 F8 128.1(19) 2_665 . . 2_665 ?
C41 S3 C41 O8 -126(8) 2_665 . . 2_665 ?
F8 S3 C41 O8 64(2) 2_665 . . 2_665 ?
O7 S3 C41 O8 71(3) . . . 2_665 ?
O9 S3 C41 O8 -73(3) . . . 2_665 ?
O8 S3 C41 O8 -171.9(16) . . . 2_665 ?
F9 S3 C41 O8 -66(3) 2_665 . . 2_665 ?
F7 S3 C41 O8 -168(3) 2_665 . . 2_665 ?
C41 S3 C41 O9 118(9) 2_665 . . 2_665 ?
F8 S3 C41 O9 -53(3) 2_665 . . 2_665 ?
O7 S3 C41 O9 -46(3) . . . 2_665 ?
O9 S3 C41 O9 170.5(19) . . . 2_665 ?
O8 S3 C41 O9 72(3) . . . 2_665 ?
F9 S3 C41 O9 178(3) 2_665 . . 2_665 ?
F7 S3 C41 O9 75(3) 2_665 . . 2_665 ?

_refine_diff_density_max         1.797
_refine_diff_density_min         -1.724
_refine_diff_density_rms         0.195

####################################################################### 
# 
# 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_3a
_database_code_depnum_ccdc_archive 'CCDC 1580684'
_audit_update_record             
;
2018-05-08 deposited with the CCDC.
2018-05-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C106 H150 Cl6 F18 N10 O22 Rh4 S6'
_chemical_formula_weight         3075.05

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh 0.0927 3.6045 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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                   14.5885(5)
_cell_length_b                   25.6240(9)
_cell_length_c                   17.9554(7)
_cell_angle_alpha                90
_cell_angle_beta                 91.106(2)
_cell_angle_gamma                90
_cell_volume                     6710.8(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9985
_cell_measurement_theta_min      3.01
_cell_measurement_theta_max      71.61

_exptl_crystal_description       cubic
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_F_000             3144
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    6.660
_shelx_estimated_absorpt_T_min   0.176
_shelx_estimated_absorpt_T_max   0.240
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.048
_exptl_absorpt_correction_T_max  0.171
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\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            34648
_diffrn_reflns_av_unetI/netI     0.0678
_diffrn_reflns_av_R_equivalents  0.0690
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.005
_diffrn_reflns_theta_max         69.996
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measured_fraction_theta_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_point_group_measured_fraction_full 0.963
_reflns_number_total             12017
_reflns_number_gt                8917
_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-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 In asymmetric unit of this data, 37 ISOR, 1 SIMU, 2 DELU 
 and 20 DFIX instructions were used to restrain anions, 
 cations, ligands and Cp* fragments so that there were 286 
 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)+(0.1320P)²+38.3612P] 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         12017
_refine_ls_number_parameters     791
_refine_ls_number_restraints     286
_refine_ls_R_factor_all          0.1131
_refine_ls_R_factor_gt           0.0865
_refine_ls_wR_factor_ref         0.2473
_refine_ls_wR_factor_gt          0.2241
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.30719(4) 0.55474(2) 1.07469(3) 0.03553(18) Uani 1 1 d . . . . .
Rh2 Rh 0.11729(4) 0.44373(2) 0.75645(3) 0.03563(18) Uani 1 1 d . . . . .
Cl1 Cl 0.2770(4) 0.2120(2) 0.8117(3) 0.1387(19) Uani 1 1 d . . . . .
N1 N 0.3207(4) 0.4743(2) 1.0957(3) 0.0321(12) Uani 1 1 d . U . . .
N2 N 0.1739(4) 0.5488(2) 1.1162(3) 0.0349(13) Uani 1 1 d . U . . .
N3 N 0.0048(4) 0.5523(2) 1.1833(4) 0.0362(13) Uani 1 1 d . U . . .
N4 N 0.3551(6) 0.2023(3) 0.9520(5) 0.067(2) Uani 1 1 d D . . . .
N5 N 0.0443(7) 0.6440(4) 0.6769(5) 0.080(3) Uani 1 1 d D U . . .
H5 H 0.0786 0.6256 0.7179 0.097 Uiso 1 1 calc R U . . .
O1 O 0.1039(4) 0.5251(2) 0.7403(3) 0.0442(13) Uani 1 1 d . . . . .
O2 O 0.1493(5) 0.6012(2) 0.7843(4) 0.0572(16) Uani 1 1 d . . . . .
O3 O 0.2523(7) 0.4427(3) 0.4371(5) 0.084(2) Uani 1 1 d . . . . .
O4 O 0.1502(8) 0.5043(5) 0.3838(6) 0.123(4) Uani 1 1 d . . . . .
O5 O 0.2843(7) 0.4802(4) 0.3185(4) 0.099(3) Uani 1 1 d . . . . .
O6 O -0.0354(5) 0.3064(3) -0.0691(5) 0.078(2) Uani 1 1 d . . . . .
O7 O 0.1213(7) 0.3217(5) -0.0340(5) 0.124(4) Uani 1 1 d . U . . .
O8 O 0.0653(7) 0.2372(4) -0.0292(7) 0.119(4) Uani 1 1 d . U . . .
O9 O 0.4680(14) 0.7285(8) 0.2347(7) 0.246(10) Uani 1 1 d D U . . .
O10 O 0.5265(11) 0.7918(6) 0.3227(11) 0.203(7) Uani 1 1 d D U . . .
O11 O 0.5517(14) 0.7033(7) 0.3343(10) 0.265(11) Uani 1 1 d D U . . .
S1 S 0.2425(2) 0.48465(11) 0.38802(13) 0.0645(7) Uani 1 1 d . . . . .
S2 S 0.04398(18) 0.29104(10) -0.02660(14) 0.0607(6) Uani 1 1 d . . . . .
S3 S 0.5015(3) 0.7456(2) 0.3078(2) 0.1135(14) Uani 1 1 d D . . . .
F1 F 0.2729(10) 0.5473(4) 0.4977(6) 0.167(5) Uani 1 1 d D U . . .
F2 F 0.3935(10) 0.5220(7) 0.4418(10) 0.228(8) Uani 1 1 d D U . . .
F3 F 0.3043(11) 0.5783(4) 0.3974(7) 0.186(5) Uani 1 1 d D U . . .
F4 F 0.0821(9) 0.2899(5) 0.1140(5) 0.164(5) Uani 1 1 d . U . . .
F5 F -0.0626(11) 0.2729(9) 0.0806(8) 0.243(9) Uani 1 1 d . U . . .
F6 F -0.0095(12) 0.3502(6) 0.0774(7) 0.205(6) Uani 1 1 d . U . . .
F7 F 0.3343(8) 0.7671(7) 0.3307(8) 0.206(7) Uani 1 1 d D U . . .
F8 F 0.3600(16) 0.6887(7) 0.3534(10) 0.272(9) Uani 1 1 d D U . . .
F9 F 0.3994(11) 0.7418(7) 0.4292(6) 0.219(7) Uani 1 1 d D U . . .
C1 C 0.3551(5) 0.4534(3) 1.1584(4) 0.0396(17) Uani 1 1 d . . . . .
H1 H 0.3812 0.4762 1.1948 0.048 Uiso 1 1 calc R U . . .
C2 C 0.3547(6) 0.4007(3) 1.1730(5) 0.0475(19) Uani 1 1 d . . . . .
H2 H 0.3810 0.3874 1.2179 0.057 Uiso 1 1 calc R U . . .
C3 C 0.3152(6) 0.3675(4) 1.1208(5) 0.053(2) Uani 1 1 d . . . . .
H3 H 0.3126 0.3310 1.1297 0.063 Uiso 1 1 calc R U . . .
C4 C 0.2795(6) 0.3887(3) 1.0550(4) 0.0433(18) Uani 1 1 d . . . . .
H4 H 0.2524 0.3664 1.0185 0.052 Uiso 1 1 calc R U . . .
C5 C 0.2830(5) 0.4417(3) 1.0423(4) 0.0346(15) Uani 1 1 d . . . . .
C6 C 0.2494(5) 0.4697(3) 0.9761(4) 0.0333(15) Uani 1 1 d . U . . .
C7 C 0.2562(5) 0.5239(3) 0.9772(4) 0.0339(15) Uani 1 1 d . U . . .
C8 C 0.2224(5) 0.5510(3) 0.9157(4) 0.0394(17) Uani 1 1 d . . . . .
H8 H 0.2242 0.5880 0.9154 0.047 Uiso 1 1 calc R U . . .
C9 C 0.1857(5) 0.5243(3) 0.8542(4) 0.0379(16) Uani 1 1 d . . . . .
C10 C 0.1815(5) 0.4707(3) 0.8517(4) 0.0354(15) Uani 1 1 d . U . . .
C11 C 0.2133(5) 0.4428(3) 0.9131(4) 0.0338(15) Uani 1 1 d . U . . .
H11 H 0.2110 0.4058 0.9129 0.041 Uiso 1 1 calc R U . . .
C12 C 0.1443(6) 0.5533(3) 0.7895(5) 0.0452(19) Uani 1 1 d . . . . .
C13 C 0.1609(5) 0.5282(3) 1.1834(4) 0.0398(17) Uani 1 1 d . . . . .
H13 H 0.2113 0.5122 1.2089 0.048 Uiso 1 1 calc R U . . .
C14 C 0.0783(5) 0.5291(3) 1.2166(4) 0.0404(17) Uani 1 1 d . U . . .
H14 H 0.0718 0.5133 1.2640 0.048 Uiso 1 1 calc R U . . .
C15 C 0.0172(5) 0.5735(3) 1.1169(4) 0.0396(16) Uani 1 1 d . U . . .
H15 H -0.0329 0.5903 1.0922 0.047 Uiso 1 1 calc R U . . .
C16 C 0.1012(5) 0.5718(3) 1.0828(4) 0.0394(16) Uani 1 1 d . . . . .
H16 H 0.1077 0.5871 1.0350 0.047 Uiso 1 1 calc R U . . .
C17 C 0.4057(6) 0.6081(3) 1.0269(5) 0.052(2) Uani 1 1 d . . . . .
C18 C 0.3306(6) 0.6369(3) 1.0561(6) 0.055(2) Uani 1 1 d . . . . .
C19 C 0.3320(6) 0.6298(3) 1.1360(6) 0.057(2) Uani 1 1 d . . . . .
C20 C 0.4039(5) 0.5959(3) 1.1541(5) 0.0455(19) Uani 1 1 d . . . . .
C21 C 0.4473(5) 0.5806(3) 1.0874(5) 0.0437(18) Uani 1 1 d . U . . .
C22 C 0.4357(7) 0.6095(4) 0.9479(6) 0.067(3) Uani 1 1 d . U . . .
H22A H 0.4775 0.6390 0.9410 0.101 Uiso 1 1 calc R U . . .
H22B H 0.3820 0.6136 0.9148 0.101 Uiso 1 1 calc R U . . .
H22C H 0.4674 0.5769 0.9360 0.101 Uiso 1 1 calc R U . . .
C23 C 0.2699(9) 0.6758(4) 1.0143(8) 0.083(4) Uani 1 1 d . . . . .
H23A H 0.2726 0.6690 0.9607 0.124 Uiso 1 1 calc R U . . .
H23B H 0.2915 0.7113 1.0247 0.124 Uiso 1 1 calc R U . . .
H23C H 0.2065 0.6722 1.0307 0.124 Uiso 1 1 calc R U . . .
C24 C 0.2671(7) 0.6546(5) 1.1893(7) 0.081(4) Uani 1 1 d . . . . .
H24A H 0.2653 0.6339 1.2352 0.122 Uiso 1 1 calc R U . . .
H24B H 0.2056 0.6561 1.1665 0.122 Uiso 1 1 calc R U . . .
H24C H 0.2880 0.6900 1.2011 0.122 Uiso 1 1 calc R U . . .
C25 C 0.4344(7) 0.5811(5) 1.2316(5) 0.065(3) Uani 1 1 d . . . . .
H25A H 0.4675 0.6104 1.2546 0.097 Uiso 1 1 calc R U . . .
H25B H 0.4750 0.5506 1.2294 0.097 Uiso 1 1 calc R U . . .
H25C H 0.3807 0.5726 1.2612 0.097 Uiso 1 1 calc R U . . .
C26 C 0.5304(6) 0.5471(4) 1.0846(6) 0.058(2) Uani 1 1 d . U . . .
H26A H 0.5846 0.5678 1.0987 0.087 Uiso 1 1 calc R U . . .
H26B H 0.5373 0.5336 1.0340 0.087 Uiso 1 1 calc R U . . .
H26C H 0.5242 0.5179 1.1194 0.087 Uiso 1 1 calc R U . . .
C27 C 0.1325(6) 0.3623(3) 0.7289(4) 0.0451(18) Uani 1 1 d . U . . .
C28 C 0.0712(6) 0.3851(3) 0.6713(5) 0.0468(19) Uani 1 1 d . U . . .
C29 C 0.1184(6) 0.4245(4) 0.6349(4) 0.049(2) Uani 1 1 d . U . . .
C30 C 0.2103(6) 0.4266(4) 0.6689(5) 0.054(2) Uani 1 1 d . U . . .
C31 C 0.2188(6) 0.3881(3) 0.7237(5) 0.0461(19) Uani 1 1 d . U . . .
C32 C 0.1081(9) 0.3158(4) 0.7755(6) 0.068(3) Uani 1 1 d . . . . .
H32A H 0.1174 0.2838 0.7468 0.102 Uiso 1 1 calc R U . . .
H32B H 0.0437 0.3182 0.7897 0.102 Uiso 1 1 calc R U . . .
H32C H 0.1472 0.3151 0.8205 0.102 Uiso 1 1 calc R U . . .
C33 C -0.0257(7) 0.3682(5) 0.6568(6) 0.071(3) Uani 1 1 d . . . . .
H33A H -0.0606 0.3971 0.6345 0.106 Uiso 1 1 calc R U . . .
H33B H -0.0536 0.3580 0.7038 0.106 Uiso 1 1 calc R U . . .
H33C H -0.0264 0.3384 0.6225 0.106 Uiso 1 1 calc R U . . .
C34 C 0.0838(9) 0.4592(5) 0.5761(5) 0.078(3) Uani 1 1 d . . . . .
H34A H 0.1012 0.4455 0.5274 0.116 Uiso 1 1 calc R U . . .
H34B H 0.1101 0.4941 0.5831 0.116 Uiso 1 1 calc R U . . .
H34C H 0.0168 0.4613 0.5784 0.116 Uiso 1 1 calc R U . . .
C35 C 0.2838(8) 0.4628(5) 0.6431(7) 0.081(4) Uani 1 1 d . U . . .
H35A H 0.2579 0.4977 0.6353 0.122 Uiso 1 1 calc R U . . .
H35B H 0.3085 0.4499 0.5962 0.122 Uiso 1 1 calc R U . . .
H35C H 0.3331 0.4646 0.6808 0.122 Uiso 1 1 calc R U . . .
C36 C 0.3033(7) 0.3722(5) 0.7666(6) 0.071(3) Uani 1 1 d . . . . .
H36A H 0.3470 0.3562 0.7327 0.106 Uiso 1 1 calc R U . . .
H36B H 0.2869 0.3469 0.8051 0.106 Uiso 1 1 calc R U . . .
H36C H 0.3311 0.4030 0.7902 0.106 Uiso 1 1 calc R U . . .
C37 C 0.3082(13) 0.5341(6) 0.4350(7) 0.117(6) Uani 1 1 d D . . . .
C38 C 0.0141(17) 0.3026(10) 0.0667(12) 0.143(7) Uani 1 1 d . U . . .
C39 C 0.3940(11) 0.7349(7) 0.3555(8) 0.133(7) Uani 1 1 d D U . . .
C40 C 0.3602(11) 0.1847(6) 0.8701(8) 0.106(5) Uani 1 1 d . . . . .
H40A H 0.3542 0.1462 0.8682 0.128 Uiso 1 1 calc R U . . .
H40B H 0.4213 0.1938 0.8511 0.128 Uiso 1 1 calc R U . . .
C41 C 0.3544(8) 0.2604(4) 0.9570(6) 0.071(3) Uani 1 1 d . . . . .
H41A H 0.3525 0.2698 1.0104 0.085 Uiso 1 1 calc R U . . .
H41B H 0.2964 0.2729 0.9336 0.085 Uiso 1 1 calc R U . . .
C42 C 0.4312(9) 0.2904(5) 0.9231(7) 0.083(4) Uani 1 1 d . . . . .
H42A H 0.4888 0.2820 0.9494 0.124 Uiso 1 1 calc R U . . .
H42B H 0.4190 0.3279 0.9274 0.124 Uiso 1 1 calc R U . . .
H42C H 0.4360 0.2810 0.8704 0.124 Uiso 1 1 calc R U . . .
C43 C 0.4374(9) 0.1814(5) 0.9912(8) 0.089(4) Uani 1 1 d . . . . .
H43A H 0.4403 0.1968 1.0417 0.107 Uiso 1 1 calc R U . . .
H43B H 0.4922 0.1935 0.9645 0.107 Uiso 1 1 calc R U . . .
C44 C 0.4431(11) 0.1235(6) 0.9988(12) 0.141(8) Uani 1 1 d . . . . .
H44A H 0.4223 0.1070 0.9523 0.211 Uiso 1 1 calc R U . . .
H44B H 0.4042 0.1120 1.0396 0.211 Uiso 1 1 calc R U . . .
H44C H 0.5068 0.1133 1.0097 0.211 Uiso 1 1 calc R U . . .
C45 C 0.2658(9) 0.1820(6) 0.9858(10) 0.108(5) Uani 1 1 d D . . . .
H45A H 0.2638 0.1437 0.9794 0.129 Uiso 1 1 calc R U . . .
H45B H 0.2135 0.1968 0.9569 0.129 Uiso 1 1 calc R U . . .
C46 C 0.2520(10) 0.1946(7) 1.0689(9) 0.127(7) Uani 1 1 d D . . . .
H46A H 0.3057 0.1828 1.0980 0.190 Uiso 1 1 calc R U . . .
H46B H 0.1972 0.1766 1.0863 0.190 Uiso 1 1 calc R U . . .
H46C H 0.2445 0.2323 1.0752 0.190 Uiso 1 1 calc R U . . .
C47 C -0.0445(11) 0.6172(6) 0.6668(9) 0.109(4) Uani 1 1 d . U . . .
H47A H -0.0343 0.5822 0.6453 0.131 Uiso 1 1 calc R U . . .
H47B H -0.0837 0.6373 0.6315 0.131 Uiso 1 1 calc R U . . .
C48 C -0.0935(9) 0.6117(6) 0.7418(9) 0.103(5) Uani 1 1 d . . . . .
H48A H -0.0550 0.5915 0.7765 0.155 Uiso 1 1 calc R U . . .
H48B H -0.1521 0.5937 0.7338 0.155 Uiso 1 1 calc R U . . .
H48C H -0.1047 0.6464 0.7626 0.155 Uiso 1 1 calc R U . . .
C49 C 0.0375(12) 0.6975(6) 0.6977(9) 0.110(4) Uani 1 1 d . U . . .
H49A H -0.0088 0.7004 0.7371 0.132 Uiso 1 1 calc R U . . .
H49B H 0.0141 0.7174 0.6541 0.132 Uiso 1 1 calc R U . . .
C50 C 0.1251(11) 0.7237(5) 0.7258(10) 0.110(5) Uani 1 1 d . . . . .
H50A H 0.1106 0.7582 0.7460 0.165 Uiso 1 1 calc R U . . .
H50B H 0.1676 0.7276 0.6846 0.165 Uiso 1 1 calc R U . . .
H50C H 0.1536 0.7023 0.7651 0.165 Uiso 1 1 calc R U . . .
C51 C 0.1019(14) 0.6438(8) 0.6128(10) 0.138(4) Uani 1 1 d D U . . .
H51A H 0.1642 0.6538 0.6302 0.166 Uiso 1 1 calc R U . . .
H51B H 0.0797 0.6720 0.5794 0.166 Uiso 1 1 calc R U . . .
C52 C 0.1116(19) 0.5963(10) 0.5667(14) 0.213(10) Uani 1 1 d D U . . .
H52A H 0.0532 0.5774 0.5648 0.319 Uiso 1 1 calc R U . . .
H52B H 0.1593 0.5739 0.5886 0.319 Uiso 1 1 calc R U . . .
H52C H 0.1287 0.6063 0.5161 0.319 Uiso 1 1 calc R U . . .
C53 C 0.3687(18) 0.6211(9) 0.7142(13) 0.212(12) Uani 1 1 d D U . . .
H53A H 0.3928 0.6447 0.7536 0.255 Uiso 1 1 calc R U . . .
H53B H 0.3069 0.6101 0.7296 0.255 Uiso 1 1 calc R U . . .
Cl2 Cl 0.4392(8) 0.5642(4) 0.7159(8) 0.321(6) Uani 1 1 d D U . . .
Cl3 Cl 0.3536(4) 0.6601(4) 0.6302(5) 0.239(4) Uani 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 2.048(7) . ?
Rh1 N2 2.102(6) . ?
Rh1 N1 2.104(6) . ?
Rh1 C21 2.156(7) . ?
Rh1 C18 2.159(8) . ?
Rh1 C17 2.172(8) . ?
Rh1 C19 2.241(8) . ?
Rh1 C20 2.248(7) . ?
Rh2 C10 2.054(7) . ?
Rh2 N3 2.103(6) 3_567 ?
Rh2 O1 2.113(6) . ?
Rh2 C30 2.142(8) . ?
Rh2 C31 2.146(8) . ?
Rh2 C27 2.156(8) . ?
Rh2 C29 2.238(8) . ?
Rh2 C28 2.238(8) . ?
Cl1 C40 1.736(15) . ?
N1 C1 1.336(10) . ?
N1 C5 1.378(9) . ?
N2 C13 1.334(10) . ?
N2 C16 1.345(10) . ?
N3 C15 1.327(10) . ?
N3 C14 1.354(9) . ?
N3 Rh2 2.103(6) 3_567 ?
N4 C43 1.481(14) . ?
N4 C41 1.491(13) . ?
N4 C45 1.537(14) . ?
N4 C40 1.541(16) . ?
N5 C49 1.426(17) . ?
N5 C51 1.436(17) . ?
N5 C47 1.474(18) . ?
O1 C12 1.277(10) . ?
O2 C12 1.233(9) . ?
O3 S1 1.396(8) . ?
O4 S1 1.439(11) . ?
O5 S1 1.404(9) . ?
O6 S2 1.429(8) . ?
O7 S2 1.382(9) . ?
O8 S2 1.415(9) . ?
O9 S3 1.459(12) . ?
O10 S3 1.267(12) . ?
O11 S3 1.386(12) . ?
S1 C37 1.790(16) . ?
S2 C38 1.76(2) . ?
S3 C39 1.822(14) . ?
F1 C37 1.292(14) . ?
F2 C37 1.287(15) . ?
F3 C37 1.317(14) . ?
F4 C38 1.33(2) . ?
F5 C38 1.38(3) . ?
F6 C38 1.28(2) . ?
F7 C39 1.274(15) . ?
F8 C39 1.286(15) . ?
F9 C39 1.335(14) . ?
C1 C2 1.377(11) . ?
C2 C3 1.382(12) . ?
C3 C4 1.393(11) . ?
C4 C5 1.377(11) . ?
C5 C6 1.465(10) . ?
C6 C7 1.392(10) . ?
C6 C11 1.417(10) . ?
C7 C8 1.387(11) . ?
C8 C9 1.396(11) . ?
C9 C10 1.375(10) . ?
C9 C12 1.497(11) . ?
C10 C11 1.386(10) . ?
C13 C14 1.354(11) . ?
C15 C16 1.382(11) . ?
C17 C21 1.421(13) . ?
C17 C18 1.429(13) . ?
C17 C22 1.493(13) . ?
C18 C19 1.445(14) . ?
C18 C23 1.521(14) . ?
C19 C20 1.396(13) . ?
C19 C24 1.501(13) . ?
C20 C21 1.420(11) . ?
C20 C25 1.501(13) . ?
C21 C26 1.488(12) . ?
C27 C31 1.426(12) . ?
C27 C28 1.476(12) . ?
C27 C32 1.503(13) . ?
C28 C29 1.391(13) . ?
C28 C33 1.496(13) . ?
C29 C34 1.464(13) . ?
C29 C30 1.464(13) . ?
C30 C31 1.397(13) . ?
C30 C35 1.500(14) . ?
C31 C36 1.498(12) . ?
C41 C42 1.497(15) . ?
C43 C44 1.493(19) . ?
C45 C46 1.544(18) . ?
C47 C48 1.54(2) . ?
C49 C50 1.52(2) . ?
C51 C52 1.479(10) . ?
C53 Cl2 1.784(17) . ?
C53 Cl3 1.819(16) . ?

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 N2 87.2(3) . . ?
C7 Rh1 N1 78.8(3) . . ?
N2 Rh1 N1 87.1(2) . . ?
C7 Rh1 C21 122.5(3) . . ?
N2 Rh1 C21 150.0(3) . . ?
N1 Rh1 C21 101.3(3) . . ?
C7 Rh1 C18 107.5(3) . . ?
N2 Rh1 C18 106.0(3) . . ?
N1 Rh1 C18 165.5(3) . . ?
C21 Rh1 C18 64.2(3) . . ?
C7 Rh1 C17 97.9(3) . . ?
N2 Rh1 C17 144.1(3) . . ?
N1 Rh1 C17 128.8(3) . . ?
C21 Rh1 C17 38.3(3) . . ?
C18 Rh1 C17 38.5(4) . . ?
C7 Rh1 C19 143.5(4) . . ?
N2 Rh1 C19 91.7(3) . . ?
N1 Rh1 C19 137.6(3) . . ?
C21 Rh1 C19 62.7(3) . . ?
C18 Rh1 C19 38.3(4) . . ?
C17 Rh1 C19 63.4(4) . . ?
C7 Rh1 C20 159.4(3) . . ?
N2 Rh1 C20 112.5(3) . . ?
N1 Rh1 C20 106.9(3) . . ?
C21 Rh1 C20 37.6(3) . . ?
C18 Rh1 C20 62.8(3) . . ?
C17 Rh1 C20 62.9(3) . . ?
C19 Rh1 C20 36.2(3) . . ?
C10 Rh2 N3 86.1(3) . 3_567 ?
C10 Rh2 O1 79.7(3) . . ?
N3 Rh2 O1 86.9(2) 3_567 . ?
C10 Rh2 C30 113.3(3) . . ?
N3 Rh2 C30 160.3(3) 3_567 . ?
O1 Rh2 C30 99.2(3) . . ?
C10 Rh2 C31 98.4(3) . . ?
N3 Rh2 C31 140.2(3) 3_567 . ?
O1 Rh2 C31 132.8(3) . . ?
C30 Rh2 C31 38.0(3) . . ?
C10 Rh2 C27 118.0(3) . . ?
N3 Rh2 C27 104.9(3) 3_567 . ?
O1 Rh2 C27 158.8(3) . . ?
C30 Rh2 C27 64.1(3) . . ?
C31 Rh2 C27 38.7(3) . . ?
C10 Rh2 C29 151.0(3) . . ?
N3 Rh2 C29 122.3(3) 3_567 . ?
O1 Rh2 C29 94.9(3) . . ?
C30 Rh2 C29 39.0(3) . . ?
C31 Rh2 C29 64.4(3) . . ?
C27 Rh2 C29 63.9(3) . . ?
C10 Rh2 C28 157.1(3) . . ?
N3 Rh2 C28 97.9(3) 3_567 . ?
O1 Rh2 C28 122.9(3) . . ?
C30 Rh2 C28 63.1(3) . . ?
C31 Rh2 C28 64.3(3) . . ?
C27 Rh2 C28 39.2(3) . . ?
C29 Rh2 C28 36.2(3) . . ?
C1 N1 C5 118.9(6) . . ?
C1 N1 Rh1 125.1(5) . . ?
C5 N1 Rh1 115.8(5) . . ?
C13 N2 C16 117.0(6) . . ?
C13 N2 Rh1 119.9(5) . . ?
C16 N2 Rh1 122.4(5) . . ?
C15 N3 C14 117.1(7) . . ?
C15 N3 Rh2 125.0(5) . 3_567 ?
C14 N3 Rh2 117.8(5) . 3_567 ?
C43 N4 C41 109.8(9) . . ?
C43 N4 C45 112.0(10) . . ?
C41 N4 C45 107.9(9) . . ?
C43 N4 C40 107.1(10) . . ?
C41 N4 C40 110.6(10) . . ?
C45 N4 C40 109.5(11) . . ?
C49 N5 C51 105.0(13) . . ?
C49 N5 C47 114.5(12) . . ?
C51 N5 C47 115.2(13) . . ?
C12 O1 Rh2 115.1(5) . . ?
O3 S1 O5 117.3(6) . . ?
O3 S1 O4 112.7(7) . . ?
O5 S1 O4 113.8(6) . . ?
O3 S1 C37 101.6(6) . . ?
O5 S1 C37 103.8(6) . . ?
O4 S1 C37 105.6(8) . . ?
O7 S2 O8 111.7(8) . . ?
O7 S2 O6 116.6(6) . . ?
O8 S2 O6 115.3(5) . . ?
O7 S2 C38 102.3(10) . . ?
O8 S2 C38 104.6(10) . . ?
O6 S2 C38 104.4(8) . . ?
O10 S3 O11 120.6(13) . . ?
O10 S3 O9 124.1(13) . . ?
O11 S3 O9 103.9(11) . . ?
O10 S3 C39 106.7(10) . . ?
O11 S3 C39 100.2(11) . . ?
O9 S3 C39 95.9(9) . . ?
N1 C1 C2 123.3(7) . . ?
C1 C2 C3 118.6(8) . . ?
C2 C3 C4 118.6(8) . . ?
C5 C4 C3 120.7(8) . . ?
C4 C5 N1 119.8(7) . . ?
C4 C5 C6 127.2(7) . . ?
N1 C5 C6 113.0(6) . . ?
C7 C6 C11 121.5(7) . . ?
C7 C6 C5 117.0(6) . . ?
C11 C6 C5 121.5(6) . . ?
C8 C7 C6 117.6(7) . . ?
C8 C7 Rh1 127.2(6) . . ?
C6 C7 Rh1 115.0(5) . . ?
C7 C8 C9 120.6(7) . . ?
C10 C9 C8 122.1(7) . . ?
C10 C9 C12 117.0(7) . . ?
C8 C9 C12 120.8(7) . . ?
C9 C10 C11 118.3(7) . . ?
C9 C10 Rh2 112.5(5) . . ?
C11 C10 Rh2 129.0(5) . . ?
C10 C11 C6 119.8(7) . . ?
O2 C12 O1 122.6(8) . . ?
O2 C12 C9 122.0(8) . . ?
O1 C12 C9 115.4(7) . . ?
N2 C13 C14 122.2(7) . . ?
C13 C14 N3 121.2(7) . . ?
N3 C15 C16 121.6(7) . . ?
N2 C16 C15 120.9(7) . . ?
C21 C17 C18 107.1(8) . . ?
C21 C17 C22 127.6(9) . . ?
C18 C17 C22 125.2(9) . . ?
C21 C17 Rh1 70.2(5) . . ?
C18 C17 Rh1 70.2(5) . . ?
C22 C17 Rh1 126.8(6) . . ?
C17 C18 C19 107.6(8) . . ?
C17 C18 C23 126.9(10) . . ?
C19 C18 C23 124.7(10) . . ?
C17 C18 Rh1 71.2(5) . . ?
C19 C18 Rh1 73.9(5) . . ?
C23 C18 Rh1 128.5(7) . . ?
C20 C19 C18 107.8(8) . . ?
C20 C19 C24 126.5(10) . . ?
C18 C19 C24 125.6(10) . . ?
C20 C19 Rh1 72.2(5) . . ?
C18 C19 Rh1 67.8(5) . . ?
C24 C19 Rh1 125.4(7) . . ?
C19 C20 C21 108.7(8) . . ?
C19 C20 C25 125.5(9) . . ?
C21 C20 C25 125.6(8) . . ?
C19 C20 Rh1 71.6(5) . . ?
C21 C20 Rh1 67.7(4) . . ?
C25 C20 Rh1 129.9(6) . . ?
C20 C21 C17 108.5(8) . . ?
C20 C21 C26 124.4(8) . . ?
C17 C21 C26 126.6(8) . . ?
C20 C21 Rh1 74.8(4) . . ?
C17 C21 Rh1 71.4(4) . . ?
C26 C21 Rh1 126.2(6) . . ?
C31 C27 C28 107.1(8) . . ?
C31 C27 C32 128.5(9) . . ?
C28 C27 C32 123.9(8) . . ?
C31 C27 Rh2 70.2(5) . . ?
C28 C27 Rh2 73.4(5) . . ?
C32 C27 Rh2 127.8(6) . . ?
C29 C28 C27 108.5(8) . . ?
C29 C28 C33 127.0(9) . . ?
C27 C28 C33 124.5(9) . . ?
C29 C28 Rh2 71.9(5) . . ?
C27 C28 Rh2 67.4(4) . . ?
C33 C28 Rh2 125.7(6) . . ?
C28 C29 C34 127.8(9) . . ?
C28 C29 C30 106.8(8) . . ?
C34 C29 C30 125.4(10) . . ?
C28 C29 Rh2 71.9(5) . . ?
C34 C29 Rh2 124.1(7) . . ?
C30 C29 Rh2 67.0(4) . . ?
C31 C30 C29 109.6(8) . . ?
C31 C30 C35 126.9(10) . . ?
C29 C30 C35 123.3(10) . . ?
C31 C30 Rh2 71.2(5) . . ?
C29 C30 Rh2 74.1(5) . . ?
C35 C30 Rh2 124.6(7) . . ?
C30 C31 C27 107.9(8) . . ?
C30 C31 C36 128.0(9) . . ?
C27 C31 C36 123.9(9) . . ?
C30 C31 Rh2 70.8(5) . . ?
C27 C31 Rh2 71.0(5) . . ?
C36 C31 Rh2 127.2(6) . . ?
F2 C37 F1 112.4(16) . . ?
F2 C37 F3 106.8(17) . . ?
F1 C37 F3 102.0(13) . . ?
F2 C37 S1 112.4(11) . . ?
F1 C37 S1 112.1(12) . . ?
F3 C37 S1 110.5(11) . . ?
F6 C38 F4 109(2) . . ?
F6 C38 F5 106(2) . . ?
F4 C38 F5 110(2) . . ?
F6 C38 S2 111.9(17) . . ?
F4 C38 S2 111.8(16) . . ?
F5 C38 S2 107.2(17) . . ?
F7 C39 F8 109.0(19) . . ?
F7 C39 F9 106.8(14) . . ?
F8 C39 F9 99.5(16) . . ?
F7 C39 S3 109.1(12) . . ?
F8 C39 S3 117.3(14) . . ?
F9 C39 S3 114.3(13) . . ?
N4 C40 Cl1 114.3(9) . . ?
N4 C41 C42 118.8(10) . . ?
N4 C43 C44 116.6(12) . . ?
N4 C45 C46 116.0(11) . . ?
N5 C47 C48 110.9(12) . . ?
N5 C49 C50 116.7(13) . . ?
N5 C51 C52 121.0(18) . . ?
Cl2 C53 Cl3 121.6(15) . . ?

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 -0.2(11) . . . . ?
Rh1 N1 C1 C2 173.5(6) . . . . ?
N1 C1 C2 C3 -1.2(13) . . . . ?
C1 C2 C3 C4 1.4(13) . . . . ?
C2 C3 C4 C5 -0.3(14) . . . . ?
C3 C4 C5 N1 -1.2(12) . . . . ?
C3 C4 C5 C6 179.3(8) . . . . ?
C1 N1 C5 C4 1.4(10) . . . . ?
Rh1 N1 C5 C4 -172.9(6) . . . . ?
C1 N1 C5 C6 -179.0(6) . . . . ?
Rh1 N1 C5 C6 6.7(8) . . . . ?
C4 C5 C6 C7 176.8(7) . . . . ?
N1 C5 C6 C7 -2.7(9) . . . . ?
C4 C5 C6 C11 -4.3(12) . . . . ?
N1 C5 C6 C11 176.1(6) . . . . ?
C11 C6 C7 C8 2.9(10) . . . . ?
C5 C6 C7 C8 -178.3(6) . . . . ?
C11 C6 C7 Rh1 178.5(5) . . . . ?
C5 C6 C7 Rh1 -2.7(8) . . . . ?
C6 C7 C8 C9 -2.0(11) . . . . ?
Rh1 C7 C8 C9 -176.9(5) . . . . ?
C7 C8 C9 C10 -0.1(12) . . . . ?
C7 C8 C9 C12 176.5(7) . . . . ?
C8 C9 C10 C11 1.2(11) . . . . ?
C12 C9 C10 C11 -175.5(7) . . . . ?
C8 C9 C10 Rh2 176.7(6) . . . . ?
C12 C9 C10 Rh2 0.0(9) . . . . ?
C9 C10 C11 C6 -0.3(11) . . . . ?
Rh2 C10 C11 C6 -175.0(5) . . . . ?
C7 C6 C11 C10 -1.8(11) . . . . ?
C5 C6 C11 C10 179.4(6) . . . . ?
Rh2 O1 C12 O2 173.7(7) . . . . ?
Rh2 O1 C12 C9 -6.1(9) . . . . ?
C10 C9 C12 O2 -175.6(8) . . . . ?
C8 C9 C12 O2 7.6(12) . . . . ?
C10 C9 C12 O1 4.2(11) . . . . ?
C8 C9 C12 O1 -172.6(7) . . . . ?
C16 N2 C13 C14 1.2(11) . . . . ?
Rh1 N2 C13 C14 171.8(6) . . . . ?
N2 C13 C14 N3 -1.4(13) . . . . ?
C15 N3 C14 C13 0.5(11) . . . . ?
Rh2 N3 C14 C13 -175.5(6) 3_567 . . . ?
C14 N3 C15 C16 0.5(11) . . . . ?
Rh2 N3 C15 C16 176.2(6) 3_567 . . . ?
C13 N2 C16 C15 -0.3(11) . . . . ?
Rh1 N2 C16 C15 -170.6(6) . . . . ?
N3 C15 C16 N2 -0.6(12) . . . . ?
C21 C17 C18 C19 4.6(9) . . . . ?
C22 C17 C18 C19 -172.8(8) . . . . ?
Rh1 C17 C18 C19 65.5(6) . . . . ?
C21 C17 C18 C23 174.5(9) . . . . ?
C22 C17 C18 C23 -2.8(14) . . . . ?
Rh1 C17 C18 C23 -124.6(9) . . . . ?
C21 C17 C18 Rh1 -60.9(5) . . . . ?
C22 C17 C18 Rh1 121.8(8) . . . . ?
C17 C18 C19 C20 -2.3(9) . . . . ?
C23 C18 C19 C20 -172.5(8) . . . . ?
Rh1 C18 C19 C20 61.4(6) . . . . ?
C17 C18 C19 C24 177.8(9) . . . . ?
C23 C18 C19 C24 7.6(14) . . . . ?
Rh1 C18 C19 C24 -118.5(9) . . . . ?
C17 C18 C19 Rh1 -63.7(6) . . . . ?
C23 C18 C19 Rh1 126.1(9) . . . . ?
C18 C19 C20 C21 -0.9(9) . . . . ?
C24 C19 C20 C21 178.9(8) . . . . ?
Rh1 C19 C20 C21 57.7(5) . . . . ?
C18 C19 C20 C25 175.0(8) . . . . ?
C24 C19 C20 C25 -5.1(14) . . . . ?
Rh1 C19 C20 C25 -126.3(8) . . . . ?
C18 C19 C20 Rh1 -58.6(6) . . . . ?
C24 C19 C20 Rh1 121.3(9) . . . . ?
C19 C20 C21 C17 3.9(9) . . . . ?
C25 C20 C21 C17 -172.1(8) . . . . ?
Rh1 C20 C21 C17 64.0(5) . . . . ?
C19 C20 C21 C26 176.1(8) . . . . ?
C25 C20 C21 C26 0.2(13) . . . . ?
Rh1 C20 C21 C26 -123.8(8) . . . . ?
C19 C20 C21 Rh1 -60.1(6) . . . . ?
C25 C20 C21 Rh1 123.9(8) . . . . ?
C18 C17 C21 C20 -5.2(9) . . . . ?
C22 C17 C21 C20 172.1(8) . . . . ?
Rh1 C17 C21 C20 -66.1(5) . . . . ?
C18 C17 C21 C26 -177.3(8) . . . . ?
C22 C17 C21 C26 0.0(14) . . . . ?
Rh1 C17 C21 C26 121.8(8) . . . . ?
C18 C17 C21 Rh1 60.9(6) . . . . ?
C22 C17 C21 Rh1 -121.8(9) . . . . ?
C31 C27 C28 C29 -2.2(9) . . . . ?
C32 C27 C28 C29 -174.9(8) . . . . ?
Rh2 C27 C28 C29 60.4(6) . . . . ?
C31 C27 C28 C33 178.7(8) . . . . ?
C32 C27 C28 C33 5.9(13) . . . . ?
Rh2 C27 C28 C33 -118.8(8) . . . . ?
C31 C27 C28 Rh2 -62.5(5) . . . . ?
C32 C27 C28 Rh2 124.7(8) . . . . ?
C27 C28 C29 C34 -177.2(9) . . . . ?
C33 C28 C29 C34 1.9(15) . . . . ?
Rh2 C28 C29 C34 -119.6(10) . . . . ?
C27 C28 C29 C30 0.5(9) . . . . ?
C33 C28 C29 C30 179.6(8) . . . . ?
Rh2 C28 C29 C30 58.1(6) . . . . ?
C27 C28 C29 Rh2 -57.6(5) . . . . ?
C33 C28 C29 Rh2 121.5(9) . . . . ?
C28 C29 C30 C31 1.4(10) . . . . ?
C34 C29 C30 C31 179.2(9) . . . . ?
Rh2 C29 C30 C31 62.7(6) . . . . ?
C28 C29 C30 C35 177.5(9) . . . . ?
C34 C29 C30 C35 -4.7(14) . . . . ?
Rh2 C29 C30 C35 -121.2(9) . . . . ?
C28 C29 C30 Rh2 -61.3(6) . . . . ?
C34 C29 C30 Rh2 116.5(9) . . . . ?
C29 C30 C31 C27 -2.8(9) . . . . ?
C35 C30 C31 C27 -178.7(9) . . . . ?
Rh2 C30 C31 C27 61.7(5) . . . . ?
C29 C30 C31 C36 172.7(8) . . . . ?
C35 C30 C31 C36 -3.2(15) . . . . ?
Rh2 C30 C31 C36 -122.8(9) . . . . ?
C29 C30 C31 Rh2 -64.5(6) . . . . ?
C35 C30 C31 Rh2 119.6(10) . . . . ?
C28 C27 C31 C30 3.0(9) . . . . ?
C32 C27 C31 C30 175.3(8) . . . . ?
Rh2 C27 C31 C30 -61.6(6) . . . . ?
C28 C27 C31 C36 -172.7(7) . . . . ?
C32 C27 C31 C36 -0.4(14) . . . . ?
Rh2 C27 C31 C36 122.7(8) . . . . ?
C28 C27 C31 Rh2 64.6(5) . . . . ?
C32 C27 C31 Rh2 -123.1(9) . . . . ?
O3 S1 C37 F2 63.1(14) . . . . ?
O5 S1 C37 F2 -59.1(14) . . . . ?
O4 S1 C37 F2 -179.1(13) . . . . ?
O3 S1 C37 F1 -64.7(13) . . . . ?
O5 S1 C37 F1 173.1(12) . . . . ?
O4 S1 C37 F1 53.1(13) . . . . ?
O3 S1 C37 F3 -177.8(12) . . . . ?
O5 S1 C37 F3 60.0(14) . . . . ?
O4 S1 C37 F3 -59.9(13) . . . . ?
O7 S2 C38 F6 65(2) . . . . ?
O8 S2 C38 F6 -178.4(18) . . . . ?
O6 S2 C38 F6 -57(2) . . . . ?
O7 S2 C38 F4 -58(2) . . . . ?
O8 S2 C38 F4 58(2) . . . . ?
O6 S2 C38 F4 179.9(16) . . . . ?
O7 S2 C38 F5 -179.2(14) . . . . ?
O8 S2 C38 F5 -62.5(16) . . . . ?
O6 S2 C38 F5 59.0(16) . . . . ?
O10 S3 C39 F7 61.4(16) . . . . ?
O11 S3 C39 F7 -172.2(15) . . . . ?
O9 S3 C39 F7 -66.9(16) . . . . ?
O10 S3 C39 F8 -174.0(18) . . . . ?
O11 S3 C39 F8 -48(2) . . . . ?
O9 S3 C39 F8 58(2) . . . . ?
O10 S3 C39 F9 -58.1(18) . . . . ?
O11 S3 C39 F9 68.4(17) . . . . ?
O9 S3 C39 F9 173.7(16) . . . . ?
C43 N4 C40 Cl1 -172.4(10) . . . . ?
C41 N4 C40 Cl1 -52.8(14) . . . . ?
C45 N4 C40 Cl1 66.0(14) . . . . ?
C43 N4 C41 C42 61.7(14) . . . . ?
C45 N4 C41 C42 -176.0(11) . . . . ?
C40 N4 C41 C42 -56.2(14) . . . . ?
C41 N4 C43 C44 173.3(13) . . . . ?
C45 N4 C43 C44 53.5(18) . . . . ?
C40 N4 C43 C44 -66.6(17) . . . . ?
C43 N4 C45 C46 59.0(15) . . . . ?
C41 N4 C45 C46 -62.0(14) . . . . ?
C40 N4 C45 C46 177.6(12) . . . . ?
C49 N5 C47 C48 -67.5(15) . . . . ?
C51 N5 C47 C48 170.5(13) . . . . ?
C51 N5 C49 C50 -66.1(17) . . . . ?
C47 N5 C49 C50 166.5(13) . . . . ?
C49 N5 C51 C52 -169(2) . . . . ?
C47 N5 C51 C52 -42(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
N5 H5 O2 1.00 1.68 2.675(11) 171.2 .

_refine_diff_density_max         1.939
_refine_diff_density_min         -1.399
_refine_diff_density_rms         0.150

####################################################################### 
# 
# 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 1580680'
_audit_update_record             
;
2018-05-08 deposited with the CCDC.
2018-05-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C108 H116 F12 Ir4 N20 O12 S4'
_chemical_formula_weight         3011.24

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                   13.5713(16)
_cell_length_b                   13.5763(16)
_cell_length_c                   18.221(2)
_cell_angle_alpha                71.237(2)
_cell_angle_beta                 76.757(2)
_cell_angle_gamma                65.095(2)
_cell_volume                     2866.0(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    3724
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      24.53

_exptl_crystal_description       stick
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.745
_exptl_crystal_F_000             1480
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    4.789
_shelx_estimated_absorpt_T_min   0.701
_shelx_estimated_absorpt_T_max   0.910
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6133
_exptl_absorpt_correction_T_max  0.8014
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_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            20187
_diffrn_reflns_av_unetI/netI     0.1001
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.664
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.983
_reflns_number_total             12314
_reflns_number_gt                7469
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 In asymmetric unit of this data, there were disordered solvent
 molecules (three acetonitrile molecules) which could not be 
restrained properly. Therefore, SQUEEZE algorithm was used to 
omit them.One pyridyl group and one triflate anion were disordered 
and they were divided into two parts (50:50 for pyridyl group
 and 57:43 for anion). 41 ISOR, 2 FLAT, 3 SIMU and 17 DFIX
 instructions were used to restrain anions, bipyridine
 ligand, acetonitrile molecule and Cp* fragments so that
 there were 287 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)+(0.1461P)²+0.3644P] 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         12314
_refine_ls_number_parameters     759
_refine_ls_number_restraints     287
_refine_ls_R_factor_all          0.1104
_refine_ls_R_factor_gt           0.0624
_refine_ls_wR_factor_ref         0.2271
_refine_ls_wR_factor_gt          0.1773
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_restrained_S_all      0.976
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.29288(3) 0.69522(4) 0.16778(3) 0.03235(16) Uani 1 1 d . . . A 1
Ir2 Ir 0.64670(3) 0.15822(4) 0.27398(3) 0.03180(16) Uani 1 1 d . . . A 1
N1 N 0.4052(7) 0.5358(8) 0.1964(5) 0.028(2) Uani 1 1 d . . . A 1
N2 N 0.5104(7) 0.5051(8) 0.1742(5) 0.028(2) Uani 1 1 d . . . A 1
N3 N 0.5372(7) 0.3180(9) 0.2445(5) 0.032(2) Uani 1 1 d . U . A 1
N4 N 0.4275(8) 0.3440(9) 0.2662(6) 0.037(2) Uani 1 1 d . . . A 1
N6 N 0.3365(7) 0.8046(9) 0.6285(6) 0.039(3) Uani 1 1 d D . . B 1
O1 O 0.0639(12) 0.0868(13) 0.5181(10) 0.125(7) Uani 1 1 d . . . C 1
O2 O 0.1651(12) 0.2070(17) 0.4457(11) 0.155(9) Uani 1 1 d . . . C 1
O3 O -0.0277(11) 0.2797(13) 0.4428(10) 0.117(6) Uani 1 1 d . . . C 1
S1 S 0.0727(5) 0.1800(5) 0.4555(4) 0.0943(18) Uani 1 1 d . . . C 1
F1 F 0.1123(15) 0.1950(17) 0.3036(9) 0.176(8) Uani 1 1 d D U . D 1
F2 F 0.1993(12) 0.0331(12) 0.3773(10) 0.148(7) Uani 1 1 d . . . E 1
F3 F 0.0261(13) 0.0952(17) 0.3616(9) 0.151(6) Uani 1 1 d . . . F 1
C1 C 0.1929(9) 0.6094(10) 0.2230(7) 0.035(3) Uani 1 1 d . . . A 1
C2 C 0.0795(11) 0.6494(12) 0.2363(8) 0.047(4) Uani 1 1 d . . . A 1
H2 H 0.038715 0.725712 0.212948 0.056 Uiso 1 1 calc R U . A 1
C3 C 0.0241(12) 0.5818(13) 0.2824(10) 0.073(6) Uani 1 1 d . U . A 1
H3 H -0.053183 0.612111 0.293273 0.088 Uiso 1 1 calc R U . A 1
C4 C 0.0801(12) 0.4755(14) 0.3109(11) 0.066(5) Uani 1 1 d . U . A 1
H4 H 0.041061 0.428468 0.339398 0.079 Uiso 1 1 calc R U . A 1
C5 C 0.1911(13) 0.4283(12) 0.3019(9) 0.060(5) Uani 1 1 d . . . A 1
H5 H 0.229132 0.351670 0.326486 0.072 Uiso 1 1 calc R U . A 1
C6 C 0.2436(9) 0.4920(12) 0.2582(7) 0.042(3) Uani 1 1 d . . . A 1
C7 C 0.3620(9) 0.4549(11) 0.2425(7) 0.036(3) Uani 1 1 d . . . A 1
C8 C 0.5735(9) 0.4027(10) 0.1970(7) 0.031(3) Uani 1 1 d . . . A 1
C9 C 0.6926(9) 0.3578(10) 0.1779(7) 0.032(3) Uani 1 1 d . . . A 1
C10 C 0.7417(9) 0.2426(10) 0.2090(7) 0.033(3) Uani 1 1 d . . . A 1
C11 C 0.8610(8) 0.1975(11) 0.1934(7) 0.036(3) Uani 1 1 d . . . A 1
H11 H 0.901888 0.121103 0.216530 0.044 Uiso 1 1 calc R U . A 1
C12 C 0.9148(10) 0.2671(12) 0.1442(9) 0.048(4) Uani 1 1 d . . . A 1
H12 H 0.991781 0.236199 0.131541 0.058 Uiso 1 1 calc R U . A 1
C13 C 0.8569(9) 0.3808(12) 0.1137(9) 0.044(3) Uani 1 1 d . . . A 1
H13 H 0.894938 0.427491 0.082194 0.052 Uiso 1 1 calc R U . A 1
C14 C 0.7448(9) 0.4262(12) 0.1290(7) 0.037(3) Uani 1 1 d . . . A 1
H14 H 0.704460 0.502921 0.106244 0.044 Uiso 1 1 calc R U . A 1
N5 N 0.300(2) 0.7220(12) 0.2700(18) 0.026(5) Uani 0.5 1 d . U P A 1
C15 C 0.2075(10) 0.7565(9) 0.3244(7) 0.047(3) Uani 0.5 1 d . U P A 1
H15 H 0.138577 0.766403 0.312928 0.057 Uiso 0.5 1 calc R U P A 1
C16 C 0.2118(10) 0.7765(9) 0.3926(7) 0.044(3) Uani 0.5 1 d . U P A 1
H16 H 0.146895 0.799616 0.426758 0.053 Uiso 0.5 1 calc R U P A 1
C17 C 0.314(2) 0.7625(15) 0.4126(10) 0.032(6) Uani 0.5 1 d D U P A 1
C18 C 0.4057(18) 0.7291(16) 0.3600(11) 0.029(5) Uani 0.5 1 d D U P A 1
H18 H 0.474568 0.720192 0.370993 0.034 Uiso 0.5 1 calc R U P A 1
C19 C 0.399(2) 0.7082(17) 0.2912(12) 0.039(6) Uani 0.5 1 d D U P A 1
H19 H 0.464465 0.683728 0.257595 0.046 Uiso 0.5 1 calc R U P A 1
N5' N 0.298(3) 0.6936(14) 0.287(2) 0.036(6) Uani 0.5 1 d D U P A 2
C15' C 0.2075(10) 0.7565(9) 0.3244(7) 0.047(3) Uani 0.5 1 d D . P A 2
H15' H 0.139806 0.787531 0.303212 0.057 Uiso 0.5 1 calc R U P A 2
C16' C 0.2118(10) 0.7765(9) 0.3926(7) 0.044(3) Uani 0.5 1 d . . P A 2
H16' H 0.146785 0.822062 0.417426 0.053 Uiso 0.5 1 calc R U P A 2
C17' C 0.306(2) 0.7331(18) 0.4256(11) 0.034(6) Uani 0.5 1 d D U P A 2
C18' C 0.3932(19) 0.6719(18) 0.3828(13) 0.034(6) Uani 0.5 1 d . U P A 2
H18' H 0.462879 0.640404 0.401250 0.041 Uiso 0.5 1 calc R U P A 2
C19' C 0.3868(19) 0.6531(18) 0.3155(14) 0.032(6) Uani 0.5 1 d . U P A 2
H19' H 0.450875 0.608406 0.289362 0.038 Uiso 0.5 1 calc R U P A 2
C20 C 0.2445(11) 0.8265(14) 0.6069(9) 0.064(5) Uani 1 1 d D U . . .
H20 H 0.181483 0.856783 0.640554 0.076 Uiso 1 1 calc R U . B 1
C21 C 0.2259(10) 0.8117(15) 0.5414(10) 0.063(5) Uani 1 1 d . U . . .
H21 H 0.154109 0.831382 0.529893 0.076 Uiso 1 1 calc R U . . .
C22 C 0.3186(13) 0.7658(14) 0.4921(9) 0.074(5) Uani 1 1 d D U . . .
C23 C 0.4168(13) 0.7501(14) 0.5105(8) 0.067(5) Uani 1 1 d . U . . .
H23 H 0.480209 0.727799 0.474988 0.080 Uiso 1 1 calc R U . . .
C24 C 0.4272(11) 0.7654(13) 0.5785(9) 0.052(4) Uani 1 1 d . U . . .
H24 H 0.497629 0.748839 0.591076 0.062 Uiso 1 1 calc R U . B 1
C25 C 0.2151(10) 0.7877(11) 0.0600(7) 0.038(3) Uani 1 1 d . . . . .
C26 C 0.1957(11) 0.8618(12) 0.1052(10) 0.052(4) Uani 1 1 d . . . . .
C27 C 0.3018(12) 0.8645(13) 0.1083(10) 0.053(4) Uani 1 1 d . . . . .
C28 C 0.3837(11) 0.7839(12) 0.0717(8) 0.044(3) Uani 1 1 d . . . . .
C29 C 0.3345(9) 0.7351(9) 0.0416(7) 0.029(2) Uani 1 1 d . . . . .
C30 C 0.1300(10) 0.7593(14) 0.0318(9) 0.056(4) Uani 1 1 d . U . . .
H30A H 0.079874 0.739505 0.076654 0.084 Uiso 1 1 calc R U . . .
H30B H 0.169338 0.695804 0.008113 0.084 Uiso 1 1 calc R U . . .
H30C H 0.088374 0.824883 -0.006643 0.084 Uiso 1 1 calc R U . . .
C31 C 0.0851(14) 0.9460(17) 0.1256(14) 0.091(7) Uani 1 1 d . . . . .
H31A H 0.092596 0.987787 0.157570 0.136 Uiso 1 1 calc R U . . .
H31B H 0.054426 0.998324 0.077606 0.136 Uiso 1 1 calc R U . . .
H31C H 0.036353 0.906625 0.154801 0.136 Uiso 1 1 calc R U . . .
C32 C 0.321(2) 0.939(2) 0.1454(17) 0.125(10) Uani 1 1 d . . . . .
H32A H 0.388359 0.897081 0.170900 0.187 Uiso 1 1 calc R U . . .
H32B H 0.259243 0.964022 0.184210 0.187 Uiso 1 1 calc R U . . .
H32C H 0.328012 1.004887 0.105122 0.187 Uiso 1 1 calc R U . . .
C33 C 0.5044(14) 0.7647(15) 0.0609(11) 0.071(5) Uani 1 1 d . . . . .
H33A H 0.525695 0.797345 0.006318 0.106 Uiso 1 1 calc R U . . .
H33B H 0.547821 0.683880 0.074646 0.106 Uiso 1 1 calc R U . . .
H33C H 0.517377 0.800498 0.094633 0.106 Uiso 1 1 calc R U . . .
C34 C 0.3911(12) 0.6485(12) -0.0061(7) 0.048(3) Uani 1 1 d . U . . .
H34A H 0.401343 0.686836 -0.061273 0.073 Uiso 1 1 calc R U . . .
H34B H 0.345893 0.605311 0.000076 0.073 Uiso 1 1 calc R U . . .
H34C H 0.462354 0.597579 0.012094 0.073 Uiso 1 1 calc R U . . .
C35 C 0.7400(9) -0.0185(10) 0.2911(6) 0.032(3) Uani 1 1 d D U . . .
C36 C 0.6440(12) -0.0069(12) 0.3465(8) 0.053(4) Uani 1 1 d . U . . .
C37 C 0.5505(11) 0.0476(12) 0.3046(9) 0.050(4) Uani 1 1 d . . . . .
C38 C 0.5825(12) 0.0727(12) 0.2236(8) 0.043(3) Uani 1 1 d . . . . .
C39 C 0.7041(10) 0.0247(11) 0.2139(6) 0.037(3) Uani 1 1 d D U . . .
C40 C 0.8512(10) -0.0870(12) 0.3104(10) 0.051(4) Uani 1 1 d . . . . .
H40A H 0.855921 -0.090574 0.364136 0.076 Uiso 1 1 calc R U . . .
H40B H 0.901435 -0.053603 0.274737 0.076 Uiso 1 1 calc R U . . .
H40C H 0.871154 -0.162978 0.305350 0.076 Uiso 1 1 calc R U . . .
C41 C 0.6411(14) -0.0459(16) 0.4309(9) 0.084(7) Uani 1 1 d . . . . .
H41A H 0.574179 0.003689 0.454807 0.126 Uiso 1 1 calc R U . . .
H41B H 0.704891 -0.045070 0.446937 0.126 Uiso 1 1 calc R U . . .
H41C H 0.642386 -0.122601 0.447902 0.126 Uiso 1 1 calc R U . . .
C42 C 0.4352(12) 0.0688(16) 0.3420(12) 0.078(6) Uani 1 1 d . . . . .
H42A H 0.386065 0.098928 0.301404 0.118 Uiso 1 1 calc R U . . .
H42B H 0.414125 0.123182 0.372931 0.118 Uiso 1 1 calc R U . . .
H42C H 0.430203 -0.001748 0.375955 0.118 Uiso 1 1 calc R U . . .
C43 C 0.5133(15) 0.1208(14) 0.1597(9) 0.062(4) Uani 1 1 d . . . . .
H43A H 0.492148 0.063108 0.153990 0.093 Uiso 1 1 calc R U . . .
H43B H 0.554004 0.147463 0.111013 0.093 Uiso 1 1 calc R U . . .
H43C H 0.447576 0.183747 0.171407 0.093 Uiso 1 1 calc R U . . .
C44 C 0.7746(11) 0.0217(12) 0.1396(7) 0.046(3) Uani 1 1 d . U . . .
H44A H 0.795342 -0.051007 0.128568 0.068 Uiso 1 1 calc R U . . .
H44B H 0.840457 0.032037 0.143003 0.068 Uiso 1 1 calc R U . . .
H44C H 0.734919 0.081997 0.097557 0.068 Uiso 1 1 calc R U . . .
C45 C 0.1004(16) 0.1216(17) 0.3659(14) 0.090(7) Uani 1 1 d D U . . .
C47 C 0.7558(13) 0.5889(15) 0.9017(9) 0.058(4) Uani 1 1 d D . . . .
C48 C 0.8684(14) 0.585(2) 0.8836(15) 0.120(9) Uani 1 1 d D U . . .
H48A H 0.897215 0.572367 0.931799 0.181 Uiso 1 1 calc R U . . .
H48B H 0.913928 0.522977 0.859106 0.181 Uiso 1 1 calc R U . . .
H48C H 0.869277 0.655855 0.847754 0.181 Uiso 1 1 calc R U . . .
N7 N 0.6736(14) 0.5936(13) 0.9075(9) 0.076(5) Uani 1 1 d . . . . .
S2 S 0.8381(7) 0.7024(7) 0.0922(5) 0.056(2) Uani 0.570(10) 1 d . U P G 1
O4 O 0.9294(14) 0.6347(19) 0.0434(14) 0.069(6) Uani 0.570(10) 1 d . U P G 1
O5 O 0.868(2) 0.7440(18) 0.1475(15) 0.092(8) Uani 0.570(10) 1 d . U P G 1
O6 O 0.7471(16) 0.6597(17) 0.1322(13) 0.070(6) Uani 0.570(10) 1 d . U P G 1
C46 C 0.7698(17) 0.8250(19) 0.0223(13) 0.032(5) Uani 0.570(10) 1 d . U P G 1
F4 F 0.7327(17) 0.7935(17) -0.0260(11) 0.090(6) Uani 0.570(10) 1 d . U P G 1
F5 F 0.6807(16) 0.8968(13) 0.0527(11) 0.081(6) Uani 0.570(10) 1 d . U P G 1
F6 F 0.8392(17) 0.8727(16) -0.0094(14) 0.096(7) Uani 0.570(10) 1 d . U P G 1
S2' S 0.7015(9) 0.7734(11) 0.1672(9) 0.092(5) Uani 0.430(10) 1 d D U P G 2
O4' O 0.637(2) 0.8836(16) 0.1347(18) 0.088(9) Uani 0.430(10) 1 d D U P G 2
O5' O 0.655(3) 0.697(3) 0.201(2) 0.096(11) Uani 0.430(10) 1 d . U P G 2
O6' O 0.768(2) 0.774(3) 0.220(2) 0.104(12) Uani 0.430(10) 1 d . U P G 2
C46' C 0.813(2) 0.725(3) 0.0956(16) 0.108(16) Uani 0.430(10) 1 d D U P G 2
F4' F 0.781(2) 0.723(2) 0.0316(16) 0.101(9) Uani 0.430(10) 1 d D U P G 2
F5' F 0.8599(19) 0.802(2) 0.0614(18) 0.094(9) Uani 0.430(10) 1 d D U P G 2
F6' F 0.898(2) 0.624(2) 0.111(2) 0.119(11) Uani 0.430(10) 1 d D U P G 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 N1 2.035(9) . ?
Ir1 N5 2.04(4) . ?
Ir1 C1 2.040(13) . ?
Ir1 C26 2.161(13) . ?
Ir1 C29 2.182(11) . ?
Ir1 C25 2.191(12) . ?
Ir1 C28 2.223(15) . ?
Ir1 C27 2.246(16) . ?
Ir2 C10 2.011(13) . ?
Ir2 N3 2.026(10) . ?
Ir2 N6 2.080(10) 2_666 ?
Ir2 C35 2.144(11) . ?
Ir2 C39 2.188(12) . ?
Ir2 C38 2.204(13) . ?
Ir2 C36 2.217(14) . ?
Ir2 C37 2.247(14) . ?
N1 N2 1.311(12) . ?
N1 C7 1.406(16) . ?
N2 C8 1.275(14) . ?
N3 N4 1.368(13) . ?
N3 C8 1.399(15) . ?
N4 C7 1.369(16) . ?
N6 C20 1.280(14) . ?
N6 C24 1.370(17) . ?
O1 S1 1.433(14) . ?
O2 S1 1.407(15) . ?
O3 S1 1.459(14) . ?
S1 C45 1.93(3) . ?
F1 C45 1.278(16) . ?
F2 C45 1.38(2) . ?
F3 C45 1.23(2) . ?
C1 C2 1.390(16) . ?
C1 C6 1.431(18) . ?
C2 C3 1.38(2) . ?
C3 C4 1.306(19) . ?
C4 C5 1.36(2) . ?
C5 C6 1.306(19) . ?
C6 C7 1.455(15) . ?
C8 C9 1.468(15) . ?
C9 C14 1.375(18) . ?
C9 C10 1.392(17) . ?
C10 C11 1.464(14) . ?
C11 C12 1.403(19) . ?
C12 C13 1.392(19) . ?
C13 C14 1.379(16) . ?
N5 C19 1.41(5) . ?
N5 C15 1.42(3) . ?
C15 C16 1.374(17) . ?
C16 C17 1.44(3) . ?
C17 C18 1.386(18) . ?
C17 C22 1.478(18) . ?
C18 C19 1.400(18) . ?
N5' C19' 1.25(5) . ?
N5' C15' 1.343(19) . ?
C15' C16' 1.374(17) . ?
C16' C17' 1.35(3) . ?
C17' C18' 1.37(3) . ?
C17' C22 1.483(18) . ?
C18' C19' 1.36(4) . ?
C20 C21 1.37(2) . ?
C21 C22 1.40(2) . ?
C22 C23 1.36(2) . ?
C23 C24 1.366(19) . ?
C25 C26 1.40(2) . ?
C25 C29 1.477(16) . ?
C25 C30 1.587(18) . ?
C26 C27 1.47(2) . ?
C26 C31 1.51(2) . ?
C27 C28 1.408(19) . ?
C27 C32 1.52(2) . ?
C28 C29 1.400(17) . ?
C28 C33 1.52(2) . ?
C29 C34 1.523(17) . ?
C35 C36 1.439(17) . ?
C35 C39 1.450(13) . ?
C35 C40 1.455(16) . ?
C36 C37 1.42(2) . ?
C36 C41 1.45(2) . ?
C37 C38 1.412(19) . ?
C37 C42 1.501(18) . ?
C38 C43 1.469(19) . ?
C38 C39 1.488(18) . ?
C39 C44 1.470(16) . ?
C47 N7 1.07(2) . ?
C47 C48 1.47(2) . ?
S2 O4 1.49(2) . ?
S2 O5 1.50(2) . ?
S2 O6 1.52(2) . ?
S2 C46 1.77(2) . ?
C46 F6 1.29(2) . ?
C46 F5 1.33(3) . ?
C46 F4 1.35(3) . ?
S2' O5' 1.35(3) . ?
S2' O4' 1.384(17) . ?
S2' O6' 1.46(3) . ?
S2' C46' 1.802(18) . ?
C46' F4' 1.351(19) . ?
C46' F5' 1.351(19) . ?
C46' F6' 1.362(19) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ir1 N5 91.3(6) . . ?
N1 Ir1 C1 79.4(4) . . ?
N5 Ir1 C1 91.0(8) . . ?
N1 Ir1 C26 164.1(5) . . ?
N5 Ir1 C26 101.8(6) . . ?
C1 Ir1 C26 108.9(5) . . ?
N1 Ir1 C29 99.3(4) . . ?
N5 Ir1 C29 145.7(7) . . ?
C1 Ir1 C29 122.9(5) . . ?
C26 Ir1 C29 64.7(5) . . ?
N1 Ir1 C25 129.2(4) . . ?
N5 Ir1 C25 139.3(6) . . ?
C1 Ir1 C25 99.0(5) . . ?
C26 Ir1 C25 37.7(5) . . ?
C29 Ir1 C25 39.5(4) . . ?
N1 Ir1 C28 103.2(4) . . ?
N5 Ir1 C28 108.8(7) . . ?
C1 Ir1 C28 159.8(5) . . ?
C26 Ir1 C28 64.2(5) . . ?
C29 Ir1 C28 37.0(4) . . ?
C25 Ir1 C28 63.6(5) . . ?
N1 Ir1 C27 134.7(5) . . ?
N5 Ir1 C27 87.3(6) . . ?
C1 Ir1 C27 145.8(5) . . ?
C26 Ir1 C27 38.9(5) . . ?
C29 Ir1 C27 62.2(5) . . ?
C25 Ir1 C27 62.8(5) . . ?
C28 Ir1 C27 36.7(5) . . ?
C10 Ir2 N3 77.4(4) . . ?
C10 Ir2 N6 88.9(4) . 2_666 ?
N3 Ir2 N6 87.1(4) . 2_666 ?
C10 Ir2 C35 108.9(4) . . ?
N3 Ir2 C35 166.6(4) . . ?
N6 Ir2 C35 104.5(4) 2_666 . ?
C10 Ir2 C39 98.3(4) . . ?
N3 Ir2 C39 129.7(4) . . ?
N6 Ir2 C39 143.2(4) 2_666 . ?
C35 Ir2 C39 39.1(4) . . ?
C10 Ir2 C38 122.0(5) . . ?
N3 Ir2 C38 100.6(5) . . ?
N6 Ir2 C38 149.0(5) 2_666 . ?
C35 Ir2 C38 66.0(5) . . ?
C39 Ir2 C38 39.6(5) . . ?
C10 Ir2 C36 145.5(5) . . ?
N3 Ir2 C36 137.0(4) . . ?
N6 Ir2 C36 90.4(5) 2_666 . ?
C35 Ir2 C36 38.5(5) . . ?
C39 Ir2 C36 63.8(5) . . ?
C38 Ir2 C36 63.6(6) . . ?
C10 Ir2 C37 158.7(5) . . ?
N3 Ir2 C37 105.9(4) . . ?
N6 Ir2 C37 112.1(5) 2_666 . ?
C35 Ir2 C37 63.8(5) . . ?
C39 Ir2 C37 63.1(5) . . ?
C38 Ir2 C37 37.0(5) . . ?
C36 Ir2 C37 37.2(6) . . ?
N2 N1 C7 119.8(9) . . ?
N2 N1 Ir1 125.2(8) . . ?
C7 N1 Ir1 114.9(7) . . ?
C8 N2 N1 119.8(10) . . ?
N4 N3 C8 119.1(10) . . ?
N4 N3 Ir2 121.5(8) . . ?
C8 N3 Ir2 119.3(7) . . ?
N3 N4 C7 115.9(10) . . ?
C20 N6 C24 116.2(11) . . ?
C20 N6 Ir2 124.1(9) . 2_666 ?
C24 N6 Ir2 119.3(8) . 2_666 ?
O2 S1 O1 118.5(10) . . ?
O2 S1 O3 112.4(11) . . ?
O1 S1 O3 115.9(10) . . ?
O2 S1 C45 101.0(12) . . ?
O1 S1 C45 101.4(11) . . ?
O3 S1 C45 104.4(10) . . ?
C2 C1 C6 113.0(12) . . ?
C2 C1 Ir1 129.4(10) . . ?
C6 C1 Ir1 117.5(8) . . ?
C3 C2 C1 122.2(13) . . ?
C4 C3 C2 118.7(14) . . ?
C3 C4 C5 123.6(16) . . ?
C6 C5 C4 117.6(14) . . ?
C5 C6 C1 124.6(12) . . ?
C5 C6 C7 124.7(13) . . ?
C1 C6 C7 110.6(11) . . ?
N4 C7 N1 121.6(10) . . ?
N4 C7 C6 121.0(12) . . ?
N1 C7 C6 117.2(11) . . ?
N2 C8 N3 123.8(10) . . ?
N2 C8 C9 125.3(11) . . ?
N3 C8 C9 110.9(10) . . ?
C14 C9 C10 125.8(11) . . ?
C14 C9 C8 120.4(11) . . ?
C10 C9 C8 113.6(11) . . ?
C9 C10 C11 114.1(12) . . ?
C9 C10 Ir2 118.6(8) . . ?
C11 C10 Ir2 127.1(9) . . ?
C12 C11 C10 120.0(12) . . ?
C13 C12 C11 120.8(11) . . ?
C14 C13 C12 120.4(13) . . ?
C9 C14 C13 118.4(12) . . ?
C19 N5 C15 115(3) . . ?
C19 N5 Ir1 121.5(18) . . ?
C15 N5 Ir1 124(2) . . ?
C16 C15 N5 124(2) . . ?
C15 C16 C17 120.1(13) . . ?
C18 C17 C16 116.9(17) . . ?
C18 C17 C22 124(2) . . ?
C16 C17 C22 118.1(18) . . ?
C17 C18 C19 122(2) . . ?
C18 C19 N5 122(2) . . ?
C19' N5' C15' 119(3) . . ?
N5' C15' C16' 121(2) . . ?
C17' C16' C15' 121.9(14) . . ?
C16' C17' C18' 112.8(18) . . ?
C16' C17' C22 124(2) . . ?
C18' C17' C22 122(2) . . ?
C19' C18' C17' 124(2) . . ?
N5' C19' C18' 121(3) . . ?
N6 C20 C21 127.9(14) . . ?
C20 C21 C22 116.2(13) . . ?
C23 C22 C21 116.9(12) . . ?
C23 C22 C17 117.4(17) . . ?
C21 C22 C17 123.6(16) . . ?
C23 C22 C17' 123.8(17) . . ?
C21 C22 C17' 119.3(18) . . ?
C22 C23 C24 122.2(14) . . ?
C23 C24 N6 120.2(12) . . ?
C26 C25 C29 107.6(11) . . ?
C26 C25 C30 129.3(12) . . ?
C29 C25 C30 123.1(12) . . ?
C26 C25 Ir1 70.1(8) . . ?
C29 C25 Ir1 70.0(6) . . ?
C30 C25 Ir1 124.8(8) . . ?
C25 C26 C27 107.1(12) . . ?
C25 C26 C31 124.7(15) . . ?
C27 C26 C31 126.0(15) . . ?
C25 C26 Ir1 72.3(8) . . ?
C27 C26 Ir1 73.7(8) . . ?
C31 C26 Ir1 132.7(13) . . ?
C28 C27 C26 108.1(13) . . ?
C28 C27 C32 125.5(15) . . ?
C26 C27 C32 126.4(15) . . ?
C28 C27 Ir1 70.7(9) . . ?
C26 C27 Ir1 67.4(8) . . ?
C32 C27 Ir1 126.7(15) . . ?
C29 C28 C27 109.1(12) . . ?
C29 C28 C33 127.0(13) . . ?
C27 C28 C33 123.5(14) . . ?
C29 C28 Ir1 69.9(8) . . ?
C27 C28 Ir1 72.5(9) . . ?
C33 C28 Ir1 128.4(10) . . ?
C28 C29 C25 107.8(11) . . ?
C28 C29 C34 127.2(11) . . ?
C25 C29 C34 124.9(11) . . ?
C28 C29 Ir1 73.0(8) . . ?
C25 C29 Ir1 70.6(7) . . ?
C34 C29 Ir1 124.7(8) . . ?
C36 C35 C39 107.3(10) . . ?
C36 C35 C40 124.6(11) . . ?
C39 C35 C40 126.4(11) . . ?
C36 C35 Ir2 73.5(7) . . ?
C39 C35 Ir2 72.1(7) . . ?
C40 C35 Ir2 131.8(10) . . ?
C37 C36 C35 108.4(12) . . ?
C37 C36 C41 125.1(13) . . ?
C35 C36 C41 126.5(14) . . ?
C37 C36 Ir2 72.5(8) . . ?
C35 C36 Ir2 68.0(7) . . ?
C41 C36 Ir2 126.3(14) . . ?
C38 C37 C36 110.4(11) . . ?
C38 C37 C42 125.3(15) . . ?
C36 C37 C42 124.3(15) . . ?
C38 C37 Ir2 69.9(8) . . ?
C36 C37 Ir2 70.3(9) . . ?
C42 C37 Ir2 129.4(12) . . ?
C37 C38 C43 128.2(14) . . ?
C37 C38 C39 106.2(11) . . ?
C43 C38 C39 125.0(13) . . ?
C37 C38 Ir2 73.2(9) . . ?
C43 C38 Ir2 128.6(10) . . ?
C39 C38 Ir2 69.6(7) . . ?
C35 C39 C44 126.4(11) . . ?
C35 C39 C38 107.5(10) . . ?
C44 C39 C38 126.1(11) . . ?
C35 C39 Ir2 68.8(7) . . ?
C44 C39 Ir2 125.8(9) . . ?
C38 C39 Ir2 70.8(7) . . ?
F3 C45 F1 109(2) . . ?
F3 C45 F2 114(2) . . ?
F1 C45 F2 109.0(17) . . ?
F3 C45 S1 112.0(15) . . ?
F1 C45 S1 109.8(19) . . ?
F2 C45 S1 102.5(17) . . ?
N7 C47 C48 173(2) . . ?
O4 S2 O5 117.2(15) . . ?
O4 S2 O6 117.9(13) . . ?
O5 S2 O6 109.6(15) . . ?
O4 S2 C46 102.9(13) . . ?
O5 S2 C46 104.9(12) . . ?
O6 S2 C46 101.9(11) . . ?
F6 C46 F5 109(2) . . ?
F6 C46 F4 116(2) . . ?
F5 C46 F4 104.7(19) . . ?
F6 C46 S2 105.8(16) . . ?
F5 C46 S2 113.6(17) . . ?
F4 C46 S2 107.7(16) . . ?
O5' S2' O4' 120(2) . . ?
O5' S2' O6' 111(2) . . ?
O4' S2' O6' 108(2) . . ?
O5' S2' C46' 111(2) . . ?
O4' S2' C46' 108.3(18) . . ?
O6' S2' C46' 95.9(19) . . ?
F4' C46' F5' 99(2) . . ?
F4' C46' F6' 102(2) . . ?
F5' C46' F6' 106(2) . . ?
F4' C46' S2' 113(2) . . ?
F5' C46' S2' 111(2) . . ?
F6' C46' S2' 123(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 N1 N2 C8 -2.6(15) . . . . ?
Ir1 N1 N2 C8 178.7(8) . . . . ?
C8 N3 N4 C7 -3.7(15) . . . . ?
Ir2 N3 N4 C7 -179.8(8) . . . . ?
C6 C1 C2 C3 3(2) . . . . ?
Ir1 C1 C2 C3 -172.7(13) . . . . ?
C1 C2 C3 C4 -4(3) . . . . ?
C2 C3 C4 C5 4(3) . . . . ?
C3 C4 C5 C6 -4(3) . . . . ?
C4 C5 C6 C1 4(3) . . . . ?
C4 C5 C6 C7 -179.9(16) . . . . ?
C2 C1 C6 C5 -3(2) . . . . ?
Ir1 C1 C6 C5 173.0(13) . . . . ?
C2 C1 C6 C7 -179.9(12) . . . . ?
Ir1 C1 C6 C7 -3.6(15) . . . . ?
N3 N4 C7 N1 2.1(16) . . . . ?
N3 N4 C7 C6 176.5(11) . . . . ?
N2 N1 C7 N4 1.0(16) . . . . ?
Ir1 N1 C7 N4 179.9(9) . . . . ?
N2 N1 C7 C6 -173.6(11) . . . . ?
Ir1 N1 C7 C6 5.3(14) . . . . ?
C5 C6 C7 N4 8(2) . . . . ?
C1 C6 C7 N4 -175.7(11) . . . . ?
C5 C6 C7 N1 -177.8(14) . . . . ?
C1 C6 C7 N1 -1.1(16) . . . . ?
N1 N2 C8 N3 1.0(17) . . . . ?
N1 N2 C8 C9 -178.7(10) . . . . ?
N4 N3 C8 N2 2.3(17) . . . . ?
Ir2 N3 C8 N2 178.6(9) . . . . ?
N4 N3 C8 C9 -178.0(10) . . . . ?
Ir2 N3 C8 C9 -1.8(12) . . . . ?
N2 C8 C9 C14 -3.1(19) . . . . ?
N3 C8 C9 C14 177.2(11) . . . . ?
N2 C8 C9 C10 -178.8(11) . . . . ?
N3 C8 C9 C10 1.5(14) . . . . ?
C14 C9 C10 C11 7.2(18) . . . . ?
C8 C9 C10 C11 -177.4(10) . . . . ?
C14 C9 C10 Ir2 -176.1(10) . . . . ?
C8 C9 C10 Ir2 -0.7(14) . . . . ?
C9 C10 C11 C12 -6.0(17) . . . . ?
Ir2 C10 C11 C12 177.6(10) . . . . ?
C10 C11 C12 C13 4(2) . . . . ?
C11 C12 C13 C14 -3(2) . . . . ?
C10 C9 C14 C13 -6(2) . . . . ?
C8 C9 C14 C13 178.9(12) . . . . ?
C12 C13 C14 C9 3(2) . . . . ?
C19 N5 C15 C16 0.5(5) . . . . ?
Ir1 N5 C15 C16 -178.8(9) . . . . ?
N5 C15 C16 C17 -0.1(6) . . . . ?
C15 C16 C17 C18 0.3(12) . . . . ?
C15 C16 C17 C22 -169.7(15) . . . . ?
C16 C17 C18 C19 -1.0(16) . . . . ?
C22 C17 C18 C19 168.3(18) . . . . ?
C17 C18 C19 N5 1.5(17) . . . . ?
C15 N5 C19 C18 -1.2(12) . . . . ?
Ir1 N5 C19 C18 178.1(12) . . . . ?
C19' N5' C15' C16' 0.0(6) . . . . ?
N5' C15' C16' C17' -0.8(6) . . . . ?
C15' C16' C17' C18' 1.6(12) . . . . ?
C15' C16' C17' C22 170.4(17) . . . . ?
C16' C17' C18' C19' -1.8(17) . . . . ?
C22 C17' C18' C19' -170.8(18) . . . . ?
C15' N5' C19' C18' -0.2(13) . . . . ?
C17' C18' C19' N5' 1.2(19) . . . . ?
C24 N6 C20 C21 3(3) . . . . ?
Ir2 N6 C20 C21 175.4(15) 2_666 . . . ?
N6 C20 C21 C22 1(3) . . . . ?
C20 C21 C22 C23 -6(3) . . . . ?
C20 C21 C22 C17 -168.7(19) . . . . ?
C20 C21 C22 C17' 171.9(18) . . . . ?
C18 C17 C22 C23 10(3) . . . . ?
C16 C17 C22 C23 178.7(14) . . . . ?
C18 C17 C22 C21 172.4(17) . . . . ?
C16 C17 C22 C21 -18(3) . . . . ?
C16' C17' C22 C23 -159.5(17) . . . . ?
C18' C17' C22 C23 8(3) . . . . ?
C16' C17' C22 C21 23(3) . . . . ?
C18' C17' C22 C21 -169.3(16) . . . . ?
C21 C22 C23 C24 8(3) . . . . ?
C17 C22 C23 C24 171.6(17) . . . . ?
C17' C22 C23 C24 -170.0(18) . . . . ?
C22 C23 C24 N6 -4(3) . . . . ?
C20 N6 C24 C23 -1(2) . . . . ?
Ir2 N6 C24 C23 -174.1(13) 2_666 . . . ?
C29 C25 C26 C27 5.8(15) . . . . ?
C30 C25 C26 C27 -174.9(13) . . . . ?
Ir1 C25 C26 C27 66.0(10) . . . . ?
C29 C25 C26 C31 169.7(16) . . . . ?
C30 C25 C26 C31 -11(3) . . . . ?
Ir1 C25 C26 C31 -130.1(18) . . . . ?
C29 C25 C26 Ir1 -60.2(8) . . . . ?
C30 C25 C26 Ir1 119.1(13) . . . . ?
C25 C26 C27 C28 -5.8(17) . . . . ?
C31 C26 C27 C28 -169.4(17) . . . . ?
Ir1 C26 C27 C28 59.2(11) . . . . ?
C25 C26 C27 C32 175.1(19) . . . . ?
C31 C26 C27 C32 12(3) . . . . ?
Ir1 C26 C27 C32 -120(2) . . . . ?
C25 C26 C27 Ir1 -65.1(10) . . . . ?
C31 C26 C27 Ir1 131.3(18) . . . . ?
C26 C27 C28 C29 3.5(17) . . . . ?
C32 C27 C28 C29 -177.5(19) . . . . ?
Ir1 C27 C28 C29 60.6(10) . . . . ?
C26 C27 C28 C33 177.8(14) . . . . ?
C32 C27 C28 C33 -3(3) . . . . ?
Ir1 C27 C28 C33 -125.0(15) . . . . ?
C26 C27 C28 Ir1 -57.2(11) . . . . ?
C32 C27 C28 Ir1 122(2) . . . . ?
C27 C28 C29 C25 0.1(16) . . . . ?
C33 C28 C29 C25 -174.0(14) . . . . ?
Ir1 C28 C29 C25 62.4(8) . . . . ?
C27 C28 C29 C34 176.6(13) . . . . ?
C33 C28 C29 C34 2(2) . . . . ?
Ir1 C28 C29 C34 -121.1(13) . . . . ?
C27 C28 C29 Ir1 -62.3(11) . . . . ?
C33 C28 C29 Ir1 123.6(15) . . . . ?
C26 C25 C29 C28 -3.8(14) . . . . ?
C30 C25 C29 C28 176.8(12) . . . . ?
Ir1 C25 C29 C28 -64.0(9) . . . . ?
C26 C25 C29 C34 179.6(12) . . . . ?
C30 C25 C29 C34 0.2(18) . . . . ?
Ir1 C25 C29 C34 119.4(12) . . . . ?
C26 C25 C29 Ir1 60.2(9) . . . . ?
C30 C25 C29 Ir1 -119.1(11) . . . . ?
C39 C35 C36 C37 -3.1(17) . . . . ?
C40 C35 C36 C37 -168.6(13) . . . . ?
Ir2 C35 C36 C37 61.6(11) . . . . ?
C39 C35 C36 C41 175.7(17) . . . . ?
C40 C35 C36 C41 10(3) . . . . ?
Ir2 C35 C36 C41 -119.6(19) . . . . ?
C39 C35 C36 Ir2 -64.7(9) . . . . ?
C40 C35 C36 Ir2 129.8(14) . . . . ?
C35 C36 C37 C38 -0.3(18) . . . . ?
C41 C36 C37 C38 -179.1(17) . . . . ?
Ir2 C36 C37 C38 58.5(11) . . . . ?
C35 C36 C37 C42 176.3(15) . . . . ?
C41 C36 C37 C42 -2(3) . . . . ?
Ir2 C36 C37 C42 -124.9(17) . . . . ?
C35 C36 C37 Ir2 -58.8(10) . . . . ?
C41 C36 C37 Ir2 122.4(18) . . . . ?
C36 C37 C38 C43 175.0(15) . . . . ?
C42 C37 C38 C43 -2(3) . . . . ?
Ir2 C37 C38 C43 -126.3(16) . . . . ?
C36 C37 C38 C39 3.5(17) . . . . ?
C42 C37 C38 C39 -173.1(15) . . . . ?
Ir2 C37 C38 C39 62.2(9) . . . . ?
C36 C37 C38 Ir2 -58.7(12) . . . . ?
C42 C37 C38 Ir2 124.7(16) . . . . ?
C36 C35 C39 C44 -174.8(13) . . . . ?
C40 C35 C39 C44 -10(2) . . . . ?
Ir2 C35 C39 C44 119.6(13) . . . . ?
C36 C35 C39 C38 5.1(15) . . . . ?
C40 C35 C39 C38 170.4(13) . . . . ?
Ir2 C35 C39 C38 -60.5(9) . . . . ?
C36 C35 C39 Ir2 65.6(9) . . . . ?
C40 C35 C39 Ir2 -129.2(14) . . . . ?
C37 C38 C39 C35 -5.3(15) . . . . ?
C43 C38 C39 C35 -177.2(13) . . . . ?
Ir2 C38 C39 C35 59.2(9) . . . . ?
C37 C38 C39 C44 174.7(13) . . . . ?
C43 C38 C39 C44 3(2) . . . . ?
Ir2 C38 C39 C44 -120.8(14) . . . . ?
C37 C38 C39 Ir2 -64.5(10) . . . . ?
C43 C38 C39 Ir2 123.6(14) . . . . ?
O4 S2 C46 F6 -64(2) . . . . ?
O5 S2 C46 F6 60(2) . . . . ?
O6 S2 C46 F6 173.9(18) . . . . ?
O4 S2 C46 F5 177.1(17) . . . . ?
O5 S2 C46 F5 -60(2) . . . . ?
O6 S2 C46 F5 54.4(19) . . . . ?
O4 S2 C46 F4 61.6(18) . . . . ?
O5 S2 C46 F4 -175.3(19) . . . . ?
O6 S2 C46 F4 -61.1(19) . . . . ?
O5' S2' C46' F4' 70(3) . . . . ?
O4' S2' C46' F4' -63(3) . . . . ?
O6' S2' C46' F4' -175(2) . . . . ?
O5' S2' C46' F5' 180(2) . . . . ?
O4' S2' C46' F5' 47(3) . . . . ?
O6' S2' C46' F5' -65(3) . . . . ?
O5' S2' C46' F6' -53(3) . . . . ?
O4' S2' C46' F6' 173(3) . . . . ?
O6' S2' C46' F6' 62(3) . . . . ?

_refine_diff_density_max         2.905
_refine_diff_density_min         -1.702
_refine_diff_density_rms         0.242



####################################################################### 
# 
# 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_2d
_database_code_depnum_ccdc_archive 'CCDC 1580679'
_audit_update_record             
;
2018-05-08 deposited with the CCDC.
2018-05-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C100 H106 Cl8 F12 N14 O12 Rh4 S4'
_chemical_formula_weight         2747.46

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      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                   12.7585(8)
_cell_length_b                   13.7394(8)
_cell_length_c                   18.3544(11)
_cell_angle_alpha                78.1940(10)
_cell_angle_beta                 71.3620(10)
_cell_angle_gamma                66.5160(10)
_cell_volume                     2785.1(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9913
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      28.08

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_F_000             1388
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.934
_shelx_estimated_absorpt_T_min   0.604
_shelx_estimated_absorpt_T_max   0.896
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.678
_exptl_absorpt_correction_T_max  0.767
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_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            19788
_diffrn_reflns_av_unetI/netI     0.0395
_diffrn_reflns_av_R_equivalents  0.0196
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.175
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.983
_reflns_number_total             11985
_reflns_number_gt                9850
_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-2016/6 (Sheldrick, 2016)'
_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)+(0.1196P)²+3.8510P] 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         11985
_refine_ls_number_parameters     705
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0400
_refine_ls_wR_factor_ref         0.1738
_refine_ls_wR_factor_gt          0.1266
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.64615(3) 0.65091(2) 0.27178(2) 0.01513(11) Uani 1 1 d . . . . .
Rh2 Rh 1.20549(3) 0.29432(2) 0.17093(2) 0.01500(11) Uani 1 1 d . . . . .
N1 N 0.8096(3) 0.5326(3) 0.23393(19) 0.0177(7) Uani 1 1 d . . . . .
N2 N 0.8342(3) 0.4297(3) 0.2549(2) 0.0192(7) Uani 1 1 d . . . . .
N3 N 1.0359(3) 0.4025(3) 0.19046(19) 0.0164(7) Uani 1 1 d . . . . .
N4 N 1.0112(3) 0.5048(3) 0.1689(2) 0.0183(7) Uani 1 1 d . . . . .
N5 N 0.7046(3) 0.6638(3) 0.3630(2) 0.0199(7) Uani 1 1 d . . . . .
N6 N 0.7958(3) 0.7000(3) 0.71542(19) 0.0199(7) Uani 1 1 d . . . . .
O1 O 0.2306(3) 0.7707(3) 0.2730(2) 0.0388(9) Uani 1 1 d . . . . .
O2 O 0.2149(3) 0.6270(3) 0.3732(2) 0.0411(9) Uani 1 1 d . . . . .
O3 O 0.2476(4) 0.6025(3) 0.2396(2) 0.0458(10) Uani 1 1 d . . . . .
O4 O 0.7384(4) -0.0190(3) 0.3289(3) 0.0516(11) Uani 1 1 d . . . . .
O5 O 0.5310(4) 0.0462(4) 0.3340(3) 0.0665(15) Uani 1 1 d . . . . .
O6 O 0.6520(5) 0.1527(4) 0.2686(3) 0.0709(15) Uani 1 1 d . . . . .
S1 S 0.20210(10) 0.67570(9) 0.29767(7) 0.0263(2) Uani 1 1 d . . . . .
S2 S 0.63360(11) 0.07093(11) 0.32610(8) 0.0339(3) Uani 1 1 d . . . . .
F1 F -0.0004(3) 0.6472(3) 0.3299(3) 0.0551(10) Uani 1 1 d . . . . .
F2 F -0.0151(3) 0.7925(3) 0.3650(2) 0.0597(11) Uani 1 1 d . . . . .
F3 F 0.0136(3) 0.7801(4) 0.2467(2) 0.0637(11) Uani 1 1 d . . . . .
F4 F 0.6897(3) 0.1529(4) 0.4196(2) 0.0649(12) Uani 1 1 d . . . . .
F5 F 0.5074(4) 0.2201(4) 0.4198(3) 0.0886(17) Uani 1 1 d . . . . .
F6 F 0.5773(6) 0.0651(5) 0.4758(3) 0.111(2) Uani 1 1 d . . . . .
C1 C 0.7408(3) 0.7408(3) 0.2020(2) 0.0155(7) Uani 1 1 d . . . . .
C2 C 0.7030(4) 0.8523(3) 0.1881(2) 0.0210(8) Uani 1 1 d . . . . .
H2 H 0.624421 0.895098 0.212552 0.025 Uiso 1 1 calc R U . . .
C3 C 0.7808(4) 0.9000(4) 0.1386(3) 0.0260(9) Uani 1 1 d . . . . .
H3 H 0.754132 0.975434 0.129482 0.031 Uiso 1 1 calc R U . . .
C4 C 0.8961(4) 0.8401(4) 0.1022(3) 0.0284(10) Uani 1 1 d . . . . .
H4 H 0.947149 0.874215 0.067646 0.034 Uiso 1 1 calc R U . . .
C5 C 0.9364(4) 0.7305(4) 0.1166(3) 0.0240(9) Uani 1 1 d . . . . .
H5 H 1.015530 0.688546 0.092485 0.029 Uiso 1 1 calc R U . . .
C6 C 0.8596(4) 0.6822(3) 0.1669(2) 0.0181(8) Uani 1 1 d . . . . .
C7 C 0.8970(4) 0.5684(3) 0.1883(2) 0.0178(8) Uani 1 1 d . . . . .
C8 C 0.9477(4) 0.3647(3) 0.2307(2) 0.0176(8) Uani 1 1 d . . . . .
C9 C 0.9875(4) 0.2495(3) 0.2456(2) 0.0191(8) Uani 1 1 d . . . . .
C10 C 1.1113(4) 0.1961(3) 0.2180(2) 0.0196(8) Uani 1 1 d . . . . .
C11 C 1.1524(4) 0.0867(3) 0.2314(3) 0.0238(9) Uani 1 1 d . . . . .
H11 H 1.235078 0.048284 0.214336 0.029 Uiso 1 1 calc R U . . .
C12 C 1.0783(4) 0.0307(3) 0.2686(3) 0.0296(10) Uani 1 1 d . . . . .
H12 H 1.110708 -0.044783 0.276443 0.036 Uiso 1 1 calc R U . . .
C13 C 0.9551(5) 0.0842(4) 0.2950(3) 0.0337(11) Uani 1 1 d . . . . .
H13 H 0.903920 0.045836 0.320627 0.040 Uiso 1 1 calc R U . . .
C14 C 0.9109(4) 0.1938(4) 0.2828(3) 0.0266(9) Uani 1 1 d . . . . .
H14 H 0.828066 0.231663 0.299733 0.032 Uiso 1 1 calc R U . . .
C15 C 0.7049(4) 0.7551(3) 0.3784(2) 0.0213(8) Uani 1 1 d . . . . .
H15 H 0.688507 0.815600 0.342177 0.026 Uiso 1 1 calc R U . . .
C16 C 0.7278(4) 0.7650(3) 0.4442(2) 0.0214(8) Uani 1 1 d . . . . .
H16 H 0.726195 0.831360 0.452975 0.026 Uiso 1 1 calc R U . . .
C17 C 0.7534(4) 0.6766(4) 0.4983(2) 0.0210(8) Uani 1 1 d . . . . .
C18 C 0.7566(4) 0.5813(4) 0.4819(3) 0.0253(9) Uani 1 1 d . . . . .
H18 H 0.774838 0.519268 0.516757 0.030 Uiso 1 1 calc R U . . .
C19 C 0.7327(4) 0.5772(4) 0.4141(2) 0.0238(9) Uani 1 1 d . . . . .
H19 H 0.736249 0.511249 0.403013 0.029 Uiso 1 1 calc R U . . .
C20 C 0.7450(4) 0.7878(3) 0.6728(3) 0.0247(9) Uani 1 1 d . . . . .
H20 H 0.717897 0.855257 0.692060 0.030 Uiso 1 1 calc R U . . .
C21 C 0.7306(4) 0.7840(4) 0.6017(3) 0.0261(9) Uani 1 1 d . . . . .
H21 H 0.693078 0.847592 0.573375 0.031 Uiso 1 1 calc R U . . .
C22 C 0.7721(4) 0.6855(3) 0.5722(2) 0.0206(8) Uani 1 1 d . . . . .
C23 C 0.8257(4) 0.5955(4) 0.6168(3) 0.0293(10) Uani 1 1 d . . . . .
H23 H 0.856611 0.526932 0.598650 0.035 Uiso 1 1 calc R U . . .
C24 C 0.8334(4) 0.6070(4) 0.6872(3) 0.0270(9) Uani 1 1 d . . . . .
H24 H 0.867922 0.544481 0.717560 0.032 Uiso 1 1 calc R U . . .
C25 C 0.4614(4) 0.7499(4) 0.3024(3) 0.0223(9) Uani 1 1 d . . . . .
C26 C 0.4929(4) 0.7262(4) 0.2244(3) 0.0223(9) Uani 1 1 d . . . . .
C27 C 0.5306(4) 0.6147(4) 0.2242(2) 0.0214(8) Uani 1 1 d . . . . .
C28 C 0.5129(4) 0.5677(4) 0.3040(3) 0.0247(9) Uani 1 1 d . . . . .
C29 C 0.4692(4) 0.6506(4) 0.3514(3) 0.0237(9) Uani 1 1 d . . . . .
C30 C 0.4063(4) 0.8577(4) 0.3315(3) 0.0332(11) Uani 1 1 d . . . . .
H30A H 0.440394 0.906536 0.294349 0.050 Uiso 1 1 calc R U . . .
H30B H 0.421736 0.853018 0.381305 0.050 Uiso 1 1 calc R U . . .
H30C H 0.320584 0.884247 0.337881 0.050 Uiso 1 1 calc R U . . .
C31 C 0.4784(5) 0.8082(4) 0.1559(3) 0.0305(10) Uani 1 1 d . . . . .
H31A H 0.393942 0.845559 0.159117 0.046 Uiso 1 1 calc R U . . .
H31B H 0.518063 0.772540 0.108118 0.046 Uiso 1 1 calc R U . . .
H31C H 0.513945 0.859526 0.156181 0.046 Uiso 1 1 calc R U . . .
C32 C 0.5655(5) 0.5548(4) 0.1559(3) 0.0322(11) Uani 1 1 d . . . . .
H32A H 0.496202 0.544585 0.151244 0.048 Uiso 1 1 calc R U . . .
H32B H 0.627103 0.485215 0.162402 0.048 Uiso 1 1 calc R U . . .
H32C H 0.596097 0.595160 0.109126 0.048 Uiso 1 1 calc R U . . .
C33 C 0.5326(5) 0.4525(4) 0.3288(3) 0.0384(12) Uani 1 1 d . . . . .
H33A H 0.556592 0.432921 0.377028 0.058 Uiso 1 1 calc R U . . .
H33B H 0.595139 0.409026 0.288636 0.058 Uiso 1 1 calc R U . . .
H33C H 0.459071 0.440080 0.336845 0.058 Uiso 1 1 calc R U . . .
C34 C 0.4338(5) 0.6412(5) 0.4377(3) 0.0395(12) Uani 1 1 d . . . . .
H34A H 0.347529 0.661342 0.456517 0.059 Uiso 1 1 calc R U . . .
H34B H 0.458494 0.688633 0.456158 0.059 Uiso 1 1 calc R U . . .
H34C H 0.472109 0.567479 0.457091 0.059 Uiso 1 1 calc R U . . .
C35 C 1.3884(4) 0.2033(4) 0.1172(3) 0.0236(9) Uani 1 1 d . . . . .
C36 C 1.3165(4) 0.2152(4) 0.0669(2) 0.0240(9) Uani 1 1 d . . . . .
C37 C 1.2620(4) 0.3262(4) 0.0468(2) 0.0257(9) Uani 1 1 d . . . . .
C38 C 1.3095(4) 0.3838(3) 0.0795(2) 0.0205(8) Uani 1 1 d . . . . .
C39 C 1.3836(4) 0.3092(4) 0.1233(2) 0.0214(8) Uani 1 1 d . . . . .
C40 C 1.4686(5) 0.1009(4) 0.1478(3) 0.0385(12) Uani 1 1 d . . . . .
H40A H 1.428880 0.048888 0.164445 0.058 Uiso 1 1 calc R U . . .
H40B H 1.487755 0.113500 0.191852 0.058 Uiso 1 1 calc R U . . .
H40C H 1.541772 0.073110 0.107192 0.058 Uiso 1 1 calc R U . . .
C41 C 1.3046(5) 0.1259(4) 0.0385(3) 0.0396(13) Uani 1 1 d . . . . .
H41A H 1.250079 0.155549 0.005463 0.059 Uiso 1 1 calc R U . . .
H41B H 1.273510 0.082180 0.082698 0.059 Uiso 1 1 calc R U . . .
H41C H 1.382443 0.081686 0.008848 0.059 Uiso 1 1 calc R U . . .
C42 C 1.1808(5) 0.3748(5) -0.0034(3) 0.0384(12) Uani 1 1 d . . . . .
H42A H 1.226962 0.378913 -0.057297 0.058 Uiso 1 1 calc R U . . .
H42B H 1.128338 0.446664 0.011107 0.058 Uiso 1 1 calc R U . . .
H42C H 1.133247 0.331155 0.002709 0.058 Uiso 1 1 calc R U . . .
C43 C 1.2849(5) 0.5014(4) 0.0668(3) 0.0297(10) Uani 1 1 d . . . . .
H43A H 1.276845 0.527570 0.114893 0.044 Uiso 1 1 calc R U . . .
H43B H 1.211301 0.538156 0.050898 0.044 Uiso 1 1 calc R U . . .
H43C H 1.350613 0.515177 0.026404 0.044 Uiso 1 1 calc R U . . .
C44 C 1.4475(4) 0.3328(4) 0.1689(3) 0.0322(11) Uani 1 1 d . . . . .
H44A H 1.524620 0.333150 0.135631 0.048 Uiso 1 1 calc R U . . .
H44B H 1.459213 0.277988 0.212106 0.048 Uiso 1 1 calc R U . . .
H44C H 1.400481 0.402672 0.188802 0.048 Uiso 1 1 calc R U . . .
C45 C 0.0430(4) 0.7250(4) 0.3104(3) 0.0342(11) Uani 1 1 d . . . . .
C46 C 0.6006(6) 0.1278(6) 0.4166(4) 0.0539(18) Uani 1 1 d . . . . .
C47 C 0.2315(6) 0.7906(6) 0.0858(4) 0.0545(17) Uani 1 1 d . . . . .
H47A H 0.177454 0.755525 0.085159 0.065 Uiso 1 1 calc R U . . .
H47B H 0.244997 0.774672 0.137884 0.065 Uiso 1 1 calc R U . . .
Cl1 Cl 0.36763(17) 0.73910(16) 0.01664(10) 0.0619(4) Uani 1 1 d . . . . .
Cl2 Cl 0.1649(2) 0.92880(17) 0.06718(15) 0.0787(6) Uani 1 1 d . . . . .
C48 C 0.0706(12) 0.8189(11) 0.5106(8) 0.074(5) Uani 0.5 1 d D . P A 1
H48A H 0.114491 0.845959 0.532335 0.089 Uiso 0.5 1 calc R U P A 1
H48B H 0.113201 0.808338 0.455630 0.089 Uiso 0.5 1 calc R U P A 1
Cl3 Cl 0.0659(4) 0.6972(4) 0.5607(2) 0.0735(11) Uani 0.5 1 d D U P A 1
Cl4 Cl -0.0668(7) 0.9085(5) 0.5170(4) 0.131(3) Uani 0.5 1 d D . P A 1
C49 C 0.8699(7) 0.2681(8) 0.0969(4) 0.064(2) Uani 1 1 d D . . . .
C50 C 0.8667(10) 0.1573(8) 0.1149(4) 0.083(3) Uani 1 1 d . . . . .
H50A H 0.854393 0.137027 0.070963 0.125 Uiso 1 1 calc R U . . .
H50B H 0.801706 0.155502 0.160784 0.125 Uiso 1 1 calc R U . . .
H50C H 0.942058 0.107306 0.124576 0.125 Uiso 1 1 calc R U . . .
N7 N 0.8742(6) 0.3467(6) 0.0827(3) 0.0662(18) Uani 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 C1 2.044(4) . ?
Rh1 N1 2.075(4) . ?
Rh1 N5 2.102(3) . ?
Rh1 C25 2.152(4) . ?
Rh1 C26 2.180(4) . ?
Rh1 C27 2.184(4) . ?
Rh1 C29 2.264(4) . ?
Rh1 C28 2.275(4) . ?
Rh2 C10 2.040(4) . ?
Rh2 N3 2.044(3) . ?
Rh2 N6 2.098(3) 2_766 ?
Rh2 C35 2.165(4) . ?
Rh2 C37 2.166(4) . ?
Rh2 C36 2.174(4) . ?
Rh2 C39 2.235(4) . ?
Rh2 C38 2.263(4) . ?
N1 N2 1.322(5) . ?
N1 C7 1.363(5) . ?
N2 C8 1.346(5) . ?
N3 N4 1.316(5) . ?
N3 C8 1.364(5) . ?
N4 C7 1.339(5) . ?
N5 C15 1.342(5) . ?
N5 C19 1.357(5) . ?
N6 C24 1.324(6) . ?
N6 C20 1.342(6) . ?
O1 S1 1.440(4) . ?
O2 S1 1.441(4) . ?
O3 S1 1.437(4) . ?
O4 S2 1.421(4) . ?
O5 S2 1.436(4) . ?
O6 S2 1.413(5) . ?
S1 C45 1.816(5) . ?
S2 C46 1.837(6) . ?
F1 C45 1.330(6) . ?
F2 C45 1.331(6) . ?
F3 C45 1.331(6) . ?
F4 C46 1.331(7) . ?
F5 C46 1.345(9) . ?
F6 C46 1.274(8) . ?
C1 C2 1.405(6) . ?
C1 C6 1.406(6) . ?
C2 C3 1.393(6) . ?
C3 C4 1.385(7) . ?
C4 C5 1.382(6) . ?
C5 C6 1.394(6) . ?
C6 C7 1.450(6) . ?
C8 C9 1.452(6) . ?
C9 C14 1.401(6) . ?
C9 C10 1.417(6) . ?
C10 C11 1.377(6) . ?
C11 C12 1.380(6) . ?
C12 C13 1.408(7) . ?
C13 C14 1.379(7) . ?
C15 C16 1.372(6) . ?
C16 C17 1.402(6) . ?
C17 C18 1.385(6) . ?
C17 C22 1.487(6) . ?
C18 C19 1.389(6) . ?
C20 C21 1.390(6) . ?
C21 C22 1.396(6) . ?
C22 C23 1.390(6) . ?
C23 C24 1.372(6) . ?
C25 C26 1.426(6) . ?
C25 C29 1.458(6) . ?
C25 C30 1.492(7) . ?
C26 C27 1.411(6) . ?
C26 C31 1.512(6) . ?
C27 C28 1.461(6) . ?
C27 C32 1.490(6) . ?
C28 C29 1.397(7) . ?
C28 C33 1.495(6) . ?
C29 C34 1.496(6) . ?
C35 C36 1.442(6) . ?
C35 C39 1.458(6) . ?
C35 C40 1.496(6) . ?
C36 C37 1.426(7) . ?
C36 C41 1.504(6) . ?
C37 C38 1.471(6) . ?
C37 C42 1.475(7) . ?
C38 C39 1.402(6) . ?
C38 C43 1.500(6) . ?
C39 C44 1.492(6) . ?
C47 Cl2 1.754(8) . ?
C47 Cl1 1.763(7) . ?
C48 Cl4 1.676(13) . ?
C48 Cl3 1.750(14) . ?
C49 N7 1.077(10) . ?
C49 C50 1.504(12) . ?

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 Rh1 N1 79.49(14) . . ?
C1 Rh1 N5 88.07(14) . . ?
N1 Rh1 N5 88.20(13) . . ?
C1 Rh1 C25 108.90(16) . . ?
N1 Rh1 C25 166.39(15) . . ?
N5 Rh1 C25 102.51(15) . . ?
C1 Rh1 C26 95.91(15) . . ?
N1 Rh1 C26 132.05(15) . . ?
N5 Rh1 C26 139.65(16) . . ?
C25 Rh1 C26 38.44(17) . . ?
C1 Rh1 C27 117.53(15) . . ?
N1 Rh1 C27 102.88(15) . . ?
N5 Rh1 C27 153.37(15) . . ?
C25 Rh1 C27 63.90(17) . . ?
C26 Rh1 C27 37.74(16) . . ?
C1 Rh1 C29 146.46(16) . . ?
N1 Rh1 C29 134.05(15) . . ?
N5 Rh1 C29 92.50(15) . . ?
C25 Rh1 C29 38.45(16) . . ?
C26 Rh1 C29 63.08(16) . . ?
C27 Rh1 C29 62.33(16) . . ?
C1 Rh1 C28 155.66(16) . . ?
N1 Rh1 C28 104.84(15) . . ?
N5 Rh1 C28 115.76(15) . . ?
C25 Rh1 C28 63.05(17) . . ?
C26 Rh1 C28 63.08(16) . . ?
C27 Rh1 C28 38.20(16) . . ?
C29 Rh1 C28 35.85(17) . . ?
C10 Rh2 N3 79.17(15) . . ?
C10 Rh2 N6 85.70(15) . 2_766 ?
N3 Rh2 N6 89.77(13) . 2_766 ?
C10 Rh2 C35 110.52(17) . . ?
N3 Rh2 C35 163.46(16) . . ?
N6 Rh2 C35 104.01(16) 2_766 . ?
C10 Rh2 C37 120.50(16) . . ?
N3 Rh2 C37 98.83(16) . . ?
N6 Rh2 C37 153.46(15) 2_766 . ?
C35 Rh2 C37 64.80(18) . . ?
C10 Rh2 C36 98.63(16) . . ?
N3 Rh2 C36 128.50(16) . . ?
N6 Rh2 C36 141.69(16) 2_766 . ?
C35 Rh2 C36 38.81(17) . . ?
C37 Rh2 C36 38.37(18) . . ?
C10 Rh2 C39 147.35(17) . . ?
N3 Rh2 C39 133.46(15) . . ?
N6 Rh2 C39 92.24(15) 2_766 . ?
C35 Rh2 C39 38.64(16) . . ?
C37 Rh2 C39 63.69(16) . . ?
C36 Rh2 C39 64.01(16) . . ?
C10 Rh2 C38 159.15(16) . . ?
N3 Rh2 C38 102.82(14) . . ?
N6 Rh2 C38 114.92(14) 2_766 . ?
C35 Rh2 C38 63.25(16) . . ?
C37 Rh2 C38 38.71(15) . . ?
C36 Rh2 C38 63.60(16) . . ?
C39 Rh2 C38 36.32(15) . . ?
N2 N1 C7 120.0(4) . . ?
N2 N1 Rh1 124.8(3) . . ?
C7 N1 Rh1 115.1(3) . . ?
N1 N2 C8 117.1(3) . . ?
N4 N3 C8 120.5(3) . . ?
N4 N3 Rh2 122.7(3) . . ?
C8 N3 Rh2 116.8(3) . . ?
N3 N4 C7 117.0(3) . . ?
C15 N5 C19 117.5(4) . . ?
C15 N5 Rh1 124.1(3) . . ?
C19 N5 Rh1 118.0(3) . . ?
C24 N6 C20 117.6(4) . . ?
C24 N6 Rh2 120.1(3) . 2_766 ?
C20 N6 Rh2 121.7(3) . 2_766 ?
O3 S1 O1 114.6(3) . . ?
O3 S1 O2 114.8(3) . . ?
O1 S1 O2 115.2(2) . . ?
O3 S1 C45 103.3(2) . . ?
O1 S1 C45 103.2(2) . . ?
O2 S1 C45 103.3(2) . . ?
O6 S2 O4 113.9(3) . . ?
O6 S2 O5 116.3(3) . . ?
O4 S2 O5 114.9(3) . . ?
O6 S2 C46 103.6(3) . . ?
O4 S2 C46 101.7(3) . . ?
O5 S2 C46 103.8(3) . . ?
C2 C1 C6 117.3(4) . . ?
C2 C1 Rh1 128.0(3) . . ?
C6 C1 Rh1 114.6(3) . . ?
C3 C2 C1 119.9(4) . . ?
C4 C3 C2 121.6(4) . . ?
C5 C4 C3 119.5(4) . . ?
C4 C5 C6 119.2(4) . . ?
C5 C6 C1 122.3(4) . . ?
C5 C6 C7 122.5(4) . . ?
C1 C6 C7 115.2(4) . . ?
N4 C7 N1 122.8(4) . . ?
N4 C7 C6 121.7(4) . . ?
N1 C7 C6 115.4(4) . . ?
N2 C8 N3 122.2(4) . . ?
N2 C8 C9 123.6(4) . . ?
N3 C8 C9 114.2(4) . . ?
C14 C9 C10 121.7(4) . . ?
C14 C9 C8 123.6(4) . . ?
C10 C9 C8 114.7(4) . . ?
C11 C10 C9 116.3(4) . . ?
C11 C10 Rh2 128.9(3) . . ?
C9 C10 Rh2 114.6(3) . . ?
C10 C11 C12 122.7(4) . . ?
C11 C12 C13 120.7(4) . . ?
C14 C13 C12 118.2(4) . . ?
C13 C14 C9 120.4(4) . . ?
N5 C15 C16 123.1(4) . . ?
C15 C16 C17 119.6(4) . . ?
C18 C17 C16 117.8(4) . . ?
C18 C17 C22 120.9(4) . . ?
C16 C17 C22 121.3(4) . . ?
C17 C18 C19 119.3(4) . . ?
N5 C19 C18 122.6(4) . . ?
N6 C20 C21 122.6(4) . . ?
C20 C21 C22 119.2(4) . . ?
C23 C22 C21 117.4(4) . . ?
C23 C22 C17 121.3(4) . . ?
C21 C22 C17 121.2(4) . . ?
C24 C23 C22 119.2(4) . . ?
N6 C24 C23 124.0(4) . . ?
C26 C25 C29 107.5(4) . . ?
C26 C25 C30 126.9(4) . . ?
C29 C25 C30 124.5(4) . . ?
C26 C25 Rh1 71.8(2) . . ?
C29 C25 Rh1 74.9(2) . . ?
C30 C25 Rh1 128.3(3) . . ?
C27 C26 C25 107.9(4) . . ?
C27 C26 C31 126.8(4) . . ?
C25 C26 C31 125.1(4) . . ?
C27 C26 Rh1 71.3(2) . . ?
C25 C26 Rh1 69.7(2) . . ?
C31 C26 Rh1 128.2(3) . . ?
C26 C27 C28 108.5(4) . . ?
C26 C27 C32 126.5(4) . . ?
C28 C27 C32 124.4(4) . . ?
C26 C27 Rh1 71.0(2) . . ?
C28 C27 Rh1 74.3(2) . . ?
C32 C27 Rh1 127.6(3) . . ?
C29 C28 C27 107.3(4) . . ?
C29 C28 C33 127.4(4) . . ?
C27 C28 C33 125.2(4) . . ?
C29 C28 Rh1 71.7(2) . . ?
C27 C28 Rh1 67.5(2) . . ?
C33 C28 Rh1 128.4(3) . . ?
C28 C29 C25 108.5(4) . . ?
C28 C29 C34 126.5(4) . . ?
C25 C29 C34 125.0(4) . . ?
C28 C29 Rh1 72.5(2) . . ?
C25 C29 Rh1 66.6(2) . . ?
C34 C29 Rh1 127.4(3) . . ?
C36 C35 C39 107.5(4) . . ?
C36 C35 C40 126.7(4) . . ?
C39 C35 C40 125.2(4) . . ?
C36 C35 Rh2 70.9(2) . . ?
C39 C35 Rh2 73.3(2) . . ?
C40 C35 Rh2 128.4(3) . . ?
C37 C36 C35 108.1(4) . . ?
C37 C36 C41 126.1(4) . . ?
C35 C36 C41 125.9(5) . . ?
C37 C36 Rh2 70.5(2) . . ?
C35 C36 Rh2 70.3(2) . . ?
C41 C36 Rh2 126.4(3) . . ?
C36 C37 C38 107.7(4) . . ?
C36 C37 C42 126.5(4) . . ?
C38 C37 C42 125.6(4) . . ?
C36 C37 Rh2 71.1(2) . . ?
C38 C37 Rh2 74.2(2) . . ?
C42 C37 Rh2 124.3(3) . . ?
C39 C38 C37 107.9(4) . . ?
C39 C38 C43 126.2(4) . . ?
C37 C38 C43 125.9(4) . . ?
C39 C38 Rh2 70.8(2) . . ?
C37 C38 Rh2 67.1(2) . . ?
C43 C38 Rh2 128.6(3) . . ?
C38 C39 C35 108.7(4) . . ?
C38 C39 C44 126.3(4) . . ?
C35 C39 C44 125.1(4) . . ?
C38 C39 Rh2 72.9(2) . . ?
C35 C39 Rh2 68.1(2) . . ?
C44 C39 Rh2 124.8(3) . . ?
F1 C45 F3 108.1(4) . . ?
F1 C45 F2 107.3(5) . . ?
F3 C45 F2 105.2(5) . . ?
F1 C45 S1 112.5(4) . . ?
F3 C45 S1 111.7(4) . . ?
F2 C45 S1 111.7(4) . . ?
F6 C46 F4 109.0(7) . . ?
F6 C46 F5 109.2(6) . . ?
F4 C46 F5 105.6(5) . . ?
F6 C46 S2 112.2(5) . . ?
F4 C46 S2 111.6(4) . . ?
F5 C46 S2 109.0(5) . . ?
Cl2 C47 Cl1 111.2(3) . . ?
Cl4 C48 Cl3 110.6(8) . . ?
N7 C49 C50 178.4(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
C7 N1 N2 C8 1.5(5) . . . . ?
Rh1 N1 N2 C8 -173.8(3) . . . . ?
C8 N3 N4 C7 0.0(5) . . . . ?
Rh2 N3 N4 C7 -176.9(3) . . . . ?
C6 C1 C2 C3 2.9(6) . . . . ?
Rh1 C1 C2 C3 179.7(3) . . . . ?
C1 C2 C3 C4 -0.3(7) . . . . ?
C2 C3 C4 C5 -1.5(7) . . . . ?
C3 C4 C5 C6 0.7(7) . . . . ?
C4 C5 C6 C1 2.1(7) . . . . ?
C4 C5 C6 C7 -176.5(4) . . . . ?
C2 C1 C6 C5 -3.8(6) . . . . ?
Rh1 C1 C6 C5 179.0(3) . . . . ?
C2 C1 C6 C7 174.9(3) . . . . ?
Rh1 C1 C6 C7 -2.3(4) . . . . ?
N3 N4 C7 N1 5.6(6) . . . . ?
N3 N4 C7 C6 -179.5(3) . . . . ?
N2 N1 C7 N4 -6.5(6) . . . . ?
Rh1 N1 C7 N4 169.2(3) . . . . ?
N2 N1 C7 C6 178.3(3) . . . . ?
Rh1 N1 C7 C6 -5.9(4) . . . . ?
C5 C6 C7 N4 8.9(6) . . . . ?
C1 C6 C7 N4 -169.7(4) . . . . ?
C5 C6 C7 N1 -175.8(4) . . . . ?
C1 C6 C7 N1 5.5(5) . . . . ?
N1 N2 C8 N3 4.1(6) . . . . ?
N1 N2 C8 C9 -176.7(4) . . . . ?
N4 N3 C8 N2 -4.9(6) . . . . ?
Rh2 N3 C8 N2 172.1(3) . . . . ?
N4 N3 C8 C9 175.8(3) . . . . ?
Rh2 N3 C8 C9 -7.2(4) . . . . ?
N2 C8 C9 C14 3.8(7) . . . . ?
N3 C8 C9 C14 -176.9(4) . . . . ?
N2 C8 C9 C10 -177.4(4) . . . . ?
N3 C8 C9 C10 1.8(5) . . . . ?
C14 C9 C10 C11 -1.5(6) . . . . ?
C8 C9 C10 C11 179.7(4) . . . . ?
C14 C9 C10 Rh2 -176.9(3) . . . . ?
C8 C9 C10 Rh2 4.2(5) . . . . ?
C9 C10 C11 C12 0.9(6) . . . . ?
Rh2 C10 C11 C12 175.6(3) . . . . ?
C10 C11 C12 C13 -0.1(7) . . . . ?
C11 C12 C13 C14 -0.1(8) . . . . ?
C12 C13 C14 C9 -0.5(8) . . . . ?
C10 C9 C14 C13 1.4(7) . . . . ?
C8 C9 C14 C13 -179.9(4) . . . . ?
C19 N5 C15 C16 -2.5(6) . . . . ?
Rh1 N5 C15 C16 170.7(3) . . . . ?
N5 C15 C16 C17 0.6(7) . . . . ?
C15 C16 C17 C18 1.1(6) . . . . ?
C15 C16 C17 C22 -176.5(4) . . . . ?
C16 C17 C18 C19 -1.0(7) . . . . ?
C22 C17 C18 C19 176.7(4) . . . . ?
C15 N5 C19 C18 2.6(7) . . . . ?
Rh1 N5 C19 C18 -171.0(4) . . . . ?
C17 C18 C19 N5 -0.9(7) . . . . ?
C24 N6 C20 C21 0.3(7) . . . . ?
Rh2 N6 C20 C21 -171.0(4) 2_766 . . . ?
N6 C20 C21 C22 -1.1(7) . . . . ?
C20 C21 C22 C23 0.3(7) . . . . ?
C20 C21 C22 C17 176.9(4) . . . . ?
C18 C17 C22 C23 18.7(7) . . . . ?
C16 C17 C22 C23 -163.7(4) . . . . ?
C18 C17 C22 C21 -157.8(5) . . . . ?
C16 C17 C22 C21 19.8(6) . . . . ?
C21 C22 C23 C24 1.2(7) . . . . ?
C17 C22 C23 C24 -175.4(4) . . . . ?
C20 N6 C24 C23 1.3(7) . . . . ?
Rh2 N6 C24 C23 172.8(4) 2_766 . . . ?
C22 C23 C24 N6 -2.1(8) . . . . ?
C29 C25 C26 C27 -5.7(4) . . . . ?
C30 C25 C26 C27 -173.9(4) . . . . ?
Rh1 C25 C26 C27 61.4(3) . . . . ?
C29 C25 C26 C31 169.9(4) . . . . ?
C30 C25 C26 C31 1.7(7) . . . . ?
Rh1 C25 C26 C31 -123.0(4) . . . . ?
C29 C25 C26 Rh1 -67.0(3) . . . . ?
C30 C25 C26 Rh1 124.7(4) . . . . ?
C25 C26 C27 C28 4.9(5) . . . . ?
C31 C26 C27 C28 -170.6(4) . . . . ?
Rh1 C26 C27 C28 65.3(3) . . . . ?
C25 C26 C27 C32 176.4(4) . . . . ?
C31 C26 C27 C32 0.9(7) . . . . ?
Rh1 C26 C27 C32 -123.2(4) . . . . ?
C25 C26 C27 Rh1 -60.4(3) . . . . ?
C31 C26 C27 Rh1 124.1(4) . . . . ?
C26 C27 C28 C29 -2.3(5) . . . . ?
C32 C27 C28 C29 -173.9(4) . . . . ?
Rh1 C27 C28 C29 60.9(3) . . . . ?
C26 C27 C28 C33 174.8(4) . . . . ?
C32 C27 C28 C33 3.1(7) . . . . ?
Rh1 C27 C28 C33 -122.0(4) . . . . ?
C26 C27 C28 Rh1 -63.2(3) . . . . ?
C32 C27 C28 Rh1 125.1(4) . . . . ?
C27 C28 C29 C25 -1.3(5) . . . . ?
C33 C28 C29 C25 -178.2(4) . . . . ?
Rh1 C28 C29 C25 57.0(3) . . . . ?
C27 C28 C29 C34 177.6(4) . . . . ?
C33 C28 C29 C34 0.7(8) . . . . ?
Rh1 C28 C29 C34 -124.0(5) . . . . ?
C27 C28 C29 Rh1 -58.3(3) . . . . ?
C33 C28 C29 Rh1 124.7(5) . . . . ?
C26 C25 C29 C28 4.3(5) . . . . ?
C30 C25 C29 C28 172.9(4) . . . . ?
Rh1 C25 C29 C28 -60.7(3) . . . . ?
C26 C25 C29 C34 -174.6(4) . . . . ?
C30 C25 C29 C34 -6.0(7) . . . . ?
Rh1 C25 C29 C34 120.4(4) . . . . ?
C26 C25 C29 Rh1 65.0(3) . . . . ?
C30 C25 C29 Rh1 -126.4(4) . . . . ?
C39 C35 C36 C37 -4.0(5) . . . . ?
C40 C35 C36 C37 -175.1(4) . . . . ?
Rh2 C35 C36 C37 60.7(3) . . . . ?
C39 C35 C36 C41 174.1(4) . . . . ?
C40 C35 C36 C41 3.0(7) . . . . ?
Rh2 C35 C36 C41 -121.2(5) . . . . ?
C39 C35 C36 Rh2 -64.7(3) . . . . ?
C40 C35 C36 Rh2 124.2(5) . . . . ?
C35 C36 C37 C38 5.2(5) . . . . ?
C41 C36 C37 C38 -172.9(4) . . . . ?
Rh2 C36 C37 C38 65.7(3) . . . . ?
C35 C36 C37 C42 -179.8(4) . . . . ?
C41 C36 C37 C42 2.1(7) . . . . ?
Rh2 C36 C37 C42 -119.2(5) . . . . ?
C35 C36 C37 Rh2 -60.5(3) . . . . ?
C41 C36 C37 Rh2 121.4(5) . . . . ?
C36 C37 C38 C39 -4.5(5) . . . . ?
C42 C37 C38 C39 -179.6(4) . . . . ?
Rh2 C37 C38 C39 59.2(3) . . . . ?
C36 C37 C38 C43 174.3(4) . . . . ?
C42 C37 C38 C43 -0.8(7) . . . . ?
Rh2 C37 C38 C43 -122.0(4) . . . . ?
C36 C37 C38 Rh2 -63.7(3) . . . . ?
C42 C37 C38 Rh2 121.2(5) . . . . ?
C37 C38 C39 C35 2.0(5) . . . . ?
C43 C38 C39 C35 -176.8(4) . . . . ?
Rh2 C38 C39 C35 58.9(3) . . . . ?
C37 C38 C39 C44 -177.9(4) . . . . ?
C43 C38 C39 C44 3.3(7) . . . . ?
Rh2 C38 C39 C44 -121.0(5) . . . . ?
C37 C38 C39 Rh2 -56.9(3) . . . . ?
C43 C38 C39 Rh2 124.3(4) . . . . ?
C36 C35 C39 C38 1.1(5) . . . . ?
C40 C35 C39 C38 172.4(4) . . . . ?
Rh2 C35 C39 C38 -62.0(3) . . . . ?
C36 C35 C39 C44 -178.9(4) . . . . ?
C40 C35 C39 C44 -7.6(7) . . . . ?
Rh2 C35 C39 C44 118.0(4) . . . . ?
C36 C35 C39 Rh2 63.1(3) . . . . ?
C40 C35 C39 Rh2 -125.6(5) . . . . ?
O3 S1 C45 F1 57.2(4) . . . . ?
O1 S1 C45 F1 176.9(4) . . . . ?
O2 S1 C45 F1 -62.8(4) . . . . ?
O3 S1 C45 F3 -64.6(4) . . . . ?
O1 S1 C45 F3 55.1(4) . . . . ?
O2 S1 C45 F3 175.4(4) . . . . ?
O3 S1 C45 F2 177.9(4) . . . . ?
O1 S1 C45 F2 -62.4(5) . . . . ?
O2 S1 C45 F2 57.9(5) . . . . ?
O6 S2 C46 F6 177.7(6) . . . . ?
O4 S2 C46 F6 -63.9(6) . . . . ?
O5 S2 C46 F6 55.7(7) . . . . ?
O6 S2 C46 F4 -59.6(6) . . . . ?
O4 S2 C46 F4 58.8(6) . . . . ?
O5 S2 C46 F4 178.4(5) . . . . ?
O6 S2 C46 F5 56.7(5) . . . . ?
O4 S2 C46 F5 175.1(4) . . . . ?
O5 S2 C46 F5 -65.3(5) . . . . ?

_refine_diff_density_max         1.504
_refine_diff_density_min         -0.751
_refine_diff_density_rms         0.182

####################################################################### 
# 
# 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_2g
_database_code_depnum_ccdc_archive 'CCDC 1580683'
_audit_update_record             
;
2018-05-08 deposited with the CCDC.
2018-05-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C111 H122 Cl8 F12 Ir4 N12 O16 S4'
_chemical_formula_weight         3288.84

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           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                   25.984(2)
_cell_length_b                   16.1535(13)
_cell_length_c                   29.502(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.8870(10)
_cell_angle_gamma                90
_cell_volume                     12354.6(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    203(2)
_cell_measurement_reflns_used    7579
_cell_measurement_theta_min      2.16
_cell_measurement_theta_max      25.93

_exptl_crystal_description       sheet
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.768
_exptl_crystal_F_000             6464
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    4.619
_shelx_estimated_absorpt_T_min   0.404
_shelx_estimated_absorpt_T_max   0.874
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.560
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      203(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            79739
_diffrn_reflns_av_unetI/netI     0.1237
_diffrn_reflns_av_R_equivalents  0.1150
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         1.011
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             24139
_reflns_number_gt                12942
_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. 
  
 Structure factors included contributions from the .fab file. 
  
 _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-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 45 ISOR and 6 DFIX instructions were used to restrain 
 anions, ligands and Cp* fragments so that there were 276 
 restraints in the data. Hydrogen of methanol and water 
 molecules could not be found and others were put in 
 calculated positions. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1175P)²+94.4424P] 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         24139
_refine_ls_number_parameters     1434
_refine_ls_number_restraints     276
_refine_ls_R_factor_all          0.1505
_refine_ls_R_factor_gt           0.0680
_refine_ls_wR_factor_ref         0.2342
_refine_ls_wR_factor_gt          0.1772
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_restrained_S_all      0.999
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.89181(2) 0.74377(4) 0.39529(2) 0.03296(16) Uani 1 1 d . . . . .
Ir2 Ir 0.94126(2) 1.15421(4) 0.39232(2) 0.03159(16) Uani 1 1 d . . . . .
Ir3 Ir 0.87780(2) 0.76337(4) -0.13023(2) 0.03623(17) Uani 1 1 d . . . . .
Ir4 Ir 0.82307(2) 1.16943(4) -0.12969(2) 0.03511(17) Uani 1 1 d . . . . .
N1 N 0.9034(4) 0.8685(6) 0.3965(3) 0.024(2) Uani 1 1 d . U . . .
N2 N 0.8644(4) 0.9260(8) 0.3962(4) 0.037(3) Uani 1 1 d . U . . .
N3 N 0.9290(4) 1.0287(7) 0.3946(4) 0.027(3) Uani 1 1 d . . . . .
N4 N 0.9674(4) 0.9768(7) 0.3936(4) 0.029(3) Uani 1 1 d . . . . .
N5 N 0.8631(4) 0.8844(8) -0.1364(4) 0.035(3) Uani 1 1 d . . . . .
N6 N 0.9020(4) 0.9425(8) -0.1314(4) 0.038(3) Uani 1 1 d . . . . .
N7 N 0.8365(5) 1.0454(9) -0.1357(4) 0.044(3) Uani 1 1 d . . . . .
N8 N 0.7989(4) 0.9918(8) -0.1398(4) 0.034(3) Uani 1 1 d . . . . .
N9 N 0.8879(5) 0.7525(7) 0.3245(4) 0.038(3) Uani 1 1 d . . . . .
N10 N 0.8625(4) 0.7729(8) -0.0613(4) 0.036(3) Uani 1 1 d . U . . .
N11 N 0.9187(5) 1.1483(7) 0.3231(4) 0.033(3) Uani 1 1 d . . . . .
N12 N 0.8411(4) 1.1562(8) -0.0599(4) 0.033(3) Uani 1 1 d . . . . .
O1 O 0.3008(6) -0.0345(10) -0.0044(7) 0.119(7) Uani 1 1 d . . . . .
O2 O 0.2507(6) 0.0592(12) -0.0479(6) 0.107(6) Uani 1 1 d . . . . .
O3 O 0.3401(6) 0.0762(10) -0.0421(7) 0.116(7) Uani 1 1 d . . . . .
O4 O 0.0898(6) 0.0692(11) 0.2868(5) 0.104(6) Uani 1 1 d . U . . .
O5 O 0.1401(7) 0.0180(14) 0.2281(6) 0.131(7) Uani 1 1 d . U . . .
O6 O 0.1367(8) -0.0534(12) 0.2980(9) 0.167(10) Uani 1 1 d . U . . .
O7 O 0.8283(7) 0.5099(10) -0.0278(6) 0.112(6) Uani 1 1 d . U . . .
O8 O 0.8209(8) 0.3806(10) 0.0097(8) 0.129(7) Uani 1 1 d . U . . .
O9 O 0.8277(9) 0.5026(13) 0.0531(7) 0.152(8) Uani 1 1 d . U . . .
O10 O 0.3888(11) -0.0047(15) 0.7100(11) 0.205(12) Uani 1 1 d . U . . .
O11 O 0.4492(8) -0.0148(14) 0.7731(9) 0.169(10) Uani 1 1 d . U . . .
O12 O 0.4009(15) 0.110(2) 0.7577(13) 0.268(17) Uani 1 1 d . U . . .
S1 S 0.2961(2) 0.0450(3) -0.02402(19) 0.0640(14) Uani 1 1 d . . . . .
S2 S 0.13208(19) 0.0203(3) 0.27598(17) 0.0591(12) Uani 1 1 d . . . . .
S3 S 0.8421(3) 0.4610(4) 0.0114(2) 0.0813(17) Uani 1 1 d D . . . .
S4 S 0.4264(3) 0.0411(6) 0.7427(3) 0.111(2) Uani 1 1 d D . . . .
F1 F 0.2847(7) 0.1893(10) 0.0114(6) 0.145(7) Uani 1 1 d . U . . .
F2 F 0.2490(7) 0.0905(10) 0.0457(6) 0.131(6) Uani 1 1 d . U . . .
F3 F 0.3284(7) 0.1074(13) 0.0519(6) 0.159(8) Uani 1 1 d . U . . .
F4 F 0.2296(5) 0.0310(12) 0.2937(6) 0.140(7) Uani 1 1 d . U . . .
F5 F 0.1920(10) 0.1413(15) 0.2880(11) 0.227(12) Uani 1 1 d . U . . .
F6 F 0.1842(8) 0.0839(19) 0.3413(8) 0.223(12) Uani 1 1 d D U . . .
F7 F 0.9295(6) 0.5267(9) 0.0223(7) 0.140(6) Uani 1 1 d . U . . .
F8 F 0.9231(7) 0.4068(11) 0.0540(7) 0.153(7) Uani 1 1 d . . . . .
F9 F 0.9247(8) 0.4136(13) -0.0189(8) 0.162(8) Uani 1 1 d . . . . .
F10 F 0.5019(13) 0.1071(19) 0.7364(12) 0.299(16) Uani 1 1 d D U . . .
F11 F 0.4888(14) -0.002(2) 0.6862(10) 0.289(16) Uani 1 1 d D U . . .
F12 F 0.4547(9) 0.1152(15) 0.6704(8) 0.204(10) Uani 1 1 d D U . . .
C1 C 0.9732(5) 0.7490(7) 0.3945(4) 0.024(3) Uani 1 1 d . U . . .
C2 C 1.0060(5) 0.6843(9) 0.3928(5) 0.036(4) Uani 1 1 d . U . . .
H2 H 0.9937 0.6295 0.3917 0.043 Uiso 1 1 calc R U . . .
C3 C 1.0596(6) 0.7015(11) 0.3926(5) 0.048(4) Uani 1 1 d . . . . .
H3 H 1.0827 0.6567 0.3919 0.058 Uiso 1 1 calc R U . . .
C4 C 1.0792(6) 0.7793(10) 0.3935(6) 0.044(4) Uani 1 1 d . . . . .
H4 H 1.1151 0.7881 0.3950 0.053 Uiso 1 1 calc R U . . .
C5 C 1.0444(6) 0.8478(10) 0.3922(5) 0.042(4) Uani 1 1 d . . . . .
H5 H 1.0563 0.9025 0.3903 0.050 Uiso 1 1 calc R U . . .
C6 C 0.9912(5) 0.8297(9) 0.3938(4) 0.028(3) Uani 1 1 d . . . . .
C7 C 0.9534(5) 0.8972(9) 0.3943(5) 0.032(3) Uani 1 1 d . U . . .
C8 C 0.8794(6) 1.0029(10) 0.3974(5) 0.037(4) Uani 1 1 d . . . . .
C9 C 0.8418(6) 1.0716(10) 0.4010(5) 0.041(4) Uani 1 1 d . . . . .
C10 C 0.8615(6) 1.1475(8) 0.4009(4) 0.034(3) Uani 1 1 d . U . . .
C11 C 0.8282(6) 1.2167(9) 0.4070(5) 0.040(4) Uani 1 1 d . U . . .
H11 H 0.8411 1.2711 0.4080 0.048 Uiso 1 1 calc R U . . .
C12 C 0.7783(7) 1.2014(12) 0.4111(7) 0.063(6) Uani 1 1 d . . . . .
H12 H 0.7565 1.2462 0.4167 0.076 Uiso 1 1 calc R U . . .
C13 C 0.7569(7) 1.1219(12) 0.4076(7) 0.067(6) Uani 1 1 d . . . . .
H13 H 0.7210 1.1140 0.4070 0.080 Uiso 1 1 calc R U . . .
C14 C 0.7900(7) 1.0551(11) 0.4049(7) 0.057(5) Uani 1 1 d . . . . .
H14 H 0.7777 1.0005 0.4058 0.068 Uiso 1 1 calc R U . . .
C15 C 0.7972(6) 0.7663(9) -0.1445(5) 0.034(3) Uani 1 1 d . U . . .
C16 C 0.7652(6) 0.6990(9) -0.1472(5) 0.039(4) Uani 1 1 d . . . . .
H16 H 0.7786 0.6455 -0.1423 0.047 Uiso 1 1 calc R U . . .
C17 C 0.7120(6) 0.7107(11) -0.1574(5) 0.047(4) Uani 1 1 d . . . . .
H17 H 0.6903 0.6641 -0.1607 0.057 Uiso 1 1 calc R U . . .
C18 C 0.6912(6) 0.7868(11) -0.1625(5) 0.044(4) Uani 1 1 d . . . . .
H18 H 0.6556 0.7939 -0.1696 0.052 Uiso 1 1 calc R U . . .
C19 C 0.7247(6) 0.8557(12) -0.1570(5) 0.046(4) Uani 1 1 d . . . . .
H19 H 0.7112 0.9096 -0.1594 0.056 Uiso 1 1 calc R U . . .
C20 C 0.7776(5) 0.8442(9) -0.1481(4) 0.029(3) Uani 1 1 d . . . . .
C21 C 0.8120(5) 0.9128(10) -0.1431(4) 0.034(4) Uani 1 1 d . . . . .
C22 C 0.8864(5) 1.0196(11) -0.1366(5) 0.036(4) Uani 1 1 d . . . . .
C23 C 0.9243(6) 1.0885(10) -0.1369(5) 0.038(4) Uani 1 1 d . . . . .
C24 C 0.9032(6) 1.1671(9) -0.1353(5) 0.038(4) Uani 1 1 d . U . . .
C25 C 0.9353(6) 1.2338(12) -0.1386(6) 0.052(5) Uani 1 1 d . . . . .
H25 H 0.9220 1.2879 -0.1387 0.063 Uiso 1 1 calc R U . . .
C26 C 0.9872(7) 1.2209(13) -0.1418(8) 0.075(7) Uani 1 1 d . . . . .
H26 H 1.0085 1.2671 -0.1455 0.090 Uiso 1 1 calc R U . . .
C27 C 1.0088(7) 1.1460(12) -0.1399(8) 0.069(6) Uani 1 1 d . . . . .
H27 H 1.0448 1.1400 -0.1386 0.083 Uiso 1 1 calc R U . . .
C28 C 0.9754(6) 1.0736(11) -0.1400(6) 0.055(5) Uani 1 1 d . . . . .
H28 H 0.9885 1.0196 -0.1421 0.067 Uiso 1 1 calc R U . . .
C29 C 0.8531(6) 0.8059(10) 0.3028(5) 0.042(4) Uani 1 1 d . . . . .
H29 H 0.8334 0.8408 0.3203 0.050 Uiso 1 1 calc R U . . .
C30 C 0.8463(6) 0.8098(10) 0.2567(5) 0.042(4) Uani 1 1 d . . . . .
H30 H 0.8238 0.8496 0.2431 0.051 Uiso 1 1 calc R U . . .
C31 C 0.8722(6) 0.7551(9) 0.2293(5) 0.035(3) Uani 1 1 d . . . . .
C32 C 0.9047(6) 0.6990(11) 0.2509(5) 0.045(4) Uani 1 1 d . . . . .
H32 H 0.9216 0.6596 0.2338 0.055 Uiso 1 1 calc R U . . .
C33 C 0.9129(6) 0.6996(10) 0.2979(5) 0.043(4) Uani 1 1 d . . . . .
H33 H 0.9366 0.6620 0.3117 0.051 Uiso 1 1 calc R U . . .
C34 C 0.8655(6) 0.7595(9) 0.1779(5) 0.037(4) Uani 1 1 d . . . . .
C35 C 0.8750(6) 0.6891(11) 0.1521(5) 0.042(4) Uani 1 1 d . . . . .
H35 H 0.8833 0.6385 0.1665 0.050 Uiso 1 1 calc R U . . .
C36 C 0.8722(6) 0.6944(10) 0.1066(6) 0.041(4) Uani 1 1 d . . . . .
H36 H 0.8804 0.6475 0.0897 0.049 Uiso 1 1 calc R U . . .
C37 C 0.8572(5) 0.7675(10) 0.0834(5) 0.036(4) Uani 1 1 d . . . . .
C38 C 0.8458(6) 0.8348(11) 0.1088(6) 0.049(4) Uani 1 1 d . . . . .
H38 H 0.8350 0.8842 0.0942 0.058 Uiso 1 1 calc R U . . .
C39 C 0.8500(6) 0.8311(10) 0.1563(5) 0.037(4) Uani 1 1 d . . . . .
H39 H 0.8420 0.8779 0.1734 0.044 Uiso 1 1 calc R U . . .
C40 C 0.8399(6) 0.7096(9) -0.0409(5) 0.037(4) Uani 1 1 d . . . . .
H40 H 0.8258 0.6663 -0.0591 0.044 Uiso 1 1 calc R U . . .
C41 C 0.8363(6) 0.7053(10) 0.0054(5) 0.042(4) Uani 1 1 d . . . . .
H41 H 0.8204 0.6599 0.0186 0.050 Uiso 1 1 calc R U . . .
C42 C 0.8575(5) 0.7722(10) 0.0331(4) 0.035(4) Uani 1 1 d . . . . .
C43 C 0.8798(7) 0.8368(11) 0.0123(5) 0.053(5) Uani 1 1 d . . . . .
H43 H 0.8946 0.8806 0.0296 0.063 Uiso 1 1 calc R U . . .
C44 C 0.8804(7) 0.8375(12) -0.0339(6) 0.060(5) Uani 1 1 d . . . . .
H44 H 0.8938 0.8845 -0.0478 0.071 Uiso 1 1 calc R U . . .
C45 C 0.8839(6) 1.2006(12) 0.3021(5) 0.052(5) Uani 1 1 d . . . . .
H45 H 0.8661 1.2370 0.3203 0.062 Uiso 1 1 calc R U . . .
C46 C 0.8733(7) 1.2037(10) 0.2565(5) 0.049(4) Uani 1 1 d . . . . .
H46 H 0.8512 1.2448 0.2437 0.058 Uiso 1 1 calc R U . . .
C47 C 0.8954(6) 1.1452(9) 0.2285(5) 0.038(4) Uani 1 1 d . . . . .
C48 C 0.9282(6) 1.0887(11) 0.2491(5) 0.046(4) Uani 1 1 d . . . . .
H48 H 0.9420 1.0465 0.2317 0.056 Uiso 1 1 calc R U . . .
C49 C 0.9417(6) 1.0925(9) 0.2961(5) 0.042(4) Uani 1 1 d . . . . .
H49 H 0.9668 1.0562 0.3091 0.050 Uiso 1 1 calc R U . . .
C50 C 0.8816(6) 1.1463(10) 0.1795(5) 0.043(4) Uani 1 1 d . . . . .
C51 C 0.8695(6) 1.2220(10) 0.1555(5) 0.041(4) Uani 1 1 d . . . . .
H51 H 0.8675 1.2722 0.1714 0.049 Uiso 1 1 calc R U . . .
C52 C 0.8613(6) 1.2198(12) 0.1111(5) 0.046(4) Uani 1 1 d . . . . .
H52 H 0.8561 1.2704 0.0958 0.056 Uiso 1 1 calc R U . . .
C53 C 0.8597(6) 1.1461(10) 0.0844(5) 0.037(4) Uani 1 1 d . . . . .
C54 C 0.8707(7) 1.0776(11) 0.1091(5) 0.054(5) Uani 1 1 d . . . . .
H54 H 0.8709 1.0277 0.0928 0.065 Uiso 1 1 calc R U . . .
C55 C 0.8814(7) 1.0717(12) 0.1539(6) 0.058(5) Uani 1 1 d . . . . .
H55 H 0.8884 1.0203 0.1679 0.070 Uiso 1 1 calc R U . . .
C56 C 0.8707(6) 1.2106(9) -0.0362(5) 0.037(4) Uani 1 1 d . . . . .
H56 H 0.8871 1.2519 -0.0525 0.045 Uiso 1 1 calc R U . . .
C57 C 0.8789(6) 1.2105(9) 0.0105(5) 0.036(3) Uani 1 1 d . . . . .
H57 H 0.8998 1.2510 0.0254 0.043 Uiso 1 1 calc R U . . .
C58 C 0.8552(5) 1.1487(10) 0.0351(5) 0.036(3) Uani 1 1 d . . . . .
C59 C 0.8233(6) 1.0895(11) 0.0106(5) 0.051(5) Uani 1 1 d . . . . .
H59 H 0.8068 1.0466 0.0256 0.061 Uiso 1 1 calc R U . . .
C60 C 0.8177(5) 1.0980(11) -0.0360(5) 0.042(4) Uani 1 1 d . . . . .
H60 H 0.7959 1.0604 -0.0523 0.050 Uiso 1 1 calc R U . . .
C61 C 0.8597(6) 0.6178(8) 0.3990(6) 0.042(4) Uani 1 1 d . . . . .
C62 C 0.8864(7) 0.6372(10) 0.4417(6) 0.050(4) Uani 1 1 d . . . . .
C63 C 0.8645(7) 0.7057(12) 0.4608(6) 0.057(5) Uani 1 1 d . . . . .
C64 C 0.8171(6) 0.7293(10) 0.4312(5) 0.037(4) Uani 1 1 d . . . . .
C65 C 0.8175(7) 0.6751(11) 0.3969(6) 0.052(5) Uani 1 1 d . . . . .
C66 C 0.8706(7) 0.5460(10) 0.3707(6) 0.056(5) Uani 1 1 d . . . . .
H66A H 0.9076 0.5401 0.3691 0.084 Uiso 1 1 calc R U . . .
H66B H 0.8546 0.5539 0.3403 0.084 Uiso 1 1 calc R U . . .
H66C H 0.8567 0.4964 0.3839 0.084 Uiso 1 1 calc R U . . .
C67 C 0.9298(8) 0.5864(12) 0.4638(7) 0.071(6) Uani 1 1 d . . . . .
H67A H 0.9484 0.6190 0.4872 0.106 Uiso 1 1 calc R U . . .
H67B H 0.9532 0.5702 0.4412 0.106 Uiso 1 1 calc R U . . .
H67C H 0.9158 0.5373 0.4774 0.106 Uiso 1 1 calc R U . . .
C68 C 0.8770(8) 0.7429(15) 0.5055(6) 0.079(7) Uani 1 1 d . . . . .
H68A H 0.9134 0.7355 0.5139 0.119 Uiso 1 1 calc R U . . .
H68B H 0.8569 0.7164 0.5278 0.119 Uiso 1 1 calc R U . . .
H68C H 0.8690 0.8016 0.5042 0.119 Uiso 1 1 calc R U . . .
C69 C 0.7814(7) 0.7961(12) 0.4419(7) 0.067(6) Uani 1 1 d . . . . .
H69A H 0.7617 0.8132 0.4143 0.101 Uiso 1 1 calc R U . . .
H69B H 0.8008 0.8429 0.4545 0.101 Uiso 1 1 calc R U . . .
H69C H 0.7580 0.7764 0.4638 0.101 Uiso 1 1 calc R U . . .
C70 C 0.7745(7) 0.6719(14) 0.3560(7) 0.076(6) Uani 1 1 d . . . . .
H70A H 0.7493 0.6298 0.3621 0.115 Uiso 1 1 calc R U . . .
H70B H 0.7904 0.6587 0.3281 0.115 Uiso 1 1 calc R U . . .
H70C H 0.7576 0.7253 0.3530 0.115 Uiso 1 1 calc R U . . .
C71 C 0.9687(6) 1.2796(8) 0.4014(6) 0.042(4) Uani 1 1 d . U . . .
C72 C 0.9634(6) 1.2407(10) 0.4457(6) 0.044(4) Uani 1 1 d . U . . .
C73 C 0.9998(6) 1.1702(9) 0.4497(5) 0.039(4) Uani 1 1 d . . . . .
C74 C 1.0269(6) 1.1698(10) 0.4079(5) 0.038(4) Uani 1 1 d . . . . .
C75 C 1.0090(6) 1.2338(9) 0.3815(5) 0.037(4) Uani 1 1 d . . . . .
C76 C 0.9448(6) 1.3564(9) 0.3888(7) 0.057(5) Uani 1 1 d . . . . .
H76A H 0.9707 1.3998 0.3896 0.086 Uiso 1 1 calc R U . . .
H76B H 0.9190 1.3696 0.4099 0.086 Uiso 1 1 calc R U . . .
H76C H 0.9286 1.3520 0.3583 0.086 Uiso 1 1 calc R U . . .
C77 C 0.9320(7) 1.2707(11) 0.4837(6) 0.058(5) Uani 1 1 d . . . . .
H77A H 0.9124 1.3193 0.4738 0.087 Uiso 1 1 calc R U . . .
H77B H 0.9549 1.2848 0.5099 0.087 Uiso 1 1 calc R U . . .
H77C H 0.9085 1.2274 0.4919 0.087 Uiso 1 1 calc R U . . .
C78 C 1.0068(7) 1.1136(11) 0.4875(5) 0.054(5) Uani 1 1 d . . . . .
H78A H 0.9740 1.1044 0.5006 0.081 Uiso 1 1 calc R U . . .
H78B H 1.0312 1.1370 0.5104 0.081 Uiso 1 1 calc R U . . .
H78C H 1.0200 1.0613 0.4770 0.081 Uiso 1 1 calc R U . . .
C79 C 1.0691(6) 1.1093(11) 0.3977(5) 0.047(4) Uani 1 1 d . . . . .
H79A H 1.0690 1.1008 0.3651 0.071 Uiso 1 1 calc R U . . .
H79B H 1.0632 1.0569 0.4125 0.071 Uiso 1 1 calc R U . . .
H79C H 1.1023 1.1315 0.4089 0.071 Uiso 1 1 calc R U . . .
C80 C 1.0277(8) 1.2581(12) 0.3340(7) 0.069(6) Uani 1 1 d . . . . .
H80A H 1.0507 1.3054 0.3373 0.103 Uiso 1 1 calc R U . . .
H80B H 0.9982 1.2722 0.3136 0.103 Uiso 1 1 calc R U . . .
H80C H 1.0460 1.2118 0.3216 0.103 Uiso 1 1 calc R U . . .
C81 C 0.9614(6) 0.7311(12) -0.1272(7) 0.055(5) Uani 1 1 d . . . . .
C82 C 0.9315(8) 0.6582(15) -0.1188(7) 0.075(7) Uani 1 1 d . . . . .
C83 C 0.9001(8) 0.6430(13) -0.1565(10) 0.079(7) Uani 1 1 d . . . . .
C84 C 0.9074(6) 0.7077(12) -0.1905(6) 0.053(5) Uani 1 1 d . . . . .
C85 C 0.9481(7) 0.7602(11) -0.1703(6) 0.049(4) Uani 1 1 d . . . . .
C86 C 1.0038(8) 0.7658(17) -0.0934(10) 0.116(10) Uani 1 1 d . U . . .
H86A H 1.0335 0.7294 -0.0925 0.174 Uiso 1 1 calc R U . . .
H86B H 0.9908 0.7692 -0.0634 0.174 Uiso 1 1 calc R U . . .
H86C H 1.0137 0.8205 -0.1031 0.174 Uiso 1 1 calc R U . . .
C87 C 0.9362(11) 0.6037(17) -0.0781(10) 0.128(11) Uani 1 1 d . U . . .
H87A H 0.9021 0.5884 -0.0696 0.192 Uiso 1 1 calc R U . . .
H87B H 0.9544 0.6330 -0.0532 0.192 Uiso 1 1 calc R U . . .
H87C H 0.9553 0.5542 -0.0851 0.192 Uiso 1 1 calc R U . . .
C88 C 0.8649(9) 0.5705(12) -0.1669(11) 0.116(10) Uani 1 1 d . U . . .
H88A H 0.8853 0.5208 -0.1698 0.173 Uiso 1 1 calc R U . . .
H88B H 0.8446 0.5807 -0.1952 0.173 Uiso 1 1 calc R U . . .
H88C H 0.8421 0.5635 -0.1425 0.173 Uiso 1 1 calc R U . . .
C89 C 0.8837(8) 0.7101(17) -0.2370(7) 0.088(7) Uani 1 1 d . U . . .
H89A H 0.8834 0.7666 -0.2481 0.132 Uiso 1 1 calc R U . . .
H89B H 0.8486 0.6896 -0.2372 0.132 Uiso 1 1 calc R U . . .
H89C H 0.9034 0.6755 -0.2564 0.132 Uiso 1 1 calc R U . . .
C90 C 0.9682(8) 0.8314(13) -0.1940(7) 0.075(6) Uani 1 1 d . . . . .
H90A H 0.9756 0.8760 -0.1726 0.112 Uiso 1 1 calc R U . . .
H90B H 0.9426 0.8497 -0.2174 0.112 Uiso 1 1 calc R U . . .
H90C H 0.9995 0.8157 -0.2079 0.112 Uiso 1 1 calc R U . . .
C91 C 0.7657(7) 1.1859(12) -0.1856(5) 0.051(5) Uani 1 1 d . U . . .
C92 C 0.7381(6) 1.1875(11) -0.1453(7) 0.050(5) Uani 1 1 d . . . . .
C93 C 0.7566(6) 1.2515(10) -0.1175(5) 0.038(4) Uani 1 1 d . . . . .
C94 C 0.7954(5) 1.2953(10) -0.1418(6) 0.040(4) Uani 1 1 d . . . . .
C95 C 0.8016(7) 1.2567(13) -0.1839(6) 0.063(5) Uani 1 1 d . . . . .
C96 C 0.7558(8) 1.1324(17) -0.2261(7) 0.097(9) Uani 1 1 d . . . . .
H96A H 0.7406 1.0806 -0.2171 0.146 Uiso 1 1 calc R U . . .
H96B H 0.7881 1.1213 -0.2397 0.146 Uiso 1 1 calc R U . . .
H96C H 0.7324 1.1603 -0.2481 0.146 Uiso 1 1 calc R U . . .
C97 C 0.6976(7) 1.1264(12) -0.1360(8) 0.071(6) Uani 1 1 d . . . . .
H97A H 0.7072 1.0978 -0.1077 0.106 Uiso 1 1 calc R U . . .
H97B H 0.6941 1.0866 -0.1606 0.106 Uiso 1 1 calc R U . . .
H97C H 0.6651 1.1549 -0.1334 0.106 Uiso 1 1 calc R U . . .
C98 C 0.7376(9) 1.2753(14) -0.0735(7) 0.081(7) Uani 1 1 d . . . . .
H98A H 0.7176 1.3258 -0.0770 0.122 Uiso 1 1 calc R U . . .
H98B H 0.7667 1.2842 -0.0516 0.122 Uiso 1 1 calc R U . . .
H98C H 0.7160 1.2314 -0.0627 0.122 Uiso 1 1 calc R U . . .
C99 C 0.8236(6) 1.3691(8) -0.1261(6) 0.042(4) Uani 1 1 d . U . . .
H99A H 0.8581 1.3676 -0.1367 0.062 Uiso 1 1 calc R U . . .
H99B H 0.8257 1.3707 -0.0932 0.062 Uiso 1 1 calc R U . . .
H99C H 0.8057 1.4180 -0.1380 0.062 Uiso 1 1 calc R U . . .
C100 C 0.8342(9) 1.2824(16) -0.2187(7) 0.096(8) Uani 1 1 d . U . . .
H10C H 0.8133 1.2924 -0.2467 0.144 Uiso 1 1 calc R U . . .
H10D H 0.8592 1.2393 -0.2237 0.144 Uiso 1 1 calc R U . . .
H10E H 0.8521 1.3329 -0.2093 0.144 Uiso 1 1 calc R U . . .
C101 C 0.2910(10) 0.1124(15) 0.0256(9) 0.083(7) Uani 1 1 d . U . . .
C102 C 0.1889(11) 0.0644(18) 0.2991(8) 0.097(8) Uani 1 1 d D U . . .
C103 C 0.9090(7) 0.4536(18) 0.0161(11) 0.101(8) Uani 1 1 d D U . . .
C104 C 0.4734(10) 0.0654(18) 0.7039(9) 0.157(14) Uani 1 1 d D U . . .
C105 C 0.4565(10) 0.3351(14) 0.2372(8) 0.090(7) Uani 1 1 d . . . . .
H10A H 0.4450 0.3502 0.2670 0.108 Uiso 1 1 calc R U . . .
H10B H 0.4309 0.3562 0.2141 0.108 Uiso 1 1 calc R U . . .
Cl1 Cl 0.5185(3) 0.3840(4) 0.2297(3) 0.107(2) Uani 1 1 d . . . . .
Cl2 Cl 0.4591(3) 0.2331(5) 0.2333(3) 0.115(3) Uani 1 1 d . . . . .
C106 C 0.4459(11) 0.006(2) 0.1798(13) 0.157(15) Uani 1 1 d . . . . .
H10F H 0.4655 -0.0393 0.1948 0.188 Uiso 1 1 calc R U . . .
H10G H 0.4684 0.0546 0.1792 0.188 Uiso 1 1 calc R U . . .
Cl3 Cl 0.4247(3) -0.0239(5) 0.1218(4) 0.144(3) Uani 1 1 d . . . . .
Cl4 Cl 0.3918(3) 0.0290(6) 0.2102(4) 0.146(3) Uani 1 1 d . . . . .
C107 C 0.0265(11) 0.9735(14) 0.9630(10) 0.103(9) Uani 1 1 d . U . . .
O13 O 0.0453(7) 0.9639(10) 1.0112(7) 0.118(6) Uani 1 1 d . U . . .
O14 O 0.8193(12) 0.4268(18) 0.1431(10) 0.214(12) 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
Ir1 N1 2.038(10) . ?
Ir1 N9 2.088(12) . ?
Ir1 C1 2.117(14) . ?
Ir1 C63 2.193(15) . ?
Ir1 C61 2.205(14) . ?
Ir1 C62 2.209(15) . ?
Ir1 C65 2.229(15) . ?
Ir1 C64 2.286(13) . ?
Ir2 N3 2.055(11) . ?
Ir2 N11 2.089(11) . ?
Ir2 C10 2.109(16) . ?
Ir2 C72 2.155(15) . ?
Ir2 C71 2.158(15) . ?
Ir2 C73 2.213(15) . ?
Ir2 C75 2.221(15) . ?
Ir2 C74 2.255(16) . ?
Ir3 N5 1.997(13) . ?
Ir3 N10 2.105(11) . ?
Ir3 C15 2.110(14) . ?
Ir3 C84 2.178(17) . ?
Ir3 C83 2.186(19) . ?
Ir3 C82 2.210(18) . ?
Ir3 C81 2.229(16) . ?
Ir3 C85 2.243(15) . ?
Ir4 N7 2.043(14) . ?
Ir4 N12 2.090(11) . ?
Ir4 C24 2.099(16) . ?
Ir4 C91 2.164(14) . ?
Ir4 C95 2.177(19) . ?
Ir4 C94 2.178(15) . ?
Ir4 C93 2.226(15) . ?
Ir4 C92 2.243(15) . ?
N1 N2 1.375(14) . ?
N1 C7 1.385(17) . ?
N2 C8 1.301(19) . ?
N3 N4 1.305(15) . ?
N3 C8 1.363(18) . ?
N4 C7 1.335(17) . ?
N5 N6 1.380(15) . ?
N5 C21 1.406(18) . ?
N6 C22 1.315(19) . ?
N7 N8 1.306(16) . ?
N7 C22 1.363(18) . ?
N8 C21 1.326(19) . ?
N9 C33 1.356(18) . ?
N9 C29 1.376(19) . ?
N10 C40 1.341(18) . ?
N10 C44 1.38(2) . ?
N11 C45 1.356(19) . ?
N11 C49 1.365(18) . ?
N12 C56 1.334(18) . ?
N12 C60 1.345(18) . ?
O1 S1 1.409(17) . ?
O2 S1 1.350(15) . ?
O3 S1 1.391(14) . ?
O4 S2 1.407(14) . ?
O5 S2 1.442(17) . ?
O6 S2 1.358(17) . ?
O7 S3 1.424(17) . ?
O8 S3 1.412(17) . ?
O9 S3 1.474(18) . ?
O10 S4 1.52(2) . ?
O11 S4 1.38(2) . ?
O12 S4 1.39(3) . ?
S1 C101 1.84(2) . ?
S2 C102 1.74(3) . ?
S3 C103 1.739(17) . ?
S4 C104 1.774(19) . ?
F1 C101 1.32(3) . ?
F2 C101 1.33(3) . ?
F3 C101 1.21(3) . ?
F4 C102 1.21(3) . ?
F5 C102 1.29(3) . ?
F6 C102 1.299(17) . ?
F7 C103 1.30(3) . ?
F8 C103 1.38(3) . ?
F9 C103 1.31(3) . ?
F10 C104 1.351(18) . ?
F11 C104 1.288(18) . ?
F12 C104 1.339(18) . ?
C1 C2 1.352(18) . ?
C1 C6 1.386(18) . ?
C2 C3 1.42(2) . ?
C3 C4 1.36(2) . ?
C4 C5 1.43(2) . ?
C5 C6 1.418(19) . ?
C6 C7 1.468(19) . ?
C8 C9 1.49(2) . ?
C9 C10 1.33(2) . ?
C9 C14 1.38(2) . ?
C10 C11 1.431(18) . ?
C11 C12 1.33(2) . ?
C12 C13 1.40(3) . ?
C13 C14 1.39(2) . ?
C15 C20 1.359(19) . ?
C15 C16 1.37(2) . ?
C16 C17 1.41(2) . ?
C17 C18 1.35(2) . ?
C18 C19 1.42(2) . ?
C19 C20 1.393(19) . ?
C20 C21 1.425(19) . ?
C22 C23 1.49(2) . ?
C23 C28 1.36(2) . ?
C23 C24 1.38(2) . ?
C24 C25 1.37(2) . ?
C25 C26 1.37(2) . ?
C26 C27 1.33(3) . ?
C27 C28 1.45(2) . ?
C29 C30 1.36(2) . ?
C30 C31 1.40(2) . ?
C31 C32 1.37(2) . ?
C31 C34 1.52(2) . ?
C32 C33 1.39(2) . ?
C34 C39 1.37(2) . ?
C34 C35 1.40(2) . ?
C35 C36 1.34(2) . ?
C36 C37 1.41(2) . ?
C37 C38 1.36(2) . ?
C37 C42 1.486(19) . ?
C38 C39 1.40(2) . ?
C40 C41 1.377(19) . ?
C41 C42 1.44(2) . ?
C42 C43 1.36(2) . ?
C43 C44 1.36(2) . ?
C45 C46 1.36(2) . ?
C46 C47 1.40(2) . ?
C47 C48 1.36(2) . ?
C47 C50 1.47(2) . ?
C48 C49 1.41(2) . ?
C50 C55 1.42(2) . ?
C50 C51 1.44(2) . ?
C51 C52 1.32(2) . ?
C52 C53 1.42(2) . ?
C53 C54 1.35(2) . ?
C53 C58 1.452(19) . ?
C54 C55 1.34(2) . ?
C56 C57 1.380(19) . ?
C57 C58 1.40(2) . ?
C58 C59 1.43(2) . ?
C59 C60 1.381(19) . ?
C61 C62 1.43(2) . ?
C61 C65 1.43(2) . ?
C61 C66 1.47(2) . ?
C62 C63 1.38(2) . ?
C62 C67 1.51(2) . ?
C63 C68 1.46(2) . ?
C63 C64 1.51(2) . ?
C64 C65 1.34(2) . ?
C64 C69 1.47(2) . ?
C65 C70 1.59(3) . ?
C71 C76 1.43(2) . ?
C71 C75 1.44(2) . ?
C71 C72 1.47(2) . ?
C72 C73 1.48(2) . ?
C72 C77 1.51(2) . ?
C73 C78 1.44(2) . ?
C73 C74 1.462(19) . ?
C74 C75 1.36(2) . ?
C74 C79 1.52(2) . ?
C75 C80 1.56(2) . ?
C81 C85 1.38(3) . ?
C81 C82 1.44(3) . ?
C81 C86 1.54(3) . ?
C82 C83 1.36(3) . ?
C82 C87 1.49(3) . ?
C83 C84 1.47(3) . ?
C83 C88 1.50(3) . ?
C84 C85 1.45(2) . ?
C84 C89 1.46(3) . ?
C85 C90 1.46(2) . ?
C91 C92 1.43(2) . ?
C91 C95 1.48(3) . ?
C91 C96 1.48(3) . ?
C92 C93 1.39(2) . ?
C92 C97 1.48(2) . ?
C93 C94 1.46(2) . ?
C93 C98 1.47(2) . ?
C94 C95 1.41(2) . ?
C94 C99 1.46(2) . ?
C95 C100 1.43(2) . ?
C105 Cl2 1.65(2) . ?
C105 Cl1 1.82(2) . ?
C106 Cl4 1.76(3) . ?
C106 Cl3 1.83(4) . ?
C107 O13 1.48(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
N1 Ir1 N9 87.0(4) . . ?
N1 Ir1 C1 79.3(4) . . ?
N9 Ir1 C1 88.1(5) . . ?
N1 Ir1 C63 108.6(6) . . ?
N9 Ir1 C63 154.7(6) . . ?
C1 Ir1 C63 113.9(6) . . ?
N1 Ir1 C61 165.4(5) . . ?
N9 Ir1 C61 96.8(6) . . ?
C1 Ir1 C61 114.8(5) . . ?
C63 Ir1 C61 63.3(6) . . ?
N1 Ir1 C62 140.9(6) . . ?
N9 Ir1 C62 132.2(6) . . ?
C1 Ir1 C62 98.3(6) . . ?
C63 Ir1 C62 36.6(6) . . ?
C61 Ir1 C62 37.8(6) . . ?
N1 Ir1 C65 128.3(6) . . ?
N9 Ir1 C65 94.1(6) . . ?
C1 Ir1 C65 152.5(6) . . ?
C63 Ir1 C65 60.6(7) . . ?
C61 Ir1 C65 37.7(6) . . ?
C62 Ir1 C65 60.5(7) . . ?
N1 Ir1 C64 102.9(5) . . ?
N9 Ir1 C64 119.0(5) . . ?
C1 Ir1 C64 152.8(5) . . ?
C63 Ir1 C64 39.3(6) . . ?
C61 Ir1 C64 63.0(6) . . ?
C62 Ir1 C64 62.7(6) . . ?
C65 Ir1 C64 34.5(6) . . ?
N3 Ir2 N11 87.3(4) . . ?
N3 Ir2 C10 77.9(5) . . ?
N11 Ir2 C10 84.4(5) . . ?
N3 Ir2 C72 130.6(6) . . ?
N11 Ir2 C72 142.0(6) . . ?
C10 Ir2 C72 99.3(6) . . ?
N3 Ir2 C71 166.6(5) . . ?
N11 Ir2 C71 103.4(6) . . ?
C10 Ir2 C71 110.7(5) . . ?
C72 Ir2 C71 39.8(6) . . ?
N3 Ir2 C73 100.9(5) . . ?
N11 Ir2 C73 152.4(5) . . ?
C10 Ir2 C73 123.0(5) . . ?
C72 Ir2 C73 39.6(5) . . ?
C71 Ir2 C73 65.9(6) . . ?
N3 Ir2 C75 134.6(5) . . ?
N11 Ir2 C75 93.3(5) . . ?
C10 Ir2 C75 147.4(5) . . ?
C72 Ir2 C75 63.6(6) . . ?
C71 Ir2 C75 38.4(5) . . ?
C73 Ir2 C75 62.1(6) . . ?
N3 Ir2 C74 104.8(5) . . ?
N11 Ir2 C74 114.3(5) . . ?
C10 Ir2 C74 161.1(5) . . ?
C72 Ir2 C74 64.4(5) . . ?
C71 Ir2 C74 63.7(6) . . ?
C73 Ir2 C74 38.2(5) . . ?
C75 Ir2 C74 35.3(5) . . ?
N5 Ir3 N10 88.3(5) . . ?
N5 Ir3 C15 77.2(5) . . ?
N10 Ir3 C15 86.6(5) . . ?
N5 Ir3 C84 113.9(6) . . ?
N10 Ir3 C84 156.8(6) . . ?
C15 Ir3 C84 104.3(6) . . ?
N5 Ir3 C83 153.1(8) . . ?
N10 Ir3 C83 118.6(8) . . ?
C15 Ir3 C83 103.5(7) . . ?
C84 Ir3 C83 39.4(8) . . ?
N5 Ir3 C82 151.7(8) . . ?
N10 Ir3 C82 93.9(6) . . ?
C15 Ir3 C82 131.1(8) . . ?
C84 Ir3 C82 63.5(7) . . ?
C83 Ir3 C82 35.9(8) . . ?
N5 Ir3 C81 114.4(6) . . ?
N10 Ir3 C81 103.0(6) . . ?
C15 Ir3 C81 164.8(7) . . ?
C84 Ir3 C81 62.6(7) . . ?
C83 Ir3 C81 61.7(8) . . ?
C82 Ir3 C81 37.8(8) . . ?
N5 Ir3 C85 97.6(6) . . ?
N10 Ir3 C85 136.4(6) . . ?
C15 Ir3 C85 136.8(6) . . ?
C84 Ir3 C85 38.4(6) . . ?
C83 Ir3 C85 63.2(7) . . ?
C82 Ir3 C85 62.2(7) . . ?
C81 Ir3 C85 35.9(6) . . ?
N7 Ir4 N12 87.5(5) . . ?
N7 Ir4 C24 78.4(5) . . ?
N12 Ir4 C24 85.3(5) . . ?
N7 Ir4 C91 99.6(6) . . ?
N12 Ir4 C91 149.3(6) . . ?
C24 Ir4 C91 125.3(6) . . ?
N7 Ir4 C95 127.4(7) . . ?
N12 Ir4 C95 145.0(7) . . ?
C24 Ir4 C95 99.2(6) . . ?
C91 Ir4 C95 39.7(7) . . ?
N7 Ir4 C94 163.2(5) . . ?
N12 Ir4 C94 107.9(6) . . ?
C24 Ir4 C94 108.8(6) . . ?
C91 Ir4 C94 63.7(6) . . ?
C95 Ir4 C94 37.8(7) . . ?
N7 Ir4 C93 137.5(5) . . ?
N12 Ir4 C93 91.5(5) . . ?
C24 Ir4 C93 143.9(6) . . ?
C91 Ir4 C93 63.1(6) . . ?
C95 Ir4 C93 64.5(6) . . ?
C94 Ir4 C93 38.7(5) . . ?
N7 Ir4 C92 106.3(6) . . ?
N12 Ir4 C92 111.6(6) . . ?
C24 Ir4 C92 162.4(6) . . ?
C91 Ir4 C92 37.8(6) . . ?
C95 Ir4 C92 64.2(7) . . ?
C94 Ir4 C92 62.4(6) . . ?
C93 Ir4 C92 36.1(6) . . ?
N2 N1 C7 117.9(11) . . ?
N2 N1 Ir1 124.0(9) . . ?
C7 N1 Ir1 118.0(8) . . ?
C8 N2 N1 115.2(11) . . ?
N4 N3 C8 122.2(12) . . ?
N4 N3 Ir2 120.9(8) . . ?
C8 N3 Ir2 116.9(9) . . ?
N3 N4 C7 114.1(11) . . ?
N6 N5 C21 118.0(12) . . ?
N6 N5 Ir3 121.5(9) . . ?
C21 N5 Ir3 120.4(9) . . ?
C22 N6 N5 114.5(12) . . ?
N8 N7 C22 120.1(14) . . ?
N8 N7 Ir4 121.8(9) . . ?
C22 N7 Ir4 118.1(11) . . ?
N7 N8 C21 116.8(11) . . ?
C33 N9 C29 116.7(13) . . ?
C33 N9 Ir1 123.0(10) . . ?
C29 N9 Ir1 119.7(9) . . ?
C40 N10 C44 117.1(13) . . ?
C40 N10 Ir3 119.6(10) . . ?
C44 N10 Ir3 122.8(11) . . ?
C45 N11 C49 116.8(13) . . ?
C45 N11 Ir2 123.4(10) . . ?
C49 N11 Ir2 119.7(10) . . ?
C56 N12 C60 116.7(12) . . ?
C56 N12 Ir4 122.1(10) . . ?
C60 N12 Ir4 120.6(9) . . ?
O2 S1 O3 116.8(13) . . ?
O2 S1 O1 114.7(11) . . ?
O3 S1 O1 115.9(11) . . ?
O2 S1 C101 101.9(12) . . ?
O3 S1 C101 101.3(11) . . ?
O1 S1 C101 102.8(13) . . ?
O6 S2 O4 115.4(14) . . ?
O6 S2 O5 115.5(16) . . ?
O4 S2 O5 113.8(10) . . ?
O6 S2 C102 97.3(13) . . ?
O4 S2 C102 109.7(12) . . ?
O5 S2 C102 102.6(12) . . ?
O8 S3 O7 114.0(12) . . ?
O8 S3 O9 109.1(13) . . ?
O7 S3 O9 111.2(13) . . ?
O8 S3 C103 108.9(13) . . ?
O7 S3 C103 107.4(13) . . ?
O9 S3 C103 105.9(15) . . ?
O11 S4 O12 121(2) . . ?
O11 S4 O10 108.9(15) . . ?
O12 S4 O10 107(2) . . ?
O11 S4 C104 106.4(14) . . ?
O12 S4 C104 113(2) . . ?
O10 S4 C104 98.0(17) . . ?
C2 C1 C6 120.8(13) . . ?
C2 C1 Ir1 127.0(10) . . ?
C6 C1 Ir1 112.1(9) . . ?
C1 C2 C3 118.0(14) . . ?
C4 C3 C2 123.2(15) . . ?
C3 C4 C5 118.8(15) . . ?
C6 C5 C4 117.2(14) . . ?
C1 C6 C5 121.7(13) . . ?
C1 C6 C7 118.2(12) . . ?
C5 C6 C7 120.1(13) . . ?
N4 C7 N1 125.4(12) . . ?
N4 C7 C6 122.1(13) . . ?
N1 C7 C6 112.4(12) . . ?
N2 C8 N3 125.0(13) . . ?
N2 C8 C9 121.1(14) . . ?
N3 C8 C9 113.9(13) . . ?
C10 C9 C14 123.5(15) . . ?
C10 C9 C8 115.8(14) . . ?
C14 C9 C8 120.7(15) . . ?
C9 C10 C11 119.1(15) . . ?
C9 C10 Ir2 115.3(10) . . ?
C11 C10 Ir2 125.6(11) . . ?
C12 C11 C10 117.8(15) . . ?
C11 C12 C13 123.1(16) . . ?
C14 C13 C12 118.2(16) . . ?
C9 C14 C13 117.8(16) . . ?
C20 C15 C16 120.6(14) . . ?
C20 C15 Ir3 113.5(10) . . ?
C16 C15 Ir3 125.8(12) . . ?
C15 C16 C17 119.4(15) . . ?
C18 C17 C16 121.8(15) . . ?
C17 C18 C19 117.8(16) . . ?
C20 C19 C18 120.5(16) . . ?
C15 C20 C19 119.8(14) . . ?
C15 C20 C21 118.8(13) . . ?
C19 C20 C21 121.3(14) . . ?
N8 C21 N5 123.3(12) . . ?
N8 C21 C20 126.4(13) . . ?
N5 C21 C20 109.9(14) . . ?
N6 C22 N7 125.0(14) . . ?
N6 C22 C23 120.8(12) . . ?
N7 C22 C23 113.6(14) . . ?
C28 C23 C24 123.8(15) . . ?
C28 C23 C22 121.2(15) . . ?
C24 C23 C22 115.0(13) . . ?
C25 C24 C23 118.2(15) . . ?
C25 C24 Ir4 127.1(12) . . ?
C23 C24 Ir4 114.6(11) . . ?
C24 C25 C26 119.4(18) . . ?
C27 C26 C25 123.2(19) . . ?
C26 C27 C28 118.7(17) . . ?
C23 C28 C27 116.3(16) . . ?
C30 C29 N9 122.2(14) . . ?
C29 C30 C31 120.8(15) . . ?
C32 C31 C30 117.1(14) . . ?
C32 C31 C34 121.5(13) . . ?
C30 C31 C34 121.4(14) . . ?
C31 C32 C33 120.6(15) . . ?
N9 C33 C32 122.4(15) . . ?
C39 C34 C35 119.4(14) . . ?
C39 C34 C31 121.0(13) . . ?
C35 C34 C31 119.5(13) . . ?
C36 C35 C34 119.5(15) . . ?
C35 C36 C37 122.4(15) . . ?
C38 C37 C36 117.7(14) . . ?
C38 C37 C42 121.5(15) . . ?
C36 C37 C42 120.6(14) . . ?
C37 C38 C39 120.7(16) . . ?
C34 C39 C38 120.2(15) . . ?
N10 C40 C41 122.9(14) . . ?
C40 C41 C42 118.4(14) . . ?
C43 C42 C41 118.4(13) . . ?
C43 C42 C37 121.4(14) . . ?
C41 C42 C37 120.0(13) . . ?
C42 C43 C44 119.5(16) . . ?
C43 C44 N10 123.4(16) . . ?
N11 C45 C46 124.0(15) . . ?
C45 C46 C47 119.7(15) . . ?
C48 C47 C46 117.1(14) . . ?
C48 C47 C50 123.5(15) . . ?
C46 C47 C50 119.3(15) . . ?
C47 C48 C49 121.1(15) . . ?
N11 C49 C48 120.8(14) . . ?
C55 C50 C51 117.9(15) . . ?
C55 C50 C47 120.3(15) . . ?
C51 C50 C47 121.8(15) . . ?
C52 C51 C50 118.9(16) . . ?
C51 C52 C53 124.7(16) . . ?
C54 C53 C52 113.0(14) . . ?
C54 C53 C58 124.4(15) . . ?
C52 C53 C58 121.8(14) . . ?
C55 C54 C53 128.1(17) . . ?
C54 C55 C50 117.2(17) . . ?
N12 C56 C57 124.6(14) . . ?
C56 C57 C58 118.3(13) . . ?
C57 C58 C59 118.4(13) . . ?
C57 C58 C53 122.1(13) . . ?
C59 C58 C53 119.4(13) . . ?
C60 C59 C58 117.0(14) . . ?
N12 C60 C59 124.9(14) . . ?
C62 C61 C65 102.7(14) . . ?
C62 C61 C66 124.9(15) . . ?
C65 C61 C66 131.5(17) . . ?
C62 C61 Ir1 71.2(9) . . ?
C65 C61 Ir1 72.1(8) . . ?
C66 C61 Ir1 127.8(11) . . ?
C63 C62 C61 110.3(16) . . ?
C63 C62 C67 125.1(19) . . ?
C61 C62 C67 124.5(16) . . ?
C63 C62 Ir1 71.1(9) . . ?
C61 C62 Ir1 70.9(9) . . ?
C67 C62 Ir1 128.0(12) . . ?
C62 C63 C68 129(2) . . ?
C62 C63 C64 107.9(16) . . ?
C68 C63 C64 122.7(17) . . ?
C62 C63 Ir1 72.3(9) . . ?
C68 C63 Ir1 127.7(13) . . ?
C64 C63 Ir1 73.7(8) . . ?
C65 C64 C69 132.7(17) . . ?
C65 C64 C63 103.0(14) . . ?
C69 C64 C63 124.3(15) . . ?
C65 C64 Ir1 70.5(9) . . ?
C69 C64 Ir1 126.3(12) . . ?
C63 C64 Ir1 67.0(7) . . ?
C64 C65 C61 115.8(16) . . ?
C64 C65 C70 123.6(18) . . ?
C61 C65 C70 120.5(16) . . ?
C64 C65 Ir1 75.1(9) . . ?
C61 C65 Ir1 70.2(9) . . ?
C70 C65 Ir1 124.4(12) . . ?
C76 C71 C75 131.1(16) . . ?
C76 C71 C72 122.6(14) . . ?
C75 C71 C72 105.0(12) . . ?
C76 C71 Ir2 130.6(13) . . ?
C75 C71 Ir2 73.2(8) . . ?
C72 C71 Ir2 70.0(8) . . ?
C71 C72 C73 107.6(12) . . ?
C71 C72 C77 127.8(14) . . ?
C73 C72 C77 124.2(16) . . ?
C71 C72 Ir2 70.2(8) . . ?
C73 C72 Ir2 72.3(8) . . ?
C77 C72 Ir2 128.4(12) . . ?
C78 C73 C74 127.4(14) . . ?
C78 C73 C72 126.5(15) . . ?
C74 C73 C72 106.1(13) . . ?
C78 C73 Ir2 124.2(11) . . ?
C74 C73 Ir2 72.4(9) . . ?
C72 C73 Ir2 68.1(8) . . ?
C75 C74 C73 108.5(13) . . ?
C75 C74 C79 127.0(13) . . ?
C73 C74 C79 124.5(13) . . ?
C75 C74 Ir2 71.0(9) . . ?
C73 C74 Ir2 69.4(9) . . ?
C79 C74 Ir2 127.3(11) . . ?
C74 C75 C71 112.8(13) . . ?
C74 C75 C80 126.2(14) . . ?
C71 C75 C80 121.0(15) . . ?
C74 C75 Ir2 73.7(10) . . ?
C71 C75 Ir2 68.4(9) . . ?
C80 C75 Ir2 124.9(11) . . ?
C85 C81 C82 109.5(18) . . ?
C85 C81 C86 126.6(19) . . ?
C82 C81 C86 124(2) . . ?
C85 C81 Ir3 72.6(10) . . ?
C82 C81 Ir3 70.4(10) . . ?
C86 C81 Ir3 126.4(14) . . ?
C83 C82 C81 108.1(18) . . ?
C83 C82 C87 124(3) . . ?
C81 C82 C87 127(2) . . ?
C83 C82 Ir3 71.1(11) . . ?
C81 C82 Ir3 71.8(11) . . ?
C87 C82 Ir3 126.5(15) . . ?
C82 C83 C84 109.3(18) . . ?
C82 C83 C88 129(3) . . ?
C84 C83 C88 121(2) . . ?
C82 C83 Ir3 73.0(12) . . ?
C84 C83 Ir3 70.0(10) . . ?
C88 C83 Ir3 126.3(13) . . ?
C85 C84 C89 128.2(18) . . ?
C85 C84 C83 105.0(17) . . ?
C89 C84 C83 126(2) . . ?
C85 C84 Ir3 73.2(9) . . ?
C89 C84 Ir3 127.2(13) . . ?
C83 C84 Ir3 70.6(10) . . ?
C81 C85 C84 108.0(16) . . ?
C81 C85 C90 129.6(19) . . ?
C84 C85 C90 122.4(18) . . ?
C81 C85 Ir3 71.5(9) . . ?
C84 C85 Ir3 68.4(9) . . ?
C90 C85 Ir3 124.4(13) . . ?
C92 C91 C95 108.1(15) . . ?
C92 C91 C96 127.8(19) . . ?
C95 C91 C96 123.5(19) . . ?
C92 C91 Ir4 74.1(9) . . ?
C95 C91 Ir4 70.6(10) . . ?
C96 C91 Ir4 127.9(13) . . ?
C93 C92 C91 109.4(15) . . ?
C93 C92 C97 127.5(18) . . ?
C91 C92 C97 123.1(18) . . ?
C93 C92 Ir4 71.3(9) . . ?
C91 C92 Ir4 68.1(8) . . ?
C97 C92 Ir4 125.2(12) . . ?
C92 C93 C94 107.1(14) . . ?
C92 C93 C98 126.4(17) . . ?
C94 C93 C98 126.3(16) . . ?
C92 C93 Ir4 72.6(9) . . ?
C94 C93 Ir4 68.9(8) . . ?
C98 C93 Ir4 127.4(12) . . ?
C95 C94 C99 123.9(16) . . ?
C95 C94 C93 110.0(15) . . ?
C99 C94 C93 126.1(16) . . ?
C95 C94 Ir4 71.1(10) . . ?
C99 C94 Ir4 123.9(10) . . ?
C93 C94 Ir4 72.4(8) . . ?
C94 C95 C100 128(2) . . ?
C94 C95 C91 105.2(15) . . ?
C100 C95 C91 127(2) . . ?
C94 C95 Ir4 71.2(10) . . ?
C100 C95 Ir4 125.4(14) . . ?
C91 C95 Ir4 69.7(10) . . ?
F3 C101 F1 110(2) . . ?
F3 C101 F2 110(3) . . ?
F1 C101 F2 108(2) . . ?
F3 C101 S1 112.1(19) . . ?
F1 C101 S1 108.7(18) . . ?
F2 C101 S1 107.7(17) . . ?
F4 C102 F5 109(3) . . ?
F4 C102 F6 112(2) . . ?
F5 C102 F6 91(3) . . ?
F4 C102 S2 120(2) . . ?
F5 C102 S2 111(2) . . ?
F6 C102 S2 110(2) . . ?
F7 C103 F9 114(3) . . ?
F7 C103 F8 107(2) . . ?
F9 C103 F8 107(2) . . ?
F7 C103 S3 110.3(18) . . ?
F9 C103 S3 109.6(18) . . ?
F8 C103 S3 108.2(19) . . ?
F11 C104 F12 109(3) . . ?
F11 C104 F10 123(3) . . ?
F12 C104 F10 112(3) . . ?
F11 C104 S4 109(2) . . ?
F12 C104 S4 112(2) . . ?
F10 C104 S4 91(2) . . ?
Cl2 C105 Cl1 112.5(14) . . ?
Cl4 C106 Cl3 109.5(17) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 N1 N2 C8 -5.1(17) . . . . ?
Ir1 N1 N2 C8 179.5(10) . . . . ?
C8 N3 N4 C7 1.7(18) . . . . ?
Ir2 N3 N4 C7 -178.6(9) . . . . ?
C21 N5 N6 C22 -4.3(18) . . . . ?
Ir3 N5 N6 C22 179.8(10) . . . . ?
C22 N7 N8 C21 2.3(19) . . . . ?
Ir4 N7 N8 C21 -179.4(9) . . . . ?
C6 C1 C2 C3 3(2) . . . . ?
Ir1 C1 C2 C3 -179.9(11) . . . . ?
C1 C2 C3 C4 -1(2) . . . . ?
C2 C3 C4 C5 -3(2) . . . . ?
C3 C4 C5 C6 5(2) . . . . ?
C2 C1 C6 C5 -1(2) . . . . ?
Ir1 C1 C6 C5 -178.5(11) . . . . ?
C2 C1 C6 C7 178.1(13) . . . . ?
Ir1 C1 C6 C7 0.7(15) . . . . ?
C4 C5 C6 C1 -3(2) . . . . ?
C4 C5 C6 C7 177.7(13) . . . . ?
N3 N4 C7 N1 -0.8(19) . . . . ?
N3 N4 C7 C6 -179.4(11) . . . . ?
N2 N1 C7 N4 2.6(19) . . . . ?
Ir1 N1 C7 N4 178.3(10) . . . . ?
N2 N1 C7 C6 -178.6(11) . . . . ?
Ir1 N1 C7 C6 -2.9(14) . . . . ?
C1 C6 C7 N4 -179.8(12) . . . . ?
C5 C6 C7 N4 -1(2) . . . . ?
C1 C6 C7 N1 1.4(17) . . . . ?
C5 C6 C7 N1 -179.4(12) . . . . ?
N1 N2 C8 N3 6(2) . . . . ?
N1 N2 C8 C9 -175.0(12) . . . . ?
N4 N3 C8 N2 -5(2) . . . . ?
Ir2 N3 C8 N2 175.3(12) . . . . ?
N4 N3 C8 C9 176.4(12) . . . . ?
Ir2 N3 C8 C9 -3.3(15) . . . . ?
N2 C8 C9 C10 -178.5(14) . . . . ?
N3 C8 C9 C10 0.2(19) . . . . ?
N2 C8 C9 C14 3(2) . . . . ?
N3 C8 C9 C14 -178.7(14) . . . . ?
C14 C9 C10 C11 3(2) . . . . ?
C8 C9 C10 C11 -176.2(13) . . . . ?
C14 C9 C10 Ir2 -178.2(13) . . . . ?
C8 C9 C10 Ir2 2.9(17) . . . . ?
C9 C10 C11 C12 -2(2) . . . . ?
Ir2 C10 C11 C12 178.9(13) . . . . ?
C10 C11 C12 C13 -3(3) . . . . ?
C11 C12 C13 C14 8(3) . . . . ?
C10 C9 C14 C13 2(3) . . . . ?
C8 C9 C14 C13 -179.2(16) . . . . ?
C12 C13 C14 C9 -7(3) . . . . ?
C20 C15 C16 C17 5(2) . . . . ?
Ir3 C15 C16 C17 -179.5(11) . . . . ?
C15 C16 C17 C18 -3(2) . . . . ?
C16 C17 C18 C19 0(2) . . . . ?
C17 C18 C19 C20 2(2) . . . . ?
C16 C15 C20 C19 -3(2) . . . . ?
Ir3 C15 C20 C19 -179.3(10) . . . . ?
C16 C15 C20 C21 177.2(13) . . . . ?
Ir3 C15 C20 C21 1.2(16) . . . . ?
C18 C19 C20 C15 0(2) . . . . ?
C18 C19 C20 C21 179.1(13) . . . . ?
N7 N8 C21 N5 8.6(19) . . . . ?
N7 N8 C21 C20 -179.5(13) . . . . ?
N6 N5 C21 N8 -7.8(19) . . . . ?
Ir3 N5 C21 N8 168.2(10) . . . . ?
N6 N5 C21 C20 179.2(11) . . . . ?
Ir3 N5 C21 C20 -4.9(15) . . . . ?
C15 C20 C21 N8 -170.7(13) . . . . ?
C19 C20 C21 N8 10(2) . . . . ?
C15 C20 C21 N5 2.1(17) . . . . ?
C19 C20 C21 N5 -177.3(12) . . . . ?
N5 N6 C22 N7 16(2) . . . . ?
N5 N6 C22 C23 -173.7(12) . . . . ?
N8 N7 C22 N6 -16(2) . . . . ?
Ir4 N7 C22 N6 166.1(11) . . . . ?
N8 N7 C22 C23 173.3(12) . . . . ?
Ir4 N7 C22 C23 -5.1(16) . . . . ?
N6 C22 C23 C28 12(2) . . . . ?
N7 C22 C23 C28 -176.7(15) . . . . ?
N6 C22 C23 C24 -170.2(13) . . . . ?
N7 C22 C23 C24 1.4(18) . . . . ?
C28 C23 C24 C25 2(2) . . . . ?
C22 C23 C24 C25 -175.7(14) . . . . ?
C28 C23 C24 Ir4 -179.3(13) . . . . ?
C22 C23 C24 Ir4 2.6(16) . . . . ?
C23 C24 C25 C26 -2(2) . . . . ?
Ir4 C24 C25 C26 179.7(15) . . . . ?
C24 C25 C26 C27 -3(3) . . . . ?
C25 C26 C27 C28 8(4) . . . . ?
C24 C23 C28 C27 2(3) . . . . ?
C22 C23 C28 C27 -179.8(16) . . . . ?
C26 C27 C28 C23 -7(3) . . . . ?
C33 N9 C29 C30 -4(2) . . . . ?
Ir1 N9 C29 C30 -175.2(12) . . . . ?
N9 C29 C30 C31 4(3) . . . . ?
C29 C30 C31 C32 -1(2) . . . . ?
C29 C30 C31 C34 -179.2(15) . . . . ?
C30 C31 C32 C33 -3(2) . . . . ?
C34 C31 C32 C33 175.7(14) . . . . ?
C29 N9 C33 C32 1(2) . . . . ?
Ir1 N9 C33 C32 171.2(12) . . . . ?
C31 C32 C33 N9 3(3) . . . . ?
C32 C31 C34 C39 -155.1(16) . . . . ?
C30 C31 C34 C39 23(2) . . . . ?
C32 C31 C34 C35 25(2) . . . . ?
C30 C31 C34 C35 -156.0(15) . . . . ?
C39 C34 C35 C36 5(2) . . . . ?
C31 C34 C35 C36 -176.0(14) . . . . ?
C34 C35 C36 C37 -3(2) . . . . ?
C35 C36 C37 C38 0(2) . . . . ?
C35 C36 C37 C42 176.4(14) . . . . ?
C36 C37 C38 C39 1(2) . . . . ?
C42 C37 C38 C39 -174.6(14) . . . . ?
C35 C34 C39 C38 -3(2) . . . . ?
C31 C34 C39 C38 177.7(14) . . . . ?
C37 C38 C39 C34 0(2) . . . . ?
C44 N10 C40 C41 -3(2) . . . . ?
Ir3 N10 C40 C41 169.0(12) . . . . ?
N10 C40 C41 C42 0(2) . . . . ?
C40 C41 C42 C43 1(2) . . . . ?
C40 C41 C42 C37 -176.3(14) . . . . ?
C38 C37 C42 C43 44(2) . . . . ?
C36 C37 C42 C43 -131.6(17) . . . . ?
C38 C37 C42 C41 -139.0(16) . . . . ?
C36 C37 C42 C41 45(2) . . . . ?
C41 C42 C43 C44 1(3) . . . . ?
C37 C42 C43 C44 178.2(16) . . . . ?
C42 C43 C44 N10 -4(3) . . . . ?
C40 N10 C44 C43 5(3) . . . . ?
Ir3 N10 C44 C43 -166.7(14) . . . . ?
C49 N11 C45 C46 -4(3) . . . . ?
Ir2 N11 C45 C46 172.2(14) . . . . ?
N11 C45 C46 C47 6(3) . . . . ?
C45 C46 C47 C48 -2(2) . . . . ?
C45 C46 C47 C50 176.8(16) . . . . ?
C46 C47 C48 C49 -4(2) . . . . ?
C50 C47 C48 C49 177.5(14) . . . . ?
C45 N11 C49 C48 -2(2) . . . . ?
Ir2 N11 C49 C48 -178.3(12) . . . . ?
C47 C48 C49 N11 6(2) . . . . ?
C48 C47 C50 C55 29(2) . . . . ?
C46 C47 C50 C55 -149.6(16) . . . . ?
C48 C47 C50 C51 -149.0(16) . . . . ?
C46 C47 C50 C51 32(2) . . . . ?
C55 C50 C51 C52 -3(2) . . . . ?
C47 C50 C51 C52 174.8(15) . . . . ?
C50 C51 C52 C53 5(2) . . . . ?
C51 C52 C53 C54 -4(2) . . . . ?
C51 C52 C53 C58 -174.2(15) . . . . ?
C52 C53 C54 C55 2(3) . . . . ?
C58 C53 C54 C55 171.5(18) . . . . ?
C53 C54 C55 C50 0(3) . . . . ?
C51 C50 C55 C54 1(2) . . . . ?
C47 C50 C55 C54 -177.0(16) . . . . ?
C60 N12 C56 C57 0(2) . . . . ?
Ir4 N12 C56 C57 171.9(12) . . . . ?
N12 C56 C57 C58 1(2) . . . . ?
C56 C57 C58 C59 -1(2) . . . . ?
C56 C57 C58 C53 -177.0(14) . . . . ?
C54 C53 C58 C57 -133.6(18) . . . . ?
C52 C53 C58 C57 35(2) . . . . ?
C54 C53 C58 C59 50(2) . . . . ?
C52 C53 C58 C59 -140.7(16) . . . . ?
C57 C58 C59 C60 0(2) . . . . ?
C53 C58 C59 C60 175.9(15) . . . . ?
C56 N12 C60 C59 -2(2) . . . . ?
Ir4 N12 C60 C59 -173.5(13) . . . . ?
C58 C59 C60 N12 2(3) . . . . ?
C65 C61 C62 C63 -5.4(17) . . . . ?
C66 C61 C62 C63 -176.1(15) . . . . ?
Ir1 C61 C62 C63 60.4(11) . . . . ?
C65 C61 C62 C67 170.6(15) . . . . ?
C66 C61 C62 C67 0(3) . . . . ?
Ir1 C61 C62 C67 -123.5(16) . . . . ?
C65 C61 C62 Ir1 -65.8(9) . . . . ?
C66 C61 C62 Ir1 123.5(16) . . . . ?
C61 C62 C63 C68 175.1(17) . . . . ?
C67 C62 C63 C68 -1(3) . . . . ?
Ir1 C62 C63 C68 -124.6(19) . . . . ?
C61 C62 C63 C64 5.2(18) . . . . ?
C67 C62 C63 C64 -170.8(15) . . . . ?
Ir1 C62 C63 C64 65.6(10) . . . . ?
C61 C62 C63 Ir1 -60.3(11) . . . . ?
C67 C62 C63 Ir1 123.7(17) . . . . ?
C62 C63 C64 C65 -2.8(17) . . . . ?
C68 C63 C64 C65 -173.3(16) . . . . ?
Ir1 C63 C64 C65 61.9(10) . . . . ?
C62 C63 C64 C69 176.0(15) . . . . ?
C68 C63 C64 C69 5(3) . . . . ?
Ir1 C63 C64 C69 -119.3(15) . . . . ?
C62 C63 C64 Ir1 -64.7(10) . . . . ?
C68 C63 C64 Ir1 124.7(17) . . . . ?
C69 C64 C65 C61 -179.4(17) . . . . ?
C63 C64 C65 C61 -0.7(18) . . . . ?
Ir1 C64 C65 C61 58.8(12) . . . . ?
C69 C64 C65 C70 0(3) . . . . ?
C63 C64 C65 C70 178.8(14) . . . . ?
Ir1 C64 C65 C70 -121.7(16) . . . . ?
C69 C64 C65 Ir1 121.8(19) . . . . ?
C63 C64 C65 Ir1 -59.5(10) . . . . ?
C62 C61 C65 C64 3.8(18) . . . . ?
C66 C61 C65 C64 173.5(16) . . . . ?
Ir1 C61 C65 C64 -61.4(12) . . . . ?
C62 C61 C65 C70 -175.8(14) . . . . ?
C66 C61 C65 C70 -6(3) . . . . ?
Ir1 C61 C65 C70 119.1(14) . . . . ?
C62 C61 C65 Ir1 65.2(10) . . . . ?
C66 C61 C65 Ir1 -125.0(18) . . . . ?
C76 C71 C72 C73 -170.8(15) . . . . ?
C75 C71 C72 C73 -2.3(17) . . . . ?
Ir2 C71 C72 C73 63.1(10) . . . . ?
C76 C71 C72 C77 2(3) . . . . ?
C75 C71 C72 C77 170.8(16) . . . . ?
Ir2 C71 C72 C77 -123.8(17) . . . . ?
C76 C71 C72 Ir2 126.1(17) . . . . ?
C75 C71 C72 Ir2 -65.4(10) . . . . ?
C71 C72 C73 C78 -178.9(16) . . . . ?
C77 C72 C73 C78 8(3) . . . . ?
Ir2 C72 C73 C78 -117.1(16) . . . . ?
C71 C72 C73 C74 1.2(17) . . . . ?
C77 C72 C73 C74 -172.2(15) . . . . ?
Ir2 C72 C73 C74 63.0(11) . . . . ?
C71 C72 C73 Ir2 -61.7(11) . . . . ?
C77 C72 C73 Ir2 124.8(16) . . . . ?
C78 C73 C74 C75 -179.5(16) . . . . ?
C72 C73 C74 C75 0.4(18) . . . . ?
Ir2 C73 C74 C75 60.5(12) . . . . ?
C78 C73 C74 C79 -2(3) . . . . ?
C72 C73 C74 C79 178.1(15) . . . . ?
Ir2 C73 C74 C79 -121.8(16) . . . . ?
C78 C73 C74 Ir2 120.0(17) . . . . ?
C72 C73 C74 Ir2 -60.1(10) . . . . ?
C73 C74 C75 C71 -2.0(19) . . . . ?
C79 C74 C75 C71 -179.6(15) . . . . ?
Ir2 C74 C75 C71 57.5(12) . . . . ?
C73 C74 C75 C80 178.9(15) . . . . ?
C79 C74 C75 C80 1(3) . . . . ?
Ir2 C74 C75 C80 -121.7(16) . . . . ?
C73 C74 C75 Ir2 -59.5(11) . . . . ?
C79 C74 C75 Ir2 122.9(17) . . . . ?
C76 C71 C75 C74 169.9(18) . . . . ?
C72 C71 C75 C74 2.7(19) . . . . ?
Ir2 C71 C75 C74 -60.5(13) . . . . ?
C76 C71 C75 C80 -11(3) . . . . ?
C72 C71 C75 C80 -178.1(14) . . . . ?
Ir2 C71 C75 C80 118.7(14) . . . . ?
C76 C71 C75 Ir2 -130(2) . . . . ?
C72 C71 C75 Ir2 63.2(10) . . . . ?
C85 C81 C82 C83 0(2) . . . . ?
C86 C81 C82 C83 -176.5(18) . . . . ?
Ir3 C81 C82 C83 62.2(14) . . . . ?
C85 C81 C82 C87 175(2) . . . . ?
C86 C81 C82 C87 -1(3) . . . . ?
Ir3 C81 C82 C87 -122(2) . . . . ?
C85 C81 C82 Ir3 -62.4(13) . . . . ?
C86 C81 C82 Ir3 121.3(18) . . . . ?
C81 C82 C83 C84 -2(2) . . . . ?
C87 C82 C83 C84 -177.3(18) . . . . ?
Ir3 C82 C83 C84 60.9(13) . . . . ?
C81 C82 C83 C88 173.9(18) . . . . ?
C87 C82 C83 C88 -2(3) . . . . ?
Ir3 C82 C83 C88 -123(2) . . . . ?
C81 C82 C83 Ir3 -62.7(13) . . . . ?
C87 C82 C83 Ir3 122(2) . . . . ?
C82 C83 C84 C85 3(2) . . . . ?
C88 C83 C84 C85 -173.1(16) . . . . ?
Ir3 C83 C84 C85 65.8(11) . . . . ?
C82 C83 C84 C89 174.8(18) . . . . ?
C88 C83 C84 C89 -1(3) . . . . ?
Ir3 C83 C84 C89 -122.5(18) . . . . ?
C82 C83 C84 Ir3 -62.8(14) . . . . ?
C88 C83 C84 Ir3 121.1(17) . . . . ?
C82 C81 C85 C84 2(2) . . . . ?
C86 C81 C85 C84 178.3(17) . . . . ?
Ir3 C81 C85 C84 -58.9(12) . . . . ?
C82 C81 C85 C90 -179.3(18) . . . . ?
C86 C81 C85 C90 -3(3) . . . . ?
Ir3 C81 C85 C90 119.7(19) . . . . ?
C82 C81 C85 Ir3 61.0(12) . . . . ?
C86 C81 C85 Ir3 -122.8(19) . . . . ?
C89 C84 C85 C81 -174.6(18) . . . . ?
C83 C84 C85 C81 -3.1(19) . . . . ?
Ir3 C84 C85 C81 60.9(12) . . . . ?
C89 C84 C85 C90 7(3) . . . . ?
C83 C84 C85 C90 178.2(16) . . . . ?
Ir3 C84 C85 C90 -117.9(16) . . . . ?
C89 C84 C85 Ir3 124(2) . . . . ?
C83 C84 C85 Ir3 -63.9(11) . . . . ?
C95 C91 C92 C93 -3.4(19) . . . . ?
C96 C91 C92 C93 -174.6(17) . . . . ?
Ir4 C91 C92 C93 59.4(12) . . . . ?
C95 C91 C92 C97 178.4(16) . . . . ?
C96 C91 C92 C97 7(3) . . . . ?
Ir4 C91 C92 C97 -118.7(16) . . . . ?
C95 C91 C92 Ir4 -62.9(11) . . . . ?
C96 C91 C92 Ir4 126.0(19) . . . . ?
C91 C92 C93 C94 3.0(18) . . . . ?
C97 C92 C93 C94 -178.9(16) . . . . ?
Ir4 C92 C93 C94 60.6(10) . . . . ?
C91 C92 C93 C98 178.4(16) . . . . ?
C97 C92 C93 C98 -4(3) . . . . ?
Ir4 C92 C93 C98 -124.1(17) . . . . ?
C91 C92 C93 Ir4 -57.5(11) . . . . ?
C97 C92 C93 Ir4 120.5(18) . . . . ?
C92 C93 C94 C95 -1.5(18) . . . . ?
C98 C93 C94 C95 -176.9(17) . . . . ?
Ir4 C93 C94 C95 61.5(12) . . . . ?
C92 C93 C94 C99 177.4(14) . . . . ?
C98 C93 C94 C99 2(2) . . . . ?
Ir4 C93 C94 C99 -119.6(14) . . . . ?
C92 C93 C94 Ir4 -63.0(11) . . . . ?
C98 C93 C94 Ir4 121.7(17) . . . . ?
C99 C94 C95 C100 -2(3) . . . . ?
C93 C94 C95 C100 177.1(18) . . . . ?
Ir4 C94 C95 C100 -121(2) . . . . ?
C99 C94 C95 C91 -179.5(14) . . . . ?
C93 C94 C95 C91 -0.6(18) . . . . ?
Ir4 C94 C95 C91 61.7(11) . . . . ?
C99 C94 C95 Ir4 118.7(14) . . . . ?
C93 C94 C95 Ir4 -62.3(11) . . . . ?
C92 C91 C95 C94 2.4(18) . . . . ?
C96 C91 C95 C94 174.0(16) . . . . ?
Ir4 C91 C95 C94 -62.8(11) . . . . ?
C92 C91 C95 C100 -175.3(19) . . . . ?
C96 C91 C95 C100 -4(3) . . . . ?
Ir4 C91 C95 C100 120(2) . . . . ?
C92 C91 C95 Ir4 65.2(11) . . . . ?
C96 C91 C95 Ir4 -123.3(17) . . . . ?
O2 S1 C101 F3 179(2) . . . . ?
O3 S1 C101 F3 -60(2) . . . . ?
O1 S1 C101 F3 60(2) . . . . ?
O2 S1 C101 F1 -59(2) . . . . ?
O3 S1 C101 F1 62(2) . . . . ?
O1 S1 C101 F1 -178.1(18) . . . . ?
O2 S1 C101 F2 58(2) . . . . ?
O3 S1 C101 F2 178.4(19) . . . . ?
O1 S1 C101 F2 -62(2) . . . . ?
O6 S2 C102 F4 59(3) . . . . ?
O4 S2 C102 F4 179(2) . . . . ?
O5 S2 C102 F4 -59(3) . . . . ?
O6 S2 C102 F5 -172(3) . . . . ?
O4 S2 C102 F5 -52(3) . . . . ?
O5 S2 C102 F5 70(3) . . . . ?
O6 S2 C102 F6 -73(3) . . . . ?
O4 S2 C102 F6 48(3) . . . . ?
O5 S2 C102 F6 169(2) . . . . ?
O8 S3 C103 F7 -174(2) . . . . ?
O7 S3 C103 F7 62(2) . . . . ?
O9 S3 C103 F7 -56(2) . . . . ?
O8 S3 C103 F9 60(3) . . . . ?
O7 S3 C103 F9 -64(2) . . . . ?
O9 S3 C103 F9 177(2) . . . . ?
O8 S3 C103 F8 -56(2) . . . . ?
O7 S3 C103 F8 179.7(18) . . . . ?
O9 S3 C103 F8 61(2) . . . . ?
O11 S4 C104 F11 56(3) . . . . ?
O12 S4 C104 F11 -169(3) . . . . ?
O10 S4 C104 F11 -57(3) . . . . ?
O11 S4 C104 F12 176(2) . . . . ?
O12 S4 C104 F12 -49(3) . . . . ?
O10 S4 C104 F12 63(3) . . . . ?
O11 S4 C104 F10 -70(2) . . . . ?
O12 S4 C104 F10 65(3) . . . . ?
O10 S4 C104 F10 178(2) . . . . ?

_refine_diff_density_max         1.975
_refine_diff_density_min         -1.192
_refine_diff_density_rms         0.218



