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

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1475481'
_audit_update_record             
;
2016-04-21 deposited with the CCDC.
2016-07-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H60 F12 N12 O14 Rh2 S4'
_chemical_formula_weight         1687.22

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'

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

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

_cell_length_a                   31.650(4)
_cell_length_b                   13.2146(15)
_cell_length_c                   16.8363(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7041.6(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9487
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      27.16

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_F_000             3416
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.560
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.687
_shelx_estimated_absorpt_T_min   0.700
_shelx_estimated_absorpt_T_max   0.953
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.605
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            48727
_diffrn_reflns_av_unetI/netI     0.0406
_diffrn_reflns_av_R_equivalents  0.0585
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.062
_diffrn_reflns_theta_max         27.494
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8041
_reflns_number_gt                5789
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

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

_refine_special_details          
; 
 In asymmetric unit of this data, 3 ISOR and 2 DFIX
 instructions were used to restrain anions and solvents so
 that there were 20 restraints in the data. H2 was found in
 difference Fourier map 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)+(0.0764P)²+23.3440P] 
 where P=(Fo²+2Fc²)/3 
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8041
_refine_ls_number_parameters     462
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0831
_refine_ls_R_factor_gt           0.0555
_refine_ls_wR_factor_ref         0.1615
_refine_ls_wR_factor_gt          0.1438
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.35830(2) 0.94316(2) 0.91636(2) 0.02264(11) Uani 1 1 d . . . . .
N1 N 0.29766(10) 0.9291(3) 0.8607(2) 0.0241(7) Uani 1 1 d . . . . .
N2 N 0.14405(13) 0.9472(3) 0.7683(3) 0.0327(9) Uani 1 1 d . . . . .
H2 H 0.123(2) 0.938(4) 0.736(4) 0.046(16) Uiso 1 1 d . . . . .
N3 N 0.15227(12) 1.0426(3) 0.7944(2) 0.0285(8) Uani 1 1 d . . . . .
N4 N 0.13863(10) 1.4085(3) 0.8683(2) 0.0274(8) Uani 1 1 d . . . . .
N5 N 0.38777(11) 0.8924(3) 0.8114(2) 0.0276(8) Uani 1 1 d . . . . .
N6 N 0.5106(3) 0.1477(8) 0.4665(6) 0.130(4) Uani 1 1 d . . . . .
O1 O 0.16916(10) 0.8005(3) 0.7220(2) 0.0418(9) Uani 1 1 d . . . . .
O2 O 0.56633(10) 0.0863(3) 0.8128(2) 0.0427(9) Uani 1 1 d . . . . .
O3 O 0.49278(11) 0.0940(4) 0.8495(3) 0.0622(12) Uani 1 1 d . . . . .
O4 O 0.52087(15) -0.0559(3) 0.7854(3) 0.0653(13) Uani 1 1 d . . . . .
O5 O 0.28619(17) -0.0384(4) 0.5747(3) 0.0807(16) Uani 1 1 d . . . . .
O6 O 0.3451(2) 0.0349(5) 0.4992(3) 0.0947(19) Uani 1 1 d . . . . .
O7 O 0.3529(2) -0.0176(7) 0.6334(5) 0.140(3) Uani 1 1 d . . . . .
S1 S 0.52379(4) 0.05082(10) 0.79831(8) 0.0370(3) Uani 1 1 d . . . . .
S2 S 0.32413(5) 0.01718(13) 0.57664(11) 0.0570(4) Uani 1 1 d . . . . .
F1 F 0.53868(16) 0.0702(4) 0.6476(2) 0.0905(15) Uani 1 1 d . . . . .
F2 F 0.47278(14) 0.0768(4) 0.6791(3) 0.0843(14) Uani 1 1 d . . . . .
F3 F 0.51235(16) 0.2026(3) 0.7015(3) 0.0907(15) Uani 1 1 d . . . . .
F4 F 0.3436(3) 0.2008(5) 0.6120(5) 0.165(3) Uani 1 1 d . U . . .
F5 F 0.2813(3) 0.1760(7) 0.5544(8) 0.241(6) Uani 1 1 d D U . . .
F6 F 0.2931(4) 0.1309(7) 0.6829(6) 0.240(6) Uani 1 1 d . U . . .
C1 C 0.26222(14) 0.9501(4) 0.9022(3) 0.0310(10) Uani 1 1 d . . . . .
H1 H 0.2651 0.9739 0.9551 0.037 Uiso 1 1 calc R U . . .
C2 C 0.22197(14) 0.9390(3) 0.8717(3) 0.0297(9) Uani 1 1 d . . . . .
H2A H 0.1979 0.9559 0.9026 0.036 Uiso 1 1 calc R U . . .
C3 C 0.21756(13) 0.9026(3) 0.7947(3) 0.0277(9) Uani 1 1 d . . . . .
C4 C 0.25328(15) 0.8813(4) 0.7519(3) 0.0366(11) Uani 1 1 d . . . . .
H4 H 0.2512 0.8566 0.6991 0.044 Uiso 1 1 calc R U . . .
C5 C 0.29257(14) 0.8962(4) 0.7863(3) 0.0332(10) Uani 1 1 d . . . . .
H5 H 0.3171 0.8824 0.7555 0.040 Uiso 1 1 calc R U . . .
C6 C 0.17552(13) 0.8783(3) 0.7581(3) 0.0280(9) Uani 1 1 d . . . . .
C7 C 0.12119(14) 1.1053(4) 0.7917(3) 0.0331(10) Uani 1 1 d . . . . .
H7 H 0.0943 1.0846 0.7727 0.040 Uiso 1 1 calc R U . . .
C8 C 0.16958(13) 1.3394(4) 0.8774(3) 0.0319(10) Uani 1 1 d . . . . .
H8 H 0.1953 1.3601 0.9014 0.038 Uiso 1 1 calc R U . . .
C9 C 0.16560(14) 1.2410(4) 0.8538(3) 0.0339(11) Uani 1 1 d . . . . .
H9 H 0.1882 1.1947 0.8614 0.041 Uiso 1 1 calc R U . . .
C10 C 0.12821(13) 1.2091(3) 0.8186(3) 0.0299(10) Uani 1 1 d . . . . .
C11 C 0.09611(14) 1.2794(4) 0.8105(3) 0.0373(11) Uani 1 1 d . . . . .
H11 H 0.0698 1.2601 0.7881 0.045 Uiso 1 1 calc R U . . .
C12 C 0.10268(14) 1.3777(4) 0.8353(3) 0.0373(12) Uani 1 1 d . . . . .
H12 H 0.0805 1.4255 0.8286 0.045 Uiso 1 1 calc R U . . .
C13 C 0.39220(14) 0.9866(4) 1.0223(3) 0.0299(10) Uani 1 1 d . . . . .
C14 C 0.34878(14) 0.9651(3) 1.0412(3) 0.0290(9) Uani 1 1 d . . . . .
C15 C 0.34207(14) 0.8592(3) 1.0234(3) 0.0266(9) Uani 1 1 d . . . . .
C16 C 0.37940(14) 0.8192(3) 0.9897(3) 0.0287(9) Uani 1 1 d . . . . .
C17 C 0.41114(14) 0.8995(4) 0.9899(3) 0.0293(10) Uani 1 1 d . . . . .
C18 C 0.41378(18) 1.0870(4) 1.0351(4) 0.0440(13) Uani 1 1 d . . . . .
H18A H 0.4255 1.0895 1.0889 0.066 Uiso 1 1 calc R U . . .
H18B H 0.3932 1.1418 1.0284 0.066 Uiso 1 1 calc R U . . .
H18C H 0.4366 1.0950 0.9962 0.066 Uiso 1 1 calc R U . . .
C19 C 0.31885(18) 1.0363(4) 1.0812(3) 0.0416(12) Uani 1 1 d . . . . .
H19A H 0.3271 1.0444 1.1370 0.062 Uiso 1 1 calc R U . . .
H19B H 0.2901 1.0089 1.0784 0.062 Uiso 1 1 calc R U . . .
H19C H 0.3198 1.1022 1.0546 0.062 Uiso 1 1 calc R U . . .
C20 C 0.30238(15) 0.7998(4) 1.0374(3) 0.0377(11) Uani 1 1 d . . . . .
H20A H 0.2956 0.7603 0.9898 0.057 Uiso 1 1 calc R U . . .
H20B H 0.2791 0.8464 1.0490 0.057 Uiso 1 1 calc R U . . .
H20C H 0.3065 0.7540 1.0825 0.057 Uiso 1 1 calc R U . . .
C21 C 0.38649(17) 0.7125(4) 0.9626(3) 0.0398(12) Uani 1 1 d . . . . .
H21A H 0.4055 0.6781 0.9998 0.060 Uiso 1 1 calc R U . . .
H21B H 0.3992 0.7130 0.9095 0.060 Uiso 1 1 calc R U . . .
H21C H 0.3594 0.6766 0.9608 0.060 Uiso 1 1 calc R U . . .
C22 C 0.45600(14) 0.8869(4) 0.9644(3) 0.0395(12) Uani 1 1 d . . . . .
H22A H 0.4668 0.9516 0.9443 0.059 Uiso 1 1 calc R U . . .
H22B H 0.4576 0.8358 0.9223 0.059 Uiso 1 1 calc R U . . .
H22C H 0.4731 0.8651 1.0098 0.059 Uiso 1 1 calc R U . . .
C23 C 0.40518(14) 0.8691(3) 0.7564(3) 0.0317(10) Uani 1 1 d . . . . .
C24 C 0.42832(19) 0.8414(5) 0.6850(3) 0.0494(14) Uani 1 1 d . . . . .
H24A H 0.4276 0.7677 0.6784 0.074 Uiso 1 1 calc R U . . .
H24B H 0.4577 0.8640 0.6898 0.074 Uiso 1 1 calc R U . . .
H24C H 0.4152 0.8738 0.6388 0.074 Uiso 1 1 calc R U . . .
C25 C 0.51133(19) 0.1033(5) 0.7021(4) 0.0507(14) Uani 1 1 d . . . . .
C26 C 0.3098(5) 0.1372(10) 0.6088(9) 0.142(5) Uani 1 1 d D . . . .
C27 C 0.4755(3) 0.1264(7) 0.4789(5) 0.086(3) Uani 1 1 d D . . . .
C28 C 0.4352(3) 0.0907(13) 0.4962(7) 0.163(6) Uani 1 1 d D . . . .
H28A H 0.4363 0.0173 0.5042 0.245 Uiso 1 1 calc R U . . .
H28B H 0.4162 0.1064 0.4520 0.245 Uiso 1 1 calc R U . . .
H28C H 0.4249 0.1234 0.5447 0.245 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 N5 2.108(4) . ?
Rh1 N4 2.123(4) 2_575 ?
Rh1 C14 2.142(5) . ?
Rh1 N1 2.144(3) . ?
Rh1 C16 2.158(4) . ?
Rh1 C13 2.159(4) . ?
Rh1 C17 2.159(4) . ?
Rh1 C15 2.178(4) . ?
N1 C5 1.334(6) . ?
N1 C1 1.350(6) . ?
N2 C6 1.360(6) . ?
N2 N3 1.361(5) . ?
N2 H2 0.87(6) . ?
N3 C7 1.287(6) . ?
N4 C12 1.330(6) . ?
N4 C8 1.348(6) . ?
N4 Rh1 2.123(4) 2_575 ?
N5 C23 1.121(6) . ?
N6 C27 1.165(11) . ?
O1 C6 1.211(5) . ?
O2 S1 1.446(4) . ?
O3 S1 1.425(4) . ?
O4 S1 1.429(5) . ?
O5 S2 1.408(5) . ?
O6 S2 1.483(6) . ?
O7 S2 1.397(6) . ?
S1 C25 1.806(6) . ?
S2 C26 1.736(13) . ?
F1 C25 1.334(8) . ?
F2 C25 1.327(7) . ?
F3 C25 1.313(8) . ?
F4 C26 1.360(14) . ?
F5 C26 1.385(14) . ?
F6 C26 1.357(15) . ?
C1 C2 1.381(6) . ?
C1 H1 0.9500 . ?
C2 C3 1.390(6) . ?
C2 H2A 0.9500 . ?
C3 C4 1.369(7) . ?
C3 C6 1.501(6) . ?
C4 C5 1.386(6) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C7 C10 1.461(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.366(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.389(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.384(6) . ?
C11 C12 1.381(7) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C17 1.408(7) . ?
C13 C14 1.439(6) . ?
C13 C18 1.508(7) . ?
C14 C15 1.447(6) . ?
C14 C19 1.496(7) . ?
C15 C16 1.413(6) . ?
C15 C20 1.500(6) . ?
C16 C17 1.462(6) . ?
C16 C21 1.499(7) . ?
C17 C22 1.492(6) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.454(7) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C27 C28 1.390(11) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N5 Rh1 N4 87.34(15) . 2_575 ?
N5 Rh1 C14 158.07(15) . . ?
N4 Rh1 C14 104.80(16) 2_575 . ?
N5 Rh1 N1 90.12(14) . . ?
N4 Rh1 N1 87.38(13) 2_575 . ?
C14 Rh1 N1 108.34(16) . . ?
N5 Rh1 C16 95.83(16) . . ?
N4 Rh1 C16 154.86(16) 2_575 . ?
C14 Rh1 C16 65.49(17) . . ?
N1 Rh1 C16 117.47(15) . . ?
N5 Rh1 C13 123.87(16) . . ?
N4 Rh1 C13 92.68(16) 2_575 . ?
C14 Rh1 C13 39.08(17) . . ?
N1 Rh1 C13 146.00(16) . . ?
C16 Rh1 C13 64.88(17) . . ?
N5 Rh1 C17 93.03(16) . . ?
N4 Rh1 C17 115.47(16) 2_575 . ?
C14 Rh1 C17 65.36(17) . . ?
N1 Rh1 C17 157.04(16) . . ?
C16 Rh1 C17 39.58(17) . . ?
C13 Rh1 C17 38.07(18) . . ?
N5 Rh1 C15 129.51(16) . . ?
N4 Rh1 C15 142.82(16) 2_575 . ?
C14 Rh1 C15 39.13(16) . . ?
N1 Rh1 C15 96.11(15) . . ?
C16 Rh1 C15 38.04(17) . . ?
C13 Rh1 C15 64.48(17) . . ?
C17 Rh1 C15 64.67(17) . . ?
C5 N1 C1 116.9(4) . . ?
C5 N1 Rh1 123.1(3) . . ?
C1 N1 Rh1 120.0(3) . . ?
C6 N2 N3 121.4(4) . . ?
C6 N2 H2 113(4) . . ?
N3 N2 H2 118(4) . . ?
C7 N3 N2 116.1(4) . . ?
C12 N4 C8 117.5(4) . . ?
C12 N4 Rh1 118.7(3) . 2_575 ?
C8 N4 Rh1 123.3(3) . 2_575 ?
C23 N5 Rh1 176.2(4) . . ?
O3 S1 O4 116.2(3) . . ?
O3 S1 O2 114.2(3) . . ?
O4 S1 O2 113.9(3) . . ?
O3 S1 C25 103.8(3) . . ?
O4 S1 C25 103.2(3) . . ?
O2 S1 C25 103.3(3) . . ?
O7 S2 O5 113.6(5) . . ?
O7 S2 O6 111.2(4) . . ?
O5 S2 O6 116.4(3) . . ?
O7 S2 C26 104.9(7) . . ?
O5 S2 C26 105.2(6) . . ?
O6 S2 C26 104.3(6) . . ?
N1 C1 C2 123.5(4) . . ?
N1 C1 H1 118.3 . . ?
C2 C1 H1 118.3 . . ?
C1 C2 C3 118.4(4) . . ?
C1 C2 H2A 120.8 . . ?
C3 C2 H2A 120.8 . . ?
C4 C3 C2 118.6(4) . . ?
C4 C3 C6 118.2(4) . . ?
C2 C3 C6 123.1(4) . . ?
C3 C4 C5 119.5(5) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
N1 C5 C4 123.1(4) . . ?
N1 C5 H5 118.4 . . ?
C4 C5 H5 118.4 . . ?
O1 C6 N2 120.6(4) . . ?
O1 C6 C3 122.3(4) . . ?
N2 C6 C3 117.1(4) . . ?
N3 C7 C10 118.5(4) . . ?
N3 C7 H7 120.8 . . ?
C10 C7 H7 120.8 . . ?
N4 C8 C9 123.0(4) . . ?
N4 C8 H8 118.5 . . ?
C9 C8 H8 118.5 . . ?
C8 C9 C10 119.4(4) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 H9 120.3 . . ?
C11 C10 C9 117.6(4) . . ?
C11 C10 C7 119.2(4) . . ?
C9 C10 C7 123.1(4) . . ?
C12 C11 C10 119.4(4) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
N4 C12 C11 122.9(4) . . ?
N4 C12 H12 118.6 . . ?
C11 C12 H12 118.6 . . ?
C17 C13 C14 109.3(4) . . ?
C17 C13 C18 125.6(4) . . ?
C14 C13 C18 125.1(4) . . ?
C17 C13 Rh1 71.0(3) . . ?
C14 C13 Rh1 69.8(3) . . ?
C18 C13 Rh1 125.2(3) . . ?
C13 C14 C15 106.6(4) . . ?
C13 C14 C19 125.5(4) . . ?
C15 C14 C19 127.5(4) . . ?
C13 C14 Rh1 71.1(3) . . ?
C15 C14 Rh1 71.8(3) . . ?
C19 C14 Rh1 128.1(3) . . ?
C16 C15 C14 108.8(4) . . ?
C16 C15 C20 124.6(4) . . ?
C14 C15 C20 126.6(4) . . ?
C16 C15 Rh1 70.2(2) . . ?
C14 C15 Rh1 69.1(2) . . ?
C20 C15 Rh1 126.4(3) . . ?
C15 C16 C17 107.6(4) . . ?
C15 C16 C21 126.8(4) . . ?
C17 C16 C21 125.5(4) . . ?
C15 C16 Rh1 71.8(2) . . ?
C17 C16 Rh1 70.3(2) . . ?
C21 C16 Rh1 125.9(3) . . ?
C13 C17 C16 107.6(4) . . ?
C13 C17 C22 127.4(4) . . ?
C16 C17 C22 124.9(4) . . ?
C13 C17 Rh1 71.0(2) . . ?
C16 C17 Rh1 70.2(2) . . ?
C22 C17 Rh1 127.0(3) . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N5 C23 C24 178.5(6) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
F3 C25 F2 106.5(5) . . ?
F3 C25 F1 107.8(6) . . ?
F2 C25 F1 108.0(5) . . ?
F3 C25 S1 112.6(5) . . ?
F2 C25 S1 111.2(4) . . ?
F1 C25 S1 110.5(4) . . ?
F6 C26 F4 107.9(12) . . ?
F6 C26 F5 112.1(13) . . ?
F4 C26 F5 108.0(11) . . ?
F6 C26 S2 109.4(9) . . ?
F4 C26 S2 111.9(10) . . ?
F5 C26 S2 107.6(10) . . ?
N6 C27 C28 173.7(14) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 N2 N3 C7 171.0(5) . . . . ?
C5 N1 C1 C2 0.3(7) . . . . ?
Rh1 N1 C1 C2 -177.3(4) . . . . ?
N1 C1 C2 C3 1.1(7) . . . . ?
C1 C2 C3 C4 -1.3(7) . . . . ?
C1 C2 C3 C6 174.2(4) . . . . ?
C2 C3 C4 C5 0.2(7) . . . . ?
C6 C3 C4 C5 -175.5(5) . . . . ?
C1 N1 C5 C4 -1.5(7) . . . . ?
Rh1 N1 C5 C4 176.0(4) . . . . ?
C3 C4 C5 N1 1.2(8) . . . . ?
N3 N2 C6 O1 -166.9(5) . . . . ?
N3 N2 C6 C3 14.3(7) . . . . ?
C4 C3 C6 O1 42.1(7) . . . . ?
C2 C3 C6 O1 -133.4(5) . . . . ?
C4 C3 C6 N2 -139.1(5) . . . . ?
C2 C3 C6 N2 45.4(7) . . . . ?
N2 N3 C7 C10 -179.7(4) . . . . ?
C12 N4 C8 C9 0.7(7) . . . . ?
Rh1 N4 C8 C9 172.8(4) 2_575 . . . ?
N4 C8 C9 C10 0.0(8) . . . . ?
C8 C9 C10 C11 -1.2(8) . . . . ?
C8 C9 C10 C7 -179.9(5) . . . . ?
N3 C7 C10 C11 175.1(5) . . . . ?
N3 C7 C10 C9 -6.2(8) . . . . ?
C9 C10 C11 C12 1.7(8) . . . . ?
C7 C10 C11 C12 -179.5(5) . . . . ?
C8 N4 C12 C11 -0.1(8) . . . . ?
Rh1 N4 C12 C11 -172.6(4) 2_575 . . . ?
C10 C11 C12 N4 -1.1(9) . . . . ?
C17 C13 C14 C15 3.2(5) . . . . ?
C18 C13 C14 C15 -177.0(4) . . . . ?
Rh1 C13 C14 C15 63.4(3) . . . . ?
C17 C13 C14 C19 176.0(4) . . . . ?
C18 C13 C14 C19 -4.2(7) . . . . ?
Rh1 C13 C14 C19 -123.8(5) . . . . ?
C17 C13 C14 Rh1 -60.2(3) . . . . ?
C18 C13 C14 Rh1 119.6(5) . . . . ?
C13 C14 C15 C16 -3.9(5) . . . . ?
C19 C14 C15 C16 -176.4(4) . . . . ?
Rh1 C14 C15 C16 59.1(3) . . . . ?
C13 C14 C15 C20 176.5(4) . . . . ?
C19 C14 C15 C20 3.9(8) . . . . ?
Rh1 C14 C15 C20 -120.5(5) . . . . ?
C13 C14 C15 Rh1 -63.0(3) . . . . ?
C19 C14 C15 Rh1 124.5(5) . . . . ?
C14 C15 C16 C17 3.0(5) . . . . ?
C20 C15 C16 C17 -177.3(4) . . . . ?
Rh1 C15 C16 C17 61.5(3) . . . . ?
C14 C15 C16 C21 179.9(4) . . . . ?
C20 C15 C16 C21 -0.4(7) . . . . ?
Rh1 C15 C16 C21 -121.6(5) . . . . ?
C14 C15 C16 Rh1 -58.4(3) . . . . ?
C20 C15 C16 Rh1 121.2(4) . . . . ?
C14 C13 C17 C16 -1.4(5) . . . . ?
C18 C13 C17 C16 178.8(4) . . . . ?
Rh1 C13 C17 C16 -60.9(3) . . . . ?
C14 C13 C17 C22 -178.0(4) . . . . ?
C18 C13 C17 C22 2.3(8) . . . . ?
Rh1 C13 C17 C22 122.5(5) . . . . ?
C14 C13 C17 Rh1 59.5(3) . . . . ?
C18 C13 C17 Rh1 -120.3(5) . . . . ?
C15 C16 C17 C13 -1.0(5) . . . . ?
C21 C16 C17 C13 -178.0(4) . . . . ?
Rh1 C16 C17 C13 61.4(3) . . . . ?
C15 C16 C17 C22 175.6(4) . . . . ?
C21 C16 C17 C22 -1.3(7) . . . . ?
Rh1 C16 C17 C22 -121.9(5) . . . . ?
C15 C16 C17 Rh1 -62.5(3) . . . . ?
C21 C16 C17 Rh1 120.6(5) . . . . ?
O3 S1 C25 F3 58.3(5) . . . . ?
O4 S1 C25 F3 180.0(5) . . . . ?
O2 S1 C25 F3 -61.1(5) . . . . ?
O3 S1 C25 F2 -61.1(5) . . . . ?
O4 S1 C25 F2 60.5(5) . . . . ?
O2 S1 C25 F2 179.4(4) . . . . ?
O3 S1 C25 F1 179.0(4) . . . . ?
O4 S1 C25 F1 -59.4(5) . . . . ?
O2 S1 C25 F1 59.5(5) . . . . ?
O7 S2 C26 F6 -58.3(12) . . . . ?
O5 S2 C26 F6 61.8(12) . . . . ?
O6 S2 C26 F6 -175.3(10) . . . . ?
O7 S2 C26 F4 61.2(11) . . . . ?
O5 S2 C26 F4 -178.7(9) . . . . ?
O6 S2 C26 F4 -55.7(11) . . . . ?
O7 S2 C26 F5 179.7(9) . . . . ?
O5 S2 C26 F5 -60.2(10) . . . . ?
O6 S2 C26 F5 62.8(10) . . . . ?

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
N2 H2 O2 0.87(6) 2.00(6) 2.848(5) 166(6) 4_466
C2 H2A O6 0.95 2.36 3.274(8) 160.5 8_666
C7 H7 O4 0.95 2.55 3.492(7) 171.6 4_466
C24 H24A O2 0.98 2.41 3.376(7) 168.3 3_656

_refine_diff_density_max         1.355
_refine_diff_density_min         -0.930
_refine_diff_density_rms         0.115

_shelxl_version_number           2013-2

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

data_2
_database_code_depnum_ccdc_archive 'CCDC 1475482'
_audit_update_record             
;
2016-07-07 deposited with the CCDC.
2016-07-25 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            'C124 H138 F24 N20 O28 Rh6 S8'
_chemical_formula_weight         3686.48

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           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                   19.658(17)
_cell_length_b                   25.83(2)
_cell_length_c                   34.51(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.740(13)
_cell_angle_gamma                90
_cell_volume                     17365(27)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9976
_cell_measurement_theta_min      2.378
_cell_measurement_theta_max      25.912

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_F_000             7440
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.743
_shelx_estimated_absorpt_T_min   0.808
_shelx_estimated_absorpt_T_max   0.929
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.680
_exptl_absorpt_correction_T_max  0.746
_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            121608
_diffrn_reflns_av_unetI/netI     0.0846
_diffrn_reflns_av_R_equivalents  0.0620
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         0.988
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             37739
_reflns_number_gt                20867
_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          
; 
 Three bipyridine ligands and one Cp* fragment were 
 disordered and they were divided into two parts (37:63, 
 69:31, 39:61 for bipyridine ligands and 53:47 for Cp* 
 fragment). O16 was refined isotropically and other non- 
 hydrogen atoms were refined anisotropically. 13 ISOR and 39 
 DFIX instructions were used to restrain anions, ligands and 
 Cp* fragments so that there were 117 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)+(0.1622P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         37739
_refine_ls_number_parameters     1799
_refine_ls_number_restraints     117
_refine_ls_R_factor_all          0.1292
_refine_ls_R_factor_gt           0.0839
_refine_ls_wR_factor_ref         0.2634
_refine_ls_wR_factor_gt          0.2370
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_restrained_S_all      1.010
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.022 0.420 0.000 6381.8 1044.4
2 0.000 0.500 0.500 28.6 0.5
3 0.500 0.000 1.000 28.6 0.5
_platon_squeeze_details          
; 
 In asymmetric unit of this data, there were disordered 
 anions and solvent (four triflate anions and one 
 acetonitrile molecule) which could not be restrained 
 properly. Therefore, SQUEEZE algorithm was used to omit 
 them. 
;

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.75121(3) 0.25884(2) 0.54277(2) 0.04483(15) Uani 1 1 d . . . . .
Rh2 Rh 0.79321(3) 0.58672(2) 0.44706(2) 0.04823(15) Uani 1 1 d . . . . .
Rh3 Rh 0.34550(2) 0.49634(2) 0.34709(2) 0.04671(15) Uani 1 1 d . . . . .
Rh4 Rh 0.54620(3) 0.18557(2) 0.29222(2) 0.05526(18) Uani 1 1 d . . . . .
Rh5 Rh 0.90594(3) 0.39125(2) 0.24383(2) 0.05286(16) Uani 1 1 d . . . . .
Rh6 Rh 0.5253(2) 0.58260(13) 0.13098(9) 0.0454(6) Uani 0.534(9) 1 d . . P C .
Rh6' Rh 0.5495(3) 0.58490(16) 0.12673(11) 0.0475(7) Uani 0.466(9) 1 d . . P C .
N1 N 0.7540(3) 0.3371(2) 0.52070(14) 0.0417(12) Uani 1 1 d . . . . .
N2 N 0.6896(2) 0.5037(2) 0.45112(14) 0.0384(11) Uani 1 1 d . . . . .
N3 N 0.6971(3) 0.5544(3) 0.43614(19) 0.0600(16) Uani 1 1 d . . . . .
N4 N 0.4453(3) 0.5187(2) 0.37300(16) 0.0486(14) Uani 1 1 d . . . . .
O1 O 0.8038(3) 0.5143(2) 0.47753(16) 0.0715(15) Uani 1 1 d . . . . .
C1 C 0.6974(3) 0.3562(3) 0.49930(19) 0.0467(16) Uani 1 1 d . . . . .
H1 H 0.6571 0.3355 0.4951 0.056 Uiso 1 1 calc R U . . .
C2 C 0.6965(4) 0.4044(3) 0.4836(2) 0.0530(17) Uani 1 1 d . . . . .
H2 H 0.6561 0.4163 0.4678 0.064 Uiso 1 1 calc R U . . .
C3 C 0.7517(4) 0.4357(3) 0.4900(2) 0.0516(17) Uani 1 1 d . . . . .
C4 C 0.8083(4) 0.4161(3) 0.5118(2) 0.064(2) Uani 1 1 d . . . . .
H4 H 0.8491 0.4362 0.5164 0.077 Uiso 1 1 calc R U . . .
C5 C 0.8068(4) 0.3678(3) 0.5273(2) 0.0551(18) Uani 1 1 d . . . . .
H5 H 0.8463 0.3558 0.5438 0.066 Uiso 1 1 calc R U . . .
C6 C 0.7476(4) 0.4902(3) 0.4709(2) 0.058(2) Uani 1 1 d . . . . .
C7 C 0.6487(5) 0.5728(4) 0.4153(2) 0.068(2) Uani 1 1 d . . . . .
H7 H 0.6559 0.6065 0.4056 0.081 Uiso 1 1 calc R U . . .
C8 C 0.4694(4) 0.5654(3) 0.3641(2) 0.0573(19) Uani 1 1 d . . . . .
H8 H 0.4404 0.5873 0.3470 0.069 Uiso 1 1 calc R U . . .
C9 C 0.5326(4) 0.5826(3) 0.3783(2) 0.060(2) Uani 1 1 d . . . . .
H9 H 0.5471 0.6165 0.3725 0.072 Uiso 1 1 calc R U . . .
C10 C 0.5761(4) 0.5491(3) 0.4019(2) 0.0553(18) Uani 1 1 d . . . . .
C11 C 0.5516(4) 0.5036(4) 0.4109(2) 0.062(2) Uani 1 1 d . . . . .
H11 H 0.5798 0.4815 0.4282 0.075 Uiso 1 1 calc R U . . .
C12 C 0.4855(3) 0.4869(3) 0.3957(2) 0.0538(18) Uani 1 1 d . . . . .
H12 H 0.4699 0.4534 0.4017 0.065 Uiso 1 1 calc R U . . .
N5 N 0.7092(3) 0.2393(2) 0.48427(15) 0.0460(13) Uani 1 1 d . . . . .
N8 N 0.8266(3) 0.3423(2) 0.25679(16) 0.0522(14) Uani 1 1 d . . . . .
C13 C 0.7414(4) 0.2512(3) 0.45344(19) 0.0518(17) Uani 1 1 d . . . . .
H13 H 0.7837 0.2694 0.4580 0.062 Uiso 1 1 calc R U . . .
C14 C 0.7165(4) 0.2388(3) 0.4170(2) 0.0560(18) Uani 1 1 d . . . . .
H14 H 0.7425 0.2468 0.3965 0.067 Uiso 1 1 calc R U . . .
C15 C 0.6523(4) 0.2138(3) 0.4078(2) 0.064(2) Uani 1 1 d . . . . .
C16 C 0.6211(4) 0.2026(4) 0.4391(3) 0.079(3) Uani 1 1 d . . . . .
H16 H 0.5785 0.1847 0.4351 0.095 Uiso 1 1 calc R U . . .
C17 C 0.6481(5) 0.2159(4) 0.4763(2) 0.071(2) Uani 1 1 d . . . . .
H17 H 0.6228 0.2084 0.4972 0.086 Uiso 1 1 calc R U . . .
C20 C 0.7727(5) 0.3274(3) 0.2305(2) 0.071(2) Uani 1 1 d . . . . .
H20 H 0.7717 0.3366 0.2038 0.085 Uiso 1 1 calc R U . . .
C21 C 0.7202(5) 0.2994(4) 0.2417(3) 0.086(3) Uani 1 1 d . . . . .
H21 H 0.6820 0.2920 0.2226 0.103 Uiso 1 1 calc R U . . .
C22 C 0.7193(5) 0.2820(3) 0.2777(3) 0.078(3) Uani 1 1 d D . . . .
C23 C 0.7751(4) 0.2954(3) 0.3063(2) 0.061(2) Uani 1 1 d . . . . .
H23 H 0.7769 0.2840 0.3326 0.073 Uiso 1 1 calc R U . . .
C24 C 0.8265(4) 0.3255(3) 0.2948(2) 0.0540(18) Uani 1 1 d . . . . .
H24 H 0.8638 0.3352 0.3138 0.065 Uiso 1 1 calc R U . . .
N6 N 0.671(2) 0.2268(16) 0.3356(8) 0.037(4) Uani 0.374(16) 1 d D . P A 1
N7 N 0.6329(8) 0.2260(6) 0.2984(4) 0.035(4) Uani 0.374(16) 1 d D . P A 1
O2 O 0.5766(8) 0.1898(6) 0.3565(4) 0.048(4) Uani 0.374(16) 1 d . . P A 1
C18 C 0.6352(11) 0.2126(8) 0.3648(7) 0.041(5) Uani 0.374(16) 1 d D . P A 1
C19 C 0.6588(10) 0.2474(8) 0.2698(7) 0.046(5) Uani 0.374(16) 1 d D . P A 1
H19 H 0.6390 0.2409 0.2436 0.055 Uiso 0.374(16) 1 calc R U P A 1
N10 N 0.8076(18) 0.4744(13) 0.2580(13) 0.040(5) Uani 0.687(18) 1 d . . P B 1
N11 N 0.8274(6) 0.4448(4) 0.2295(3) 0.047(3) Uani 0.687(18) 1 d . . P B 1
O3 O 0.8953(4) 0.4271(3) 0.2994(3) 0.050(3) Uani 0.687(18) 1 d D . P B 1
C30 C 0.8498(6) 0.4634(5) 0.2926(4) 0.044(3) Uani 0.687(18) 1 d D . P B 1
C31 C 0.7988(10) 0.4452(7) 0.1959(4) 0.056(4) Uani 0.687(18) 1 d . . P B 1
H31 H 0.8131 0.4237 0.1761 0.067 Uiso 0.687(18) 1 calc R U P B 1
N14 N 0.414(2) 0.4443(11) 0.2938(6) 0.036(3) Uani 0.386(14) 1 d D . P C 1
N15 N 0.3795(18) 0.4899(11) 0.2912(7) 0.106(12) Uani 0.386(14) 1 d D . P C 1
O4 O 0.3901(10) 0.4186(10) 0.3434(6) 0.076(7) Uani 0.386(14) 1 d D . P C 1
C42 C 0.4167(13) 0.4025(7) 0.3179(7) 0.085(9) Uani 0.386(14) 1 d D U P C 1
C43 C 0.3795(14) 0.5278(12) 0.2718(10) 0.079(8) Uani 0.386(14) 1 d D U P C 1
H43 H 0.3545 0.5587 0.2749 0.095 Uiso 0.386(14) 1 calc R U P C 1
C44 C 0.4999(11) 0.5081(9) 0.1838(4) 0.045(5) Uani 0.386(14) 1 d D . P C 1
H44 H 0.5294 0.4875 0.1705 0.054 Uiso 0.386(14) 1 calc R U P C 1
C45 C 0.4665(12) 0.4916(10) 0.2153(5) 0.063(6) Uani 0.386(14) 1 d D U P C 1
H45 H 0.4715 0.4557 0.2206 0.076 Uiso 0.386(14) 1 calc R U P C 1
C47 C 0.4169(10) 0.5671(8) 0.2215(6) 0.075(7) Uani 0.386(14) 1 d D U P C 1
H47 H 0.3828 0.5879 0.2308 0.090 Uiso 0.386(14) 1 calc R U P C 1
C48 C 0.4473(11) 0.5896(8) 0.1923(6) 0.074(8) Uani 0.386(14) 1 d D U P C 1
H48 H 0.4426 0.6250 0.1849 0.088 Uiso 0.386(14) 1 calc R U P C 1
N6' N 0.6712(12) 0.2393(8) 0.3331(5) 0.037(4) Uani 0.626(16) 1 d . . P A 2
N7' N 0.6167(5) 0.2041(4) 0.3384(4) 0.051(3) Uani 0.626(16) 1 d D . P A 2
O2' O 0.6222(5) 0.2358(3) 0.2672(2) 0.044(3) Uani 0.626(16) 1 d . . P A 2
C18' C 0.6676(6) 0.2475(5) 0.2950(4) 0.038(3) Uani 0.626(16) 1 d . . P A 2
C19' C 0.6086(11) 0.1926(7) 0.3729(5) 0.065(4) Uani 0.626(16) 1 d D . P A 2
H19' H 0.5728 0.1693 0.3768 0.078 Uiso 0.626(16) 1 calc R U P A 2
N10' N 0.818(4) 0.477(3) 0.264(3) 0.040(5) Uani 0.313(18) 1 d D . P B 2
N11' N 0.8685(13) 0.4425(11) 0.2766(6) 0.048(7) Uani 0.313(18) 1 d D . P B 2
O3' O 0.8237(12) 0.4273(9) 0.2055(7) 0.055(7) Uani 0.313(18) 1 d D . P B 2
C30' C 0.7902(10) 0.4633(9) 0.2189(7) 0.051(7) Uani 0.313(18) 1 d D . P B 2
C31' C 0.8781(13) 0.4509(10) 0.3097(7) 0.049(7) Uani 0.313(18) 1 d D . P B 2
H31' H 0.9131 0.4314 0.3249 0.059 Uiso 0.313(18) 1 calc R U P B 2
N14' N 0.4130(12) 0.4467(6) 0.2821(3) 0.036(3) Uani 0.614(14) 1 d D . P C 2
N15' N 0.3913(5) 0.4361(4) 0.3217(3) 0.037(3) Uani 0.614(14) 1 d . . P C 2
O4' O 0.3754(4) 0.5302(3) 0.2975(2) 0.039(2) Uani 0.614(14) 1 d . . P C 2
C37' C 0.4521(11) 0.5043(6) 0.1788(4) 0.073(5) Uani 0.614(14) 1 d D . P C 2
H37' H 0.4507 0.4829 0.1563 0.087 Uiso 0.614(14) 1 calc R U P C 2
C38' C 0.4232(12) 0.4827(6) 0.2105(4) 0.091(6) Uani 0.614(14) 1 d D . P C 2
H38' H 0.4040 0.4490 0.2110 0.109 Uiso 0.614(14) 1 calc R U P C 2
C40' C 0.4503(13) 0.5665(7) 0.2379(7) 0.127(8) Uani 0.614(14) 1 d D U P C 2
H40' H 0.4444 0.5910 0.2577 0.152 Uiso 0.614(14) 1 calc R U P C 2
C41' C 0.4795(10) 0.5796(7) 0.2096(5) 0.080(5) Uani 0.614(14) 1 d . U P C 2
H41' H 0.5023 0.6121 0.2124 0.097 Uiso 0.614(14) 1 calc R U P C 2
C42' C 0.4029(6) 0.4966(5) 0.2768(4) 0.038(3) Uani 0.614(14) 1 d D . P C 2
C43' C 0.4036(6) 0.3928(5) 0.3382(4) 0.032(3) Uani 0.614(14) 1 d . . P C 2
H43' H 0.3898 0.3887 0.3634 0.038 Uiso 0.614(14) 1 calc R U P C 2
N9 N 0.8124(3) 0.5430(2) 0.39795(18) 0.0547(15) Uani 1 1 d . . . . .
N12 N 0.6220(3) 0.5399(3) 0.1554(2) 0.0666(18) Uani 1 1 d . . . . .
C25 C 0.8610(4) 0.5058(4) 0.4016(3) 0.073(2) Uani 1 1 d . . . . .
H25 H 0.8856 0.4980 0.4266 0.088 Uiso 1 1 calc R U . . .
C26 C 0.8742(4) 0.4797(4) 0.3694(4) 0.087(3) Uani 1 1 d D . . . .
H26 H 0.9080 0.4532 0.3725 0.104 Uiso 1 1 calc R U . . .
C27 C 0.8403(5) 0.4899(4) 0.3312(3) 0.085(3) Uani 1 1 d D . . . .
C28 C 0.7944(5) 0.5281(4) 0.3298(3) 0.079(3) Uani 1 1 d . . . . .
H28 H 0.7701 0.5378 0.3052 0.094 Uiso 1 1 calc R U . . .
C29 C 0.7819(5) 0.5528(3) 0.3614(2) 0.067(2) Uani 1 1 d . . . . .
H29 H 0.7486 0.5797 0.3582 0.080 Uiso 1 1 calc R U . . .
C32 C 0.6469(5) 0.5467(3) 0.1924(2) 0.068(2) Uani 1 1 d . . . . .
H32 H 0.6254 0.5707 0.2078 0.082 Uiso 1 1 calc R U . . .
C33 C 0.7031(5) 0.5197(4) 0.2091(3) 0.082(3) Uani 1 1 d . . . . .
H33 H 0.7202 0.5252 0.2358 0.099 Uiso 1 1 calc R U . . .
C34 C 0.7360(5) 0.4841(4) 0.1874(4) 0.092(3) Uani 1 1 d D . . . .
C35 C 0.7090(5) 0.4791(4) 0.1490(4) 0.093(3) Uani 1 1 d . . . . .
H35 H 0.7289 0.4552 0.1329 0.111 Uiso 1 1 calc R U . . .
C36 C 0.6541(5) 0.5077(4) 0.1338(3) 0.075(2) Uani 1 1 d . . . . .
H36 H 0.6379 0.5046 0.1067 0.090 Uiso 1 1 calc R U . . .
N13 N 0.4982(3) 0.2552(2) 0.30356(18) 0.0537(15) Uani 1 1 d . . . . .
N16 N 0.4839(4) 0.5553(3) 0.17599(18) 0.0652(17) Uani 1 1 d D . . . .
C37 C 0.4719(4) 0.2631(4) 0.3364(2) 0.066(2) Uani 1 1 d . . . . .
H37 H 0.4753 0.2356 0.3549 0.079 Uiso 1 1 calc R U . . .
C38 C 0.4415(5) 0.3055(4) 0.3455(3) 0.079(3) Uani 1 1 d . . . . .
H38 H 0.4215 0.3073 0.3690 0.094 Uiso 1 1 calc R U . . .
C39 C 0.4388(4) 0.3462(4) 0.3218(3) 0.076(3) Uani 1 1 d D . . . .
C40 C 0.4650(4) 0.3417(3) 0.2875(3) 0.075(2) Uani 1 1 d . . . . .
H40 H 0.4622 0.3700 0.2698 0.090 Uiso 1 1 calc R U . . .
C41 C 0.4962(4) 0.2953(4) 0.2782(3) 0.077(3) Uani 1 1 d . . . . .
H41 H 0.5155 0.2920 0.2545 0.092 Uiso 1 1 calc R U . . .
C46 C 0.4272(5) 0.5179(4) 0.2405(3) 0.080(3) Uani 1 1 d D . . . .
S1 S 0.48753(12) 0.35756(10) 0.46084(7) 0.0719(6) Uani 1 1 d . . . . .
S2 S 0.05971(11) 0.56153(9) 0.36702(6) 0.0635(5) Uani 1 1 d . . . . .
S3 S 0.3721(2) 0.36295(13) 0.70582(10) 0.1145(11) Uani 1 1 d D . . . .
S4 S 0.9318(2) 0.2939(2) 0.4126(2) 0.212(3) Uani 1 1 d D U . . .
F1 F 0.5407(3) 0.4023(3) 0.52585(16) 0.106(2) Uani 1 1 d . . . . .
F2 F 0.4732(5) 0.4499(3) 0.4888(2) 0.148(3) Uani 1 1 d . . . . .
F3 F 0.4344(3) 0.3855(4) 0.5205(2) 0.153(4) Uani 1 1 d . . . . .
F4 F 0.1389(2) 0.4939(2) 0.40777(17) 0.0968(18) Uani 1 1 d . . . . .
F5 F 0.0499(3) 0.5147(3) 0.43229(16) 0.1031(19) Uani 1 1 d . . . . .
F6 F 0.0417(4) 0.4645(3) 0.3843(2) 0.124(2) Uani 1 1 d . . . . .
F7 F 0.2586(6) 0.3244(5) 0.6897(3) 0.214(5) Uani 1 1 d D . . . .
F8 F 0.3295(7) 0.2859(5) 0.7345(5) 0.255(7) Uani 1 1 d D . . . .
F9 F 0.2792(6) 0.3558(8) 0.7466(4) 0.303(10) Uani 1 1 d D . . . .
F10 F 0.8999(6) 0.3165(6) 0.4729(3) 0.217(6) Uani 1 1 d D . . . .
F11 F 0.9529(5) 0.3870(3) 0.4383(3) 0.181(4) Uani 1 1 d D . . . .
F12 F 0.8509(7) 0.3679(5) 0.4141(5) 0.268(7) Uani 1 1 d D . . . .
N17 N 0.6505(4) 0.2777(3) 0.55447(17) 0.0643(17) Uani 1 1 d . . . . .
N18 N 0.5015(4) 0.5173(3) 0.09931(17) 0.0656(18) Uani 1 1 d . . . . .
O5 O 0.4232(3) 0.3617(3) 0.43760(18) 0.096(2) Uani 1 1 d . . . . .
O6 O 0.5423(3) 0.3794(3) 0.4415(2) 0.109(3) Uani 1 1 d . . . . .
O7 O 0.5108(6) 0.3099(4) 0.4786(2) 0.136(3) Uani 1 1 d . . . . .
O8 O -0.0120(3) 0.5733(3) 0.3657(2) 0.095(2) Uani 1 1 d . . . . .
O9 O 0.1069(5) 0.5970(3) 0.3853(2) 0.128(3) Uani 1 1 d . . . . .
O10 O 0.0794(4) 0.5443(3) 0.3305(2) 0.105(2) Uani 1 1 d . . . . .
O11 O 0.3591(7) 0.4126(5) 0.6968(6) 0.242(7) Uani 1 1 d . U . . .
O12 O 0.4250(6) 0.3644(7) 0.7348(4) 0.228(7) Uani 1 1 d . U . . .
O13 O 0.3907(11) 0.3410(7) 0.6726(5) 0.307(10) Uani 1 1 d . U . . .
O14 O 0.9957(5) 0.2775(6) 0.4289(4) 0.223(7) Uani 1 1 d D . . . .
O15 O 0.8744(5) 0.2632(4) 0.4038(4) 0.164(4) Uani 1 1 d D . . . .
O16 O 0.9361(9) 0.3389(7) 0.3784(5) 0.241(7) Uiso 1 1 d D . . . .
C49 C 0.8063(4) 0.2514(3) 0.6007(2) 0.059(2) Uani 1 1 d . . . . .
C50 C 0.7638(5) 0.2086(4) 0.5935(2) 0.077(3) Uani 1 1 d . . . . .
C51 C 0.7811(6) 0.1815(3) 0.5600(2) 0.077(3) Uani 1 1 d . . . . .
C52 C 0.8376(5) 0.2053(3) 0.5474(2) 0.072(2) Uani 1 1 d . . . . .
C53 C 0.8568(4) 0.2507(3) 0.5740(2) 0.068(2) Uani 1 1 d . . . . .
C54 C 0.8077(6) 0.2864(4) 0.6337(2) 0.091(3) Uani 1 1 d . . . . .
H54A H 0.7615 0.3003 0.6346 0.137 Uiso 1 1 calc R U . . .
H54B H 0.8394 0.3150 0.6308 0.137 Uiso 1 1 calc R U . . .
H54C H 0.8230 0.2676 0.6580 0.137 Uiso 1 1 calc R U . . .
C55 C 0.7094(7) 0.1928(5) 0.6147(3) 0.119(4) Uani 1 1 d . . . . .
H55A H 0.7270 0.1678 0.6349 0.178 Uiso 1 1 calc R U . . .
H55B H 0.6726 0.1768 0.5967 0.178 Uiso 1 1 calc R U . . .
H55C H 0.6914 0.2232 0.6270 0.178 Uiso 1 1 calc R U . . .
C56 C 0.7456(8) 0.1319(4) 0.5426(4) 0.133(5) Uani 1 1 d . . . . .
H56A H 0.7553 0.1273 0.5157 0.200 Uiso 1 1 calc R U . . .
H56B H 0.6959 0.1347 0.5427 0.200 Uiso 1 1 calc R U . . .
H56C H 0.7631 0.1019 0.5583 0.200 Uiso 1 1 calc R U . . .
C57 C 0.8782(7) 0.1907(5) 0.5163(3) 0.126(5) Uani 1 1 d . . . . .
H57A H 0.9161 0.1681 0.5272 0.188 Uiso 1 1 calc R U . . .
H57B H 0.8967 0.2219 0.5055 0.188 Uiso 1 1 calc R U . . .
H57C H 0.8488 0.1722 0.4956 0.188 Uiso 1 1 calc R U . . .
C58 C 0.9189(5) 0.2836(4) 0.5753(3) 0.097(3) Uani 1 1 d . . . . .
H58A H 0.9087 0.3184 0.5841 0.145 Uiso 1 1 calc R U . . .
H58B H 0.9330 0.2855 0.5492 0.145 Uiso 1 1 calc R U . . .
H58C H 0.9562 0.2685 0.5936 0.145 Uiso 1 1 calc R U . . .
C59 C 0.7808(4) 0.6536(3) 0.4820(2) 0.063(2) Uani 1 1 d . . . . .
C60 C 0.8464(4) 0.6295(3) 0.4949(2) 0.0588(19) Uani 1 1 d . . . . .
C61 C 0.8842(4) 0.6299(3) 0.4643(2) 0.0558(19) Uani 1 1 d . . . . .
C62 C 0.8455(4) 0.6562(3) 0.4315(2) 0.0546(18) Uani 1 1 d . . . . .
C63 C 0.7810(4) 0.6704(3) 0.4424(3) 0.065(2) Uani 1 1 d . . . . .
C64 C 0.7233(6) 0.6624(5) 0.5049(4) 0.122(5) Uani 1 1 d . . . . .
H64A H 0.7341 0.6920 0.5225 0.184 Uiso 1 1 calc R U . . .
H64B H 0.7166 0.6315 0.5204 0.184 Uiso 1 1 calc R U . . .
H64C H 0.6812 0.6697 0.4871 0.184 Uiso 1 1 calc R U . . .
C65 C 0.8679(6) 0.6060(5) 0.5343(3) 0.098(3) Uani 1 1 d . . . . .
H65A H 0.8733 0.5685 0.5316 0.147 Uiso 1 1 calc R U . . .
H65B H 0.8327 0.6129 0.5513 0.147 Uiso 1 1 calc R U . . .
H65C H 0.9116 0.6212 0.5459 0.147 Uiso 1 1 calc R U . . .
C66 C 0.9581(4) 0.6090(4) 0.4653(3) 0.086(3) Uani 1 1 d . . . . .
H66A H 0.9890 0.6280 0.4849 0.129 Uiso 1 1 calc R U . . .
H66B H 0.9730 0.6137 0.4395 0.129 Uiso 1 1 calc R U . . .
H66C H 0.9591 0.5721 0.4719 0.129 Uiso 1 1 calc R U . . .
C67 C 0.8710(5) 0.6654(4) 0.3931(3) 0.086(3) Uani 1 1 d . . . . .
H67A H 0.8319 0.6665 0.3722 0.129 Uiso 1 1 calc R U . . .
H67B H 0.9021 0.6374 0.3879 0.129 Uiso 1 1 calc R U . . .
H67C H 0.8956 0.6985 0.3940 0.129 Uiso 1 1 calc R U . . .
C68 C 0.7265(6) 0.6972(4) 0.4183(4) 0.109(4) Uani 1 1 d . . . . .
H68A H 0.6823 0.6878 0.4265 0.164 Uiso 1 1 calc R U . . .
H68B H 0.7267 0.6875 0.3909 0.164 Uiso 1 1 calc R U . . .
H68C H 0.7334 0.7347 0.4212 0.164 Uiso 1 1 calc R U . . .
C69 C 0.2591(3) 0.4584(3) 0.3680(2) 0.0568(19) Uani 1 1 d . . . . .
C70 C 0.2913(3) 0.4937(3) 0.3962(2) 0.0520(18) Uani 1 1 d . . . . .
C71 C 0.2872(3) 0.5454(3) 0.3803(2) 0.0529(18) Uani 1 1 d . . . . .
C72 C 0.2537(3) 0.5421(3) 0.3424(2) 0.0573(19) Uani 1 1 d . . . . .
C73 C 0.2367(3) 0.4896(4) 0.3315(3) 0.067(2) Uani 1 1 d . . . . .
C74 C 0.2495(4) 0.4041(3) 0.3731(3) 0.072(2) Uani 1 1 d . . . . .
H74A H 0.2826 0.3916 0.3949 0.108 Uiso 1 1 calc R U . . .
H74B H 0.2567 0.3858 0.3492 0.108 Uiso 1 1 calc R U . . .
H74C H 0.2027 0.3977 0.3788 0.108 Uiso 1 1 calc R U . . .
C75 C 0.3188(4) 0.4791(4) 0.4375(2) 0.070(2) Uani 1 1 d . . . . .
H75A H 0.3582 0.4559 0.4374 0.105 Uiso 1 1 calc R U . . .
H75B H 0.2828 0.4615 0.4496 0.105 Uiso 1 1 calc R U . . .
H75C H 0.3332 0.5104 0.4524 0.105 Uiso 1 1 calc R U . . .
C76 C 0.3121(4) 0.5948(3) 0.4015(3) 0.067(2) Uani 1 1 d . . . . .
H76A H 0.3432 0.6132 0.3863 0.100 Uiso 1 1 calc R U . . .
H76B H 0.3365 0.5861 0.4274 0.100 Uiso 1 1 calc R U . . .
H76C H 0.2727 0.6169 0.4046 0.100 Uiso 1 1 calc R U . . .
C77 C 0.2365(5) 0.5865(4) 0.3130(3) 0.081(3) Uani 1 1 d . . . . .
H77A H 0.1931 0.6027 0.3175 0.122 Uiso 1 1 calc R U . . .
H77B H 0.2320 0.5727 0.2863 0.122 Uiso 1 1 calc R U . . .
H77C H 0.2733 0.6123 0.3165 0.122 Uiso 1 1 calc R U . . .
C78 C 0.1994(4) 0.4698(4) 0.2954(3) 0.078(3) Uani 1 1 d . . . . .
H78A H 0.1500 0.4708 0.2970 0.117 Uiso 1 1 calc R U . . .
H78B H 0.2135 0.4340 0.2914 0.117 Uiso 1 1 calc R U . . .
H78C H 0.2094 0.4913 0.2735 0.117 Uiso 1 1 calc R U . . .
C79 C 0.5493(4) 0.1320(3) 0.2449(2) 0.0556(19) Uani 1 1 d . . . . .
C80 C 0.5640(4) 0.1072(3) 0.2803(2) 0.0546(18) Uani 1 1 d . . . . .
C81 C 0.5045(4) 0.1091(3) 0.3012(3) 0.068(2) Uani 1 1 d . . . . .
C82 C 0.4545(4) 0.1379(4) 0.2804(3) 0.073(3) Uani 1 1 d . . . . .
C83 C 0.4802(4) 0.1547(3) 0.2446(3) 0.072(2) Uani 1 1 d . . . . .
C84 C 0.5917(6) 0.1374(5) 0.2142(3) 0.102(4) Uani 1 1 d . . . . .
H84A H 0.6285 0.1115 0.2178 0.154 Uiso 1 1 calc R U . . .
H84B H 0.6118 0.1722 0.2152 0.154 Uiso 1 1 calc R U . . .
H84C H 0.5637 0.1321 0.1888 0.154 Uiso 1 1 calc R U . . .
C85 C 0.6311(5) 0.0776(4) 0.2951(3) 0.092(3) Uani 1 1 d . . . . .
H85A H 0.6321 0.0449 0.2808 0.138 Uiso 1 1 calc R U . . .
H85B H 0.6329 0.0705 0.3231 0.138 Uiso 1 1 calc R U . . .
H85C H 0.6707 0.0988 0.2907 0.138 Uiso 1 1 calc R U . . .
C86 C 0.5002(6) 0.0844(4) 0.3397(3) 0.108(4) Uani 1 1 d . . . . .
H86A H 0.4801 0.1088 0.3567 0.162 Uiso 1 1 calc R U . . .
H86B H 0.5464 0.0746 0.3519 0.162 Uiso 1 1 calc R U . . .
H86C H 0.4713 0.0534 0.3359 0.162 Uiso 1 1 calc R U . . .
C87 C 0.3870(5) 0.1474(5) 0.2902(4) 0.118(5) Uani 1 1 d . . . . .
H87A H 0.3592 0.1160 0.2856 0.177 Uiso 1 1 calc R U . . .
H87B H 0.3655 0.1756 0.2740 0.177 Uiso 1 1 calc R U . . .
H87C H 0.3903 0.1571 0.3179 0.177 Uiso 1 1 calc R U . . .
C88 C 0.4412(7) 0.1841(5) 0.2112(4) 0.139(6) Uani 1 1 d . U . . .
H88A H 0.4044 0.1622 0.1980 0.208 Uiso 1 1 calc R U . . .
H88B H 0.4724 0.1939 0.1926 0.208 Uiso 1 1 calc R U . . .
H88C H 0.4213 0.2153 0.2212 0.208 Uiso 1 1 calc R U . . .
C89 C 0.9595(5) 0.3474(4) 0.2049(3) 0.077(3) Uani 1 1 d . . . . .
C90 C 0.9717(5) 0.3992(4) 0.1984(3) 0.075(2) Uani 1 1 d . . . . .
C91 C 1.0025(4) 0.4234(3) 0.2348(2) 0.0532(18) Uani 1 1 d . . . . .
C92 C 1.0137(4) 0.3811(4) 0.2628(3) 0.069(2) Uani 1 1 d . . . . .
C93 C 0.9869(5) 0.3355(4) 0.2453(3) 0.078(3) Uani 1 1 d . . . . .
C94 C 0.9316(10) 0.3075(5) 0.1747(4) 0.163(7) Uani 1 1 d . . . . .
H94A H 0.8904 0.3212 0.1589 0.244 Uiso 1 1 calc R U . . .
H94B H 0.9199 0.2758 0.1880 0.244 Uiso 1 1 calc R U . . .
H94C H 0.9665 0.2997 0.1578 0.244 Uiso 1 1 calc R U . . .
C95 C 0.9536(5) 0.4291(4) 0.1614(2) 0.082(3) Uani 1 1 d . . . . .
H95A H 0.9840 0.4591 0.1614 0.123 Uiso 1 1 calc R U . . .
H95B H 0.9058 0.4409 0.1596 0.123 Uiso 1 1 calc R U . . .
H95C H 0.9588 0.4069 0.1390 0.123 Uiso 1 1 calc R U . . .
C96 C 1.0229(4) 0.4755(4) 0.2407(3) 0.073(2) Uani 1 1 d . . . . .
H96A H 1.0697 0.4798 0.2344 0.109 Uiso 1 1 calc R U . . .
H96B H 1.0216 0.4850 0.2680 0.109 Uiso 1 1 calc R U . . .
H96C H 0.9916 0.4979 0.2236 0.109 Uiso 1 1 calc R U . . .
C97 C 1.0456(4) 0.3878(4) 0.3044(3) 0.082(3) Uani 1 1 d . . . . .
H97A H 1.0132 0.3764 0.3219 0.123 Uiso 1 1 calc R U . . .
H97B H 1.0569 0.4244 0.3093 0.123 Uiso 1 1 calc R U . . .
H97C H 1.0876 0.3670 0.3092 0.123 Uiso 1 1 calc R U . . .
C98 C 0.9851(6) 0.2818(5) 0.2637(4) 0.111(4) Uani 1 1 d . . . . .
H98A H 1.0320 0.2685 0.2697 0.167 Uiso 1 1 calc R U . . .
H98B H 0.9580 0.2584 0.2454 0.167 Uiso 1 1 calc R U . . .
H98C H 0.9641 0.2842 0.2879 0.167 Uiso 1 1 calc R U . . .
C99 C 0.5239(3) 0.62927(18) 0.07848(13) 0.074(3) Uani 0.534(9) 1 d G . P C 1
C100 C 0.4664(3) 0.6404(2) 0.09691(15) 0.064(5) Uani 0.534(9) 1 d G . P C 1
C101 C 0.4896(4) 0.6602(2) 0.13409(15) 0.073(5) Uani 0.534(9) 1 d G . P C 1
C102 C 0.5614(3) 0.66139(18) 0.13862(13) 0.064(2) Uani 0.534(9) 1 d G . P C 1
C103 C 0.5826(3) 0.64225(16) 0.10426(13) 0.071(6) Uani 0.534(9) 1 d G . P C 1
C104 C 0.5229(4) 0.6075(3) 0.03849(18) 0.070(7) Uani 0.534(9) 1 d G . P C 1
H10A H 0.5108 0.6348 0.0191 0.104 Uiso 0.534(9) 1 calc R U P C 1
H10B H 0.4888 0.5797 0.0345 0.104 Uiso 0.534(9) 1 calc R U P C 1
H10C H 0.5683 0.5937 0.0356 0.104 Uiso 0.534(9) 1 calc R U P C 1
C105 C 0.3935(4) 0.6325(4) 0.0800(2) 0.101(8) Uani 0.534(9) 1 d G . P C 1
H10D H 0.3685 0.6163 0.0995 0.151 Uiso 0.534(9) 1 calc R U P C 1
H10E H 0.3914 0.6099 0.0570 0.151 Uiso 0.534(9) 1 calc R U P C 1
H10F H 0.3726 0.6660 0.0722 0.151 Uiso 0.534(9) 1 calc R U P C 1
C106 C 0.4456(5) 0.6771(4) 0.1636(2) 0.121(9) Uani 0.534(9) 1 d G . P C 1
H10G H 0.4055 0.6544 0.1624 0.181 Uiso 0.534(9) 1 calc R U P C 1
H10H H 0.4304 0.7128 0.1581 0.181 Uiso 0.534(9) 1 calc R U P C 1
H10I H 0.4719 0.6753 0.1898 0.181 Uiso 0.534(9) 1 calc R U P C 1
C107 C 0.6071(5) 0.6797(3) 0.1738(2) 0.084(6) Uani 0.534(9) 1 d G . P C 1
H10J H 0.6216 0.7154 0.1696 0.126 Uiso 0.534(9) 1 calc R U P C 1
H10K H 0.6477 0.6573 0.1784 0.126 Uiso 0.534(9) 1 calc R U P C 1
H10L H 0.5823 0.6786 0.1966 0.126 Uiso 0.534(9) 1 calc R U P C 1
C108 C 0.6549(3) 0.6367(3) 0.0965(2) 0.083(6) Uani 0.534(9) 1 d G . P C 1
H10M H 0.6555 0.6228 0.0701 0.125 Uiso 0.534(9) 1 calc R U P C 1
H10N H 0.6794 0.6130 0.1157 0.125 Uiso 0.534(9) 1 calc R U P C 1
H10O H 0.6774 0.6706 0.0985 0.125 Uiso 0.534(9) 1 calc R U P C 1
C109 C 0.5365(3) 0.63010(18) 0.07506(13) 0.074(3) Uani 0.466(9) 1 d G . P C 2
C110 C 0.5014(3) 0.65573(18) 0.10216(13) 0.066(6) Uani 0.466(9) 1 d G . P C 2
C111 C 0.5494(3) 0.66953(18) 0.13427(13) 0.064(2) Uani 0.466(9) 1 d G . P C 2
C112 C 0.6141(3) 0.6524(2) 0.12702(16) 0.055(4) Uani 0.466(9) 1 d G . P C 2
C113 C 0.6061(3) 0.6281(2) 0.09044(16) 0.067(7) Uani 0.466(9) 1 d G . P C 2
C114 C 0.5053(4) 0.6088(3) 0.03667(19) 0.069(8) Uani 0.466(9) 1 d G . P C 2
H11A H 0.5118 0.6334 0.0159 0.104 Uiso 0.466(9) 1 calc R U P C 2
H11B H 0.4561 0.6030 0.0370 0.104 Uiso 0.466(9) 1 calc R U P C 2
H11C H 0.5275 0.5758 0.0318 0.104 Uiso 0.466(9) 1 calc R U P C 2
C115 C 0.4263(4) 0.6664(3) 0.09760(19) 0.127(11) Uani 0.466(9) 1 d G . P C 2
H11D H 0.4174 0.6955 0.1144 0.191 Uiso 0.466(9) 1 calc R U P C 2
H11E H 0.4020 0.6357 0.1051 0.191 Uiso 0.466(9) 1 calc R U P C 2
H11F H 0.4101 0.6751 0.0703 0.191 Uiso 0.466(9) 1 calc R U P C 2
C116 C 0.5342(5) 0.6975(3) 0.16985(19) 0.110(9) Uani 0.466(9) 1 d G U P C 2
H11G H 0.5150 0.6732 0.1873 0.165 Uiso 0.466(9) 1 calc R U P C 2
H11H H 0.5009 0.7251 0.1623 0.165 Uiso 0.466(9) 1 calc R U P C 2
H11I H 0.5766 0.7125 0.1834 0.165 Uiso 0.466(9) 1 calc R U P C 2
C117 C 0.6798(4) 0.6590(3) 0.1536(2) 0.094(8) Uani 0.466(9) 1 d G . P C 2
H11J H 0.7041 0.6895 0.1455 0.141 Uiso 0.466(9) 1 calc R U P C 2
H11K H 0.7084 0.6282 0.1522 0.141 Uiso 0.466(9) 1 calc R U P C 2
H11L H 0.6701 0.6637 0.1805 0.141 Uiso 0.466(9) 1 calc R U P C 2
C118 C 0.6619(4) 0.6042(4) 0.0712(2) 0.082(6) Uani 0.466(9) 1 d G . P C 2
H11M H 0.6846 0.5771 0.0882 0.123 Uiso 0.466(9) 1 calc R U P C 2
H11N H 0.6955 0.6308 0.0667 0.123 Uiso 0.466(9) 1 calc R U P C 2
H11O H 0.6424 0.5889 0.0462 0.123 Uiso 0.466(9) 1 calc R U P C 2
C119 C 0.5991(5) 0.2801(4) 0.5633(2) 0.069(2) Uani 1 1 d . . . . .
C120 C 0.5313(5) 0.2835(5) 0.5739(3) 0.098(3) Uani 1 1 d . . . . .
H12A H 0.5042 0.3082 0.5567 0.147 Uiso 1 1 calc R U . . .
H12B H 0.5339 0.2952 0.6011 0.147 Uiso 1 1 calc R U . . .
H12C H 0.5094 0.2494 0.5713 0.147 Uiso 1 1 calc R U . . .
C121 C 0.4874(5) 0.4829(4) 0.0803(2) 0.071(2) Uani 1 1 d . . . . .
C122 C 0.4667(7) 0.4360(5) 0.0569(3) 0.109(4) Uani 1 1 d . . . . .
H12D H 0.5015 0.4282 0.0399 0.164 Uiso 1 1 calc R U . . .
H12E H 0.4225 0.4422 0.0408 0.164 Uiso 1 1 calc R U . . .
H12F H 0.4626 0.4068 0.0745 0.164 Uiso 1 1 calc R U . . .
C123 C 0.4840(4) 0.3982(4) 0.5011(2) 0.065(2) Uani 1 1 d . . . . .
C124 C 0.0741(3) 0.5076(3) 0.3988(2) 0.0533(18) Uani 1 1 d . . . . .
C125 C 0.3077(3) 0.3362(3) 0.72112(17) 0.0395(14) Uani 1 1 d D . . . .
C126 C 0.9064(8) 0.3458(5) 0.4385(5) 0.172(8) Uani 1 1 d D . . . .
C131 C 0.4275(12) 0.2000(13) 0.4325(6) 0.223(13) Uani 1 1 d . . . . .
C132 C 0.3968(13) 0.2316(15) 0.4682(13) 0.41(3) Uani 1 1 d . . . . .
H13A H 0.4324 0.2544 0.4814 0.614 Uiso 1 1 calc R U . . .
H13B H 0.3571 0.2523 0.4572 0.614 Uiso 1 1 calc R U . . .
H13C H 0.3827 0.2067 0.4870 0.614 Uiso 1 1 calc R U . . .
N19 N 0.4397(9) 0.1745(7) 0.4065(5) 0.184(6) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 N17 2.130(8) . ?
Rh1 N5 2.137(5) . ?
Rh1 C51 2.143(9) . ?
Rh1 C49 2.152(7) . ?
Rh1 N1 2.164(6) . ?
Rh1 C50 2.168(8) . ?
Rh1 C52 2.179(8) . ?
Rh1 C53 2.216(8) . ?
Rh2 N3 2.053(7) . ?
Rh2 N9 2.112(6) . ?
Rh2 C61 2.123(7) . ?
Rh2 C60 2.140(7) . ?
Rh2 C59 2.141(7) . ?
Rh2 O1 2.142(6) . ?
Rh2 C62 2.173(7) . ?
Rh2 C63 2.180(8) . ?
Rh3 N15' 2.054(10) . ?
Rh3 O4' 2.077(9) . ?
Rh3 C70 2.121(7) . ?
Rh3 N4 2.123(6) . ?
Rh3 N15 2.13(3) . ?
Rh3 C73 2.140(7) . ?
Rh3 C71 2.141(7) . ?
Rh3 C72 2.145(7) . ?
Rh3 C69 2.168(7) . ?
Rh3 O4 2.20(3) . ?
Rh4 N7 1.986(18) . ?
Rh4 N7' 2.025(12) . ?
Rh4 N13 2.092(6) . ?
Rh4 C80 2.105(7) . ?
Rh4 C83 2.108(7) . ?
Rh4 C79 2.147(7) . ?
Rh4 C81 2.176(8) . ?
Rh4 C82 2.177(8) . ?
Rh4 O2 2.222(14) . ?
Rh4 O2' 2.237(10) . ?
Rh5 N11' 1.95(3) . ?
Rh5 N11 2.082(12) . ?
Rh5 N8 2.103(6) . ?
Rh5 C91 2.132(7) . ?
Rh5 C89 2.139(8) . ?
Rh5 C93 2.142(8) . ?
Rh5 C92 2.147(9) . ?
Rh5 O3' 2.16(2) . ?
Rh5 O3 2.165(11) . ?
Rh5 C90 2.172(8) . ?
Rh6 Rh6' 0.519(3) . ?
Rh6 N16 1.978(8) . ?
Rh6 N18 2.030(8) . ?
Rh6 C101 2.132(7) . ?
Rh6 C100 2.141(7) . ?
Rh6 C110 2.157(6) . ?
Rh6 C102 2.160(6) . ?
Rh6 C99 2.174(5) . ?
Rh6 C103 2.185(6) . ?
Rh6 N12 2.259(8) . ?
Rh6 C111 2.295(6) . ?
Rh6 C109 2.322(5) . ?
Rh6' C103 1.833(6) . ?
Rh6' N12 1.995(8) . ?
Rh6' C102 2.025(6) . ?
Rh6' C99 2.028(6) . ?
Rh6' C113 2.105(7) . ?
Rh6' C109 2.118(6) . ?
Rh6' N18 2.143(8) . ?
Rh6' C112 2.157(7) . ?
Rh6' C110 2.178(6) . ?
Rh6' C111 2.202(6) . ?
Rh6' C101 2.306(8) . ?
N1 C5 1.301(9) . ?
N1 C1 1.343(8) . ?
N2 C6 1.296(8) . ?
N2 N3 1.423(8) . ?
N3 C7 1.209(9) . ?
N4 C12 1.322(9) . ?
N4 C8 1.348(10) . ?
O1 C6 1.261(9) . ?
C1 C2 1.357(10) . ?
C2 C3 1.349(10) . ?
C3 C4 1.356(11) . ?
C3 C6 1.551(11) . ?
C4 C5 1.360(11) . ?
C7 C10 1.565(12) . ?
C8 C9 1.348(10) . ?
C9 C10 1.400(11) . ?
C10 C11 1.322(11) . ?
C11 C12 1.403(10) . ?
N5 C17 1.337(10) . ?
N5 C13 1.345(9) . ?
N8 C20 1.354(10) . ?
N8 C24 1.381(9) . ?
C13 C14 1.327(9) . ?
C14 C15 1.414(12) . ?
C15 C16 1.343(12) . ?
C15 C18 1.48(2) . ?
C15 C19' 1.49(2) . ?
C16 C17 1.367(11) . ?
C20 C21 1.357(12) . ?
C21 C22 1.325(14) . ?
C22 C23 1.417(13) . ?
C22 C19 1.482(16) . ?
C22 C18' 1.530(18) . ?
C23 C24 1.377(10) . ?
N6 C18 1.36(2) . ?
N6 N7 1.40(3) . ?
N7 C19 1.30(2) . ?
O2 C18 1.29(3) . ?
N10 N11 1.34(4) . ?
N10 C30 1.39(3) . ?
N11 C31 1.219(19) . ?
O3 C30 1.297(14) . ?
C30 C27 1.529(18) . ?
C31 C34 1.59(2) . ?
N14 N15 1.36(3) . ?
N14 C42 1.361(18) . ?
N15 C43 1.19(2) . ?
O4 C42 1.16(2) . ?
C42 C39 1.519(16) . ?
C43 C46 1.54(4) . ?
C44 N16 1.28(2) . ?
C44 C45 1.408(16) . ?
C45 C46 1.41(3) . ?
C47 C48 1.366(17) . ?
C47 C46 1.433(17) . ?
C48 N16 1.314(17) . ?
N6' C18' 1.32(2) . ?
N6' N7' 1.43(2) . ?
N7' C19' 1.256(19) . ?
O2' C18' 1.256(14) . ?
N10' N11' 1.37(3) . ?
N10' C30' 1.62(10) . ?
N10' C31' 1.97(8) . ?
N11' C31' 1.16(2) . ?
O3' C30' 1.26(3) . ?
C30' C34 1.515(18) . ?
C31' C27 1.504(17) . ?
N14' C42' 1.313(15) . ?
N14' N15' 1.511(16) . ?
N15' C43' 1.264(19) . ?
O4' C42' 1.290(16) . ?
C37' C38' 1.415(15) . ?
C37' N16 1.468(17) . ?
C38' C46 1.371(14) . ?
C40' C41' 1.25(2) . ?
C40' C46 1.344(16) . ?
C41' N16 1.330(17) . ?
C42' C46 1.502(13) . ?
C43' C39 1.534(16) . ?
N9 C29 1.345(10) . ?
N9 C25 1.348(11) . ?
N12 C32 1.318(10) . ?
N12 C36 1.333(11) . ?
C25 C26 1.356(13) . ?
C26 C27 1.420(15) . ?
C27 C28 1.333(14) . ?
C28 C29 1.317(11) . ?
C32 C33 1.367(12) . ?
C33 C34 1.397(16) . ?
C34 C35 1.364(15) . ?
C35 C36 1.356(13) . ?
N13 C37 1.325(9) . ?
N13 C41 1.352(11) . ?
C37 C38 1.306(12) . ?
C38 C39 1.328(14) . ?
C39 C40 1.358(13) . ?
C40 C41 1.404(12) . ?
S1 O5 1.407(7) . ?
S1 O7 1.424(9) . ?
S1 O6 1.455(7) . ?
S1 C123 1.751(9) . ?
S2 O9 1.394(8) . ?
S2 O8 1.437(7) . ?
S2 O10 1.439(7) . ?
S2 C124 1.774(8) . ?
S3 O11 1.335(11) . ?
S3 O12 1.342(11) . ?
S3 O13 1.371(14) . ?
S3 C125 1.594(7) . ?
S4 O14 1.375(10) . ?
S4 O15 1.380(9) . ?
S4 O16 1.666(13) . ?
S4 C126 1.721(13) . ?
F1 C123 1.314(9) . ?
F2 C123 1.408(12) . ?
F3 C123 1.295(10) . ?
F4 C124 1.317(8) . ?
F5 C124 1.320(9) . ?
F6 C124 1.347(10) . ?
F7 C125 1.385(10) . ?
F8 C125 1.427(11) . ?
F9 C125 1.215(12) . ?
F10 C126 1.430(16) . ?
F11 C126 1.404(16) . ?
F12 C126 1.406(18) . ?
N17 C119 1.095(9) . ?
N18 C121 1.118(10) . ?
C49 C50 1.389(12) . ?
C49 C53 1.444(12) . ?
C49 C54 1.451(11) . ?
C50 C51 1.432(13) . ?
C50 C55 1.433(14) . ?
C51 C52 1.390(13) . ?
C51 C56 1.543(14) . ?
C52 C57 1.468(13) . ?
C52 C53 1.506(12) . ?
C53 C58 1.484(13) . ?
C59 C63 1.436(12) . ?
C59 C60 1.448(11) . ?
C59 C64 1.481(12) . ?
C60 C61 1.370(10) . ?
C60 C65 1.499(12) . ?
C61 C62 1.447(11) . ?
C61 C66 1.545(11) . ?
C62 C63 1.420(11) . ?
C62 C67 1.497(12) . ?
C63 C68 1.441(12) . ?
C69 C70 1.418(10) . ?
C69 C74 1.428(12) . ?
C69 C73 1.511(12) . ?
C70 C71 1.440(11) . ?
C70 C75 1.503(10) . ?
C71 C72 1.386(10) . ?
C71 C76 1.521(10) . ?
C72 C73 1.436(11) . ?
C72 C77 1.537(12) . ?
C73 C78 1.451(11) . ?
C79 C80 1.375(11) . ?
C79 C84 1.440(12) . ?
C79 C83 1.478(11) . ?
C80 C81 1.454(11) . ?
C80 C85 1.551(11) . ?
C81 C82 1.358(13) . ?
C81 C86 1.489(14) . ?
C82 C87 1.434(12) . ?
C82 C83 1.462(13) . ?
C83 C88 1.501(13) . ?
C89 C90 1.382(13) . ?
C89 C93 1.460(13) . ?
C89 C94 1.515(16) . ?
C90 C91 1.458(12) . ?
C90 C95 1.494(12) . ?
C91 C96 1.412(12) . ?
C91 C92 1.455(11) . ?
C92 C93 1.394(13) . ?
C92 C97 1.497(13) . ?
C93 C98 1.528(14) . ?
C99 C103 1.399(3) . ?
C99 C100 1.400(3) . ?
C99 C104 1.488(3) . ?
C100 C101 1.399(3) . ?
C100 C105 1.488(3) . ?
C101 C102 1.400(3) . ?
C101 C106 1.488(3) . ?
C102 C103 1.399(3) . ?
C102 C107 1.488(3) . ?
C103 C108 1.488(3) . ?
C109 C113 1.401(3) . ?
C109 C110 1.401(3) . ?
C109 C114 1.489(3) . ?
C110 C111 1.401(3) . ?
C110 C115 1.489(3) . ?
C111 C112 1.401(3) . ?
C111 C116 1.489(3) . ?
C112 C113 1.401(3) . ?
C112 C117 1.489(3) . ?
C113 C118 1.489(3) . ?
C119 C120 1.432(13) . ?
C121 C122 1.480(14) . ?
C131 N19 1.17(2) . ?
C131 C132 1.66(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N17 Rh1 N5 89.0(2) . . ?
N17 Rh1 C51 112.8(4) . . ?
N5 Rh1 C51 95.6(3) . . ?
N17 Rh1 C49 102.0(3) . . ?
N5 Rh1 C49 160.0(3) . . ?
C51 Rh1 C49 64.8(3) . . ?
N17 Rh1 N1 85.5(2) . . ?
N5 Rh1 N1 85.0(2) . . ?
C51 Rh1 N1 161.7(3) . . ?
C49 Rh1 N1 112.2(3) . . ?
N17 Rh1 C50 89.5(3) . . ?
N5 Rh1 C50 127.5(3) . . ?
C51 Rh1 C50 38.8(3) . . ?
C49 Rh1 C50 37.5(3) . . ?
N1 Rh1 C50 147.0(3) . . ?
N17 Rh1 C52 150.1(3) . . ?
N5 Rh1 C52 96.7(3) . . ?
C51 Rh1 C52 37.5(4) . . ?
C49 Rh1 C52 65.6(3) . . ?
N1 Rh1 C52 124.2(3) . . ?
C50 Rh1 C52 63.8(4) . . ?
N17 Rh1 C53 139.8(3) . . ?
N5 Rh1 C53 130.9(3) . . ?
C51 Rh1 C53 64.7(4) . . ?
C49 Rh1 C53 38.6(3) . . ?
N1 Rh1 C53 101.2(3) . . ?
C50 Rh1 C53 63.4(4) . . ?
C52 Rh1 C53 40.1(3) . . ?
N3 Rh2 N9 84.0(2) . . ?
N3 Rh2 C61 169.8(3) . . ?
N9 Rh2 C61 105.7(3) . . ?
N3 Rh2 C60 133.9(3) . . ?
N9 Rh2 C60 140.7(3) . . ?
C61 Rh2 C60 37.5(3) . . ?
N3 Rh2 C59 105.0(3) . . ?
N9 Rh2 C59 158.4(3) . . ?
C61 Rh2 C59 64.8(3) . . ?
C60 Rh2 C59 39.6(3) . . ?
N3 Rh2 O1 76.2(2) . . ?
N9 Rh2 O1 84.9(2) . . ?
C61 Rh2 O1 107.4(3) . . ?
C60 Rh2 O1 93.9(3) . . ?
C59 Rh2 O1 116.1(3) . . ?
N3 Rh2 C62 138.1(3) . . ?
N9 Rh2 C62 95.8(3) . . ?
C61 Rh2 C62 39.4(3) . . ?
C60 Rh2 C62 64.2(3) . . ?
C59 Rh2 C62 64.3(3) . . ?
O1 Rh2 C62 145.6(3) . . ?
N3 Rh2 C63 107.4(3) . . ?
N9 Rh2 C63 120.0(3) . . ?
C61 Rh2 C63 65.2(3) . . ?
C60 Rh2 C63 65.3(3) . . ?
C59 Rh2 C63 38.8(3) . . ?
O1 Rh2 C63 154.9(3) . . ?
C62 Rh2 C63 38.1(3) . . ?
N15' Rh3 O4' 77.2(4) . . ?
N15' Rh3 C70 127.8(4) . . ?
O4' Rh3 C70 154.2(3) . . ?
N15' Rh3 N4 87.3(3) . . ?
O4' Rh3 N4 83.4(3) . . ?
C70 Rh3 N4 102.0(2) . . ?
C70 Rh3 N15 166.7(9) . . ?
N4 Rh3 N15 91.0(9) . . ?
N15' Rh3 C73 108.1(3) . . ?
O4' Rh3 C73 102.2(3) . . ?
C70 Rh3 C73 66.8(3) . . ?
N4 Rh3 C73 164.4(3) . . ?
N15 Rh3 C73 101.0(9) . . ?
N15' Rh3 C71 166.9(4) . . ?
O4' Rh3 C71 115.0(3) . . ?
C70 Rh3 C71 39.5(3) . . ?
N4 Rh3 C71 98.3(2) . . ?
N15 Rh3 C71 141.9(7) . . ?
C73 Rh3 C71 66.0(3) . . ?
N15' Rh3 C72 142.9(3) . . ?
O4' Rh3 C72 91.9(3) . . ?
C70 Rh3 C72 64.5(3) . . ?
N4 Rh3 C72 127.0(3) . . ?
N15 Rh3 C72 109.7(8) . . ?
C73 Rh3 C72 39.1(3) . . ?
C71 Rh3 C72 37.7(3) . . ?
N15' Rh3 C69 102.0(4) . . ?
O4' Rh3 C69 141.9(3) . . ?
C70 Rh3 C69 38.6(3) . . ?
N4 Rh3 C69 134.7(3) . . ?
N15 Rh3 C69 128.4(9) . . ?
C73 Rh3 C69 41.1(3) . . ?
C71 Rh3 C69 65.7(3) . . ?
C72 Rh3 C69 65.5(3) . . ?
C70 Rh3 O4 105.3(6) . . ?
N4 Rh3 O4 85.4(5) . . ?
N15 Rh3 O4 72.6(9) . . ?
C73 Rh3 O4 107.6(6) . . ?
C71 Rh3 O4 144.7(6) . . ?
C72 Rh3 O4 146.7(6) . . ?
C69 Rh3 O4 86.7(6) . . ?
N7 Rh4 N13 86.0(4) . . ?
N7' Rh4 N13 85.8(3) . . ?
N7 Rh4 C80 111.4(4) . . ?
N7' Rh4 C80 105.5(3) . . ?
N13 Rh4 C80 162.6(3) . . ?
N7 Rh4 C83 135.4(5) . . ?
N7' Rh4 C83 171.0(4) . . ?
N13 Rh4 C83 103.0(3) . . ?
C80 Rh4 C83 65.5(3) . . ?
N7 Rh4 C79 108.0(4) . . ?
N7' Rh4 C79 131.7(3) . . ?
N13 Rh4 C79 139.1(3) . . ?
C80 Rh4 C79 37.7(3) . . ?
C83 Rh4 C79 40.6(3) . . ?
N7 Rh4 C81 142.8(5) . . ?
N7' Rh4 C81 109.5(4) . . ?
N13 Rh4 C81 124.4(3) . . ?
C80 Rh4 C81 39.7(3) . . ?
C83 Rh4 C81 64.1(3) . . ?
C79 Rh4 C81 64.7(3) . . ?
N7 Rh4 C82 174.4(4) . . ?
N7' Rh4 C82 138.1(4) . . ?
N13 Rh4 C82 98.0(3) . . ?
C80 Rh4 C82 64.8(3) . . ?
C83 Rh4 C82 39.9(4) . . ?
C79 Rh4 C82 66.4(3) . . ?
C81 Rh4 C82 36.4(3) . . ?
N7 Rh4 O2 75.8(5) . . ?
N13 Rh4 O2 80.7(5) . . ?
C80 Rh4 O2 102.3(5) . . ?
C83 Rh4 O2 148.4(5) . . ?
C79 Rh4 O2 139.4(5) . . ?
C81 Rh4 O2 87.6(5) . . ?
C82 Rh4 O2 108.7(5) . . ?
N7' Rh4 O2' 75.2(4) . . ?
N13 Rh4 O2' 85.1(3) . . ?
C80 Rh4 O2' 110.3(3) . . ?
C83 Rh4 O2' 107.0(4) . . ?
C79 Rh4 O2' 89.6(3) . . ?
C81 Rh4 O2' 149.9(3) . . ?
C82 Rh4 O2' 146.6(4) . . ?
N11' Rh5 N8 86.4(6) . . ?
N11 Rh5 N8 84.4(3) . . ?
N11' Rh5 C91 103.5(6) . . ?
N11 Rh5 C91 110.6(3) . . ?
N8 Rh5 C91 164.9(3) . . ?
N11' Rh5 C89 168.6(6) . . ?
N11 Rh5 C89 127.9(4) . . ?
N8 Rh5 C89 104.9(3) . . ?
C91 Rh5 C89 65.9(3) . . ?
N11' Rh5 C93 141.3(8) . . ?
N11 Rh5 C93 167.7(4) . . ?
N8 Rh5 C93 99.2(3) . . ?
C91 Rh5 C93 65.9(3) . . ?
C89 Rh5 C93 39.9(4) . . ?
N11' Rh5 C92 109.9(7) . . ?
N11 Rh5 C92 145.4(4) . . ?
N8 Rh5 C92 126.3(3) . . ?
C91 Rh5 C92 39.8(3) . . ?
C89 Rh5 C92 65.1(4) . . ?
C93 Rh5 C92 37.9(4) . . ?
N11' Rh5 O3' 75.6(10) . . ?
N8 Rh5 O3' 82.8(6) . . ?
C91 Rh5 O3' 110.5(6) . . ?
C89 Rh5 O3' 103.5(7) . . ?
C93 Rh5 O3' 142.9(7) . . ?
C92 Rh5 O3' 150.0(6) . . ?
N11 Rh5 O3 76.7(3) . . ?
N8 Rh5 O3 84.6(3) . . ?
C91 Rh5 O3 99.0(3) . . ?
C89 Rh5 O3 153.8(4) . . ?
C93 Rh5 O3 115.2(4) . . ?
C92 Rh5 O3 89.5(3) . . ?
N11' Rh5 C90 131.5(7) . . ?
N11 Rh5 C90 105.1(3) . . ?
N8 Rh5 C90 137.8(3) . . ?
C91 Rh5 C90 39.6(3) . . ?
C89 Rh5 C90 37.4(3) . . ?
C93 Rh5 C90 64.4(3) . . ?
C92 Rh5 C90 64.7(3) . . ?
O3' Rh5 C90 89.2(7) . . ?
O3 Rh5 C90 137.5(4) . . ?
Rh6' Rh6 N16 138.8(8) . . ?
Rh6' Rh6 N18 95.5(8) . . ?
N16 Rh6 N18 92.1(3) . . ?
Rh6' Rh6 C101 103.1(8) . . ?
N16 Rh6 C101 97.0(3) . . ?
N18 Rh6 C101 139.0(3) . . ?
Rh6' Rh6 C100 102.3(8) . . ?
N16 Rh6 C100 115.5(3) . . ?
N18 Rh6 C100 102.4(3) . . ?
C101 Rh6 C100 38.23(13) . . ?
Rh6' Rh6 C110 85.4(8) . . ?
N16 Rh6 C110 125.9(3) . . ?
N18 Rh6 C110 117.3(3) . . ?
Rh6' Rh6 C102 68.2(8) . . ?
N16 Rh6 C102 113.8(3) . . ?
N18 Rh6 C102 153.8(3) . . ?
C101 Rh6 C102 38.05(13) . . ?
C100 Rh6 C102 63.54(19) . . ?
Rh6' Rh6 C99 67.0(7) . . ?
N16 Rh6 C99 153.1(3) . . ?
N18 Rh6 C99 92.1(3) . . ?
C101 Rh6 C99 63.45(19) . . ?
C100 Rh6 C99 37.85(11) . . ?
C102 Rh6 C99 63.00(18) . . ?
Rh6' Rh6 C103 42.0(7) . . ?
N16 Rh6 C103 150.8(3) . . ?
N18 Rh6 C103 117.0(3) . . ?
C101 Rh6 C103 63.25(19) . . ?
C100 Rh6 C103 63.12(18) . . ?
C102 Rh6 C103 37.57(11) . . ?
C99 Rh6 C103 37.45(11) . . ?
Rh6' Rh6 N12 53.5(7) . . ?
N16 Rh6 N12 87.0(3) . . ?
N18 Rh6 N12 85.2(3) . . ?
C101 Rh6 N12 134.9(3) . . ?
C100 Rh6 N12 155.5(3) . . ?
C110 Rh6 N12 136.0(3) . . ?
C102 Rh6 N12 99.7(3) . . ?
C99 Rh6 N12 119.8(3) . . ?
C103 Rh6 N12 92.6(3) . . ?
Rh6' Rh6 C111 73.2(8) . . ?
N16 Rh6 C111 114.4(3) . . ?
N18 Rh6 C111 150.6(3) . . ?
C110 Rh6 C111 36.51(11) . . ?
N12 Rh6 C111 107.6(3) . . ?
Rh6' Rh6 C109 60.8(7) . . ?
N16 Rh6 C109 159.4(3) . . ?
N18 Rh6 C109 91.9(3) . . ?
C110 Rh6 C109 36.21(10) . . ?
N12 Rh6 C109 113.5(3) . . ?
C111 Rh6 C109 58.80(16) . . ?
Rh6 Rh6' C103 127.1(9) . . ?
Rh6 Rh6' N12 114.4(8) . . ?
C103 Rh6' N12 114.2(4) . . ?
Rh6 Rh6' C102 98.0(8) . . ?
C103 Rh6' C102 42.16(15) . . ?
N12 Rh6' C102 114.3(3) . . ?
Rh6 Rh6' C99 99.3(8) . . ?
C103 Rh6' C99 42.12(14) . . ?
N12 Rh6' C99 144.8(4) . . ?
C102 Rh6' C99 67.9(2) . . ?
Rh6 Rh6' C113 143.8(9) . . ?
N12 Rh6' C113 101.7(3) . . ?
Rh6 Rh6' C109 106.9(8) . . ?
N12 Rh6' C109 137.3(4) . . ?
C113 Rh6' C109 38.74(12) . . ?
Rh6 Rh6' N18 70.5(8) . . ?
C103 Rh6' N18 129.2(3) . . ?
N12 Rh6' N18 89.3(3) . . ?
C102 Rh6' N18 156.4(3) . . ?
C99 Rh6' N18 93.0(3) . . ?
C113 Rh6' N18 113.9(3) . . ?
C109 Rh6' N18 94.7(3) . . ?
Rh6 Rh6' C112 130.7(9) . . ?
N12 Rh6' C112 95.0(3) . . ?
C113 Rh6' C112 38.34(13) . . ?
C109 Rh6' C112 64.02(19) . . ?
N18 Rh6' C112 152.2(3) . . ?
Rh6 Rh6' C110 80.9(8) . . ?
N12 Rh6' C110 157.8(3) . . ?
C113 Rh6' C110 63.88(19) . . ?
C109 Rh6' C110 38.04(11) . . ?
N18 Rh6' C110 111.8(3) . . ?
C112 Rh6' C110 63.04(19) . . ?
Rh6 Rh6' C111 93.7(8) . . ?
N12 Rh6' C111 122.1(3) . . ?
C113 Rh6' C111 63.46(19) . . ?
C109 Rh6' C111 63.26(18) . . ?
N18 Rh6' C111 148.6(3) . . ?
C112 Rh6' C111 37.48(12) . . ?
C110 Rh6' C111 37.30(12) . . ?
Rh6 Rh6' C101 64.2(8) . . ?
C103 Rh6' C101 65.2(2) . . ?
N12 Rh6' C101 141.1(3) . . ?
C102 Rh6' C101 36.99(13) . . ?
C99 Rh6' C101 62.6(2) . . ?
N18 Rh6' C101 122.4(3) . . ?
C5 N1 C1 117.1(6) . . ?
C5 N1 Rh1 124.4(5) . . ?
C1 N1 Rh1 118.6(5) . . ?
C6 N2 N3 108.2(6) . . ?
C7 N3 N2 117.7(7) . . ?
C7 N3 Rh2 125.5(7) . . ?
N2 N3 Rh2 116.4(4) . . ?
C12 N4 C8 119.5(6) . . ?
C12 N4 Rh3 121.7(5) . . ?
C8 N4 Rh3 118.7(5) . . ?
C6 O1 Rh2 108.5(5) . . ?
N1 C1 C2 121.5(7) . . ?
C3 C2 C1 121.2(7) . . ?
C2 C3 C4 116.6(7) . . ?
C2 C3 C6 118.8(6) . . ?
C4 C3 C6 124.5(7) . . ?
C3 C4 C5 120.1(7) . . ?
N1 C5 C4 123.3(7) . . ?
O1 C6 N2 130.5(8) . . ?
O1 C6 C3 112.1(6) . . ?
N2 C6 C3 117.4(7) . . ?
N3 C7 C10 129.4(9) . . ?
C9 C8 N4 123.2(7) . . ?
C8 C9 C10 117.9(8) . . ?
C11 C10 C9 118.2(7) . . ?
C11 C10 C7 128.7(7) . . ?
C9 C10 C7 113.0(7) . . ?
C10 C11 C12 122.3(7) . . ?
N4 C12 C11 118.7(8) . . ?
C17 N5 C13 116.5(6) . . ?
C17 N5 Rh1 121.5(5) . . ?
C13 N5 Rh1 122.0(5) . . ?
C20 N8 C24 116.6(6) . . ?
C20 N8 Rh5 124.3(5) . . ?
C24 N8 Rh5 119.1(5) . . ?
C14 C13 N5 122.8(7) . . ?
C13 C14 C15 121.7(7) . . ?
C16 C15 C14 114.2(7) . . ?
C16 C15 C18 137.4(12) . . ?
C14 C15 C18 108.1(11) . . ?
C16 C15 C19' 107.2(10) . . ?
C14 C15 C19' 138.6(10) . . ?
C15 C16 C17 122.6(8) . . ?
N5 C17 C16 122.1(8) . . ?
N8 C20 C21 121.1(8) . . ?
C22 C21 C20 123.8(9) . . ?
C21 C22 C23 117.6(8) . . ?
C21 C22 C19 98.3(12) . . ?
C23 C22 C19 143.3(12) . . ?
C21 C22 C18' 131.2(10) . . ?
C23 C22 C18' 111.2(9) . . ?
C24 C23 C22 117.8(7) . . ?
C23 C24 N8 123.1(7) . . ?
C18 N6 N7 114(3) . . ?
C19 N7 N6 118(2) . . ?
C19 N7 Rh4 124.2(15) . . ?
N6 N7 Rh4 117.1(17) . . ?
C18 O2 Rh4 110.9(13) . . ?
O2 C18 N6 120(2) . . ?
O2 C18 C15 108(2) . . ?
N6 C18 C15 132(2) . . ?
N7 C19 C22 120(2) . . ?
N11 N10 C30 108.4(18) . . ?
C31 N11 N10 123.4(18) . . ?
C31 N11 Rh5 117.6(13) . . ?
N10 N11 Rh5 118.8(13) . . ?
C30 O3 Rh5 107.2(10) . . ?
O3 C30 N10 128(2) . . ?
O3 C30 C27 109.2(11) . . ?
N10 C30 C27 121.9(18) . . ?
N11 C31 C34 115.4(15) . . ?
N15 N14 C42 135(3) . . ?
C43 N15 N14 136(4) . . ?
C43 N15 Rh3 118(3) . . ?
N14 N15 Rh3 103.0(16) . . ?
C42 O4 Rh3 126(2) . . ?
O4 C42 N14 101(2) . . ?
O4 C42 C39 115(2) . . ?
N14 C42 C39 143(2) . . ?
N15 C43 C46 108(3) . . ?
N16 C44 C45 108.9(18) . . ?
C44 C45 C46 133(2) . . ?
C48 C47 C46 131.8(18) . . ?
N16 C48 C47 110.4(17) . . ?
C18' N6' N7' 106.8(15) . . ?
C19' N7' N6' 117.7(18) . . ?
C19' N7' Rh4 121.9(14) . . ?
N6' N7' Rh4 119.5(10) . . ?
C18' O2' Rh4 106.8(10) . . ?
O2' C18' N6' 130.9(17) . . ?
O2' C18' C22 106.5(12) . . ?
N6' C18' C22 122.1(13) . . ?
N7' C19' C15 123.1(18) . . ?
N11' N10' C30' 107(6) . . ?
N11' N10' C31' 35(2) . . ?
C30' N10' C31' 141(4) . . ?
C31' N11' N10' 102(5) . . ?
C31' N11' Rh5 133(3) . . ?
N10' N11' Rh5 125(5) . . ?
C30' O3' Rh5 118(2) . . ?
O3' C30' C34 110(2) . . ?
O3' C30' N10' 113(3) . . ?
C34 C30' N10' 136(3) . . ?
N11' C31' C27 126(3) . . ?
N11' C31' N10' 43(3) . . ?
C27 C31' N10' 83(3) . . ?
C42' N14' N15' 104.4(13) . . ?
C43' N15' N14' 120.6(12) . . ?
C43' N15' Rh3 123.1(10) . . ?
N14' N15' Rh3 116.2(9) . . ?
C42' O4' Rh3 111.1(9) . . ?
C38' C37' N16 128.5(12) . . ?
C46 C38' C37' 109.6(13) . . ?
C41' C40' C46 120.2(18) . . ?
C40' C41' N16 130.2(17) . . ?
O4' C42' N14' 130.6(14) . . ?
O4' C42' C46 114.8(12) . . ?
N14' C42' C46 114.6(11) . . ?
N15' C43' C39 126.6(11) . . ?
C29 N9 C25 116.4(7) . . ?
C29 N9 Rh2 123.1(5) . . ?
C25 N9 Rh2 120.4(6) . . ?
C32 N12 C36 118.9(8) . . ?
C32 N12 Rh6' 123.4(6) . . ?
C36 N12 Rh6' 116.6(6) . . ?
C32 N12 Rh6 118.8(6) . . ?
C36 N12 Rh6 122.3(6) . . ?
Rh6' N12 Rh6 12.07(13) . . ?
N9 C25 C26 119.2(9) . . ?
C25 C26 C27 123.6(9) . . ?
C28 C27 C26 113.6(8) . . ?
C28 C27 C31' 148.7(16) . . ?
C26 C27 C31' 97.6(13) . . ?
C28 C27 C30 117.4(11) . . ?
C26 C27 C30 129.0(10) . . ?
C29 C28 C27 122.1(10) . . ?
C28 C29 N9 125.1(9) . . ?
N12 C32 C33 120.9(9) . . ?
C32 C33 C34 121.2(9) . . ?
C35 C34 C33 115.7(9) . . ?
C35 C34 C30' 143.9(15) . . ?
C33 C34 C30' 100.3(13) . . ?
C35 C34 C31 108.1(11) . . ?
C33 C34 C31 136.2(11) . . ?
C36 C35 C34 120.7(11) . . ?
N12 C36 C35 122.4(10) . . ?
C37 N13 C41 117.1(7) . . ?
C37 N13 Rh4 122.0(6) . . ?
C41 N13 Rh4 120.8(5) . . ?
C44 N16 C48 133.2(13) . . ?
C41' N16 C37' 106.8(10) . . ?
C44 N16 Rh6 112.9(9) . . ?
C48 N16 Rh6 113.9(10) . . ?
C41' N16 Rh6 126.7(9) . . ?
C37' N16 Rh6 126.5(6) . . ?
C44 N16 Rh6' 108.2(9) . . ?
C48 N16 Rh6' 117.9(10) . . ?
C41' N16 Rh6' 124.9(9) . . ?
C37' N16 Rh6' 127.4(6) . . ?
Rh6 N16 Rh6' 8.22(15) . . ?
C38 C37 N13 125.3(9) . . ?
C37 C38 C39 119.8(10) . . ?
C38 C39 C40 118.8(9) . . ?
C38 C39 C42 143.0(12) . . ?
C40 C39 C42 98.2(12) . . ?
C38 C39 C43' 112.1(9) . . ?
C40 C39 C43' 129.1(10) . . ?
C39 C40 C41 120.0(9) . . ?
N13 C41 C40 118.8(8) . . ?
C40' C46 C38' 123.7(14) . . ?
C45 C46 C47 101.4(14) . . ?
C40' C46 C42' 123.1(12) . . ?
C38' C46 C42' 113.2(11) . . ?
C45 C46 C43 160.9(16) . . ?
C47 C46 C43 96.4(14) . . ?
O5 S1 O7 121.6(6) . . ?
O5 S1 O6 111.9(5) . . ?
O7 S1 O6 108.6(6) . . ?
O5 S1 C123 106.1(4) . . ?
O7 S1 C123 102.8(5) . . ?
O6 S1 C123 104.0(4) . . ?
O9 S2 O8 117.8(6) . . ?
O9 S2 O10 111.0(5) . . ?
O8 S2 O10 114.5(4) . . ?
O9 S2 C124 101.3(4) . . ?
O8 S2 C124 105.1(4) . . ?
O10 S2 C124 105.1(4) . . ?
O11 S3 O12 104.6(10) . . ?
O11 S3 O13 105.3(12) . . ?
O12 S3 O13 111.5(13) . . ?
O11 S3 C125 111.0(8) . . ?
O12 S3 C125 109.6(6) . . ?
O13 S3 C125 114.3(9) . . ?
O14 S4 O15 126.1(10) . . ?
O14 S4 O16 112.0(10) . . ?
O15 S4 O16 111.4(10) . . ?
O14 S4 C126 109.9(9) . . ?
O15 S4 C126 106.1(7) . . ?
O16 S4 C126 82.5(9) . . ?
C119 N17 Rh1 168.9(8) . . ?
C121 N18 Rh6 176.5(7) . . ?
C121 N18 Rh6' 165.2(8) . . ?
Rh6 N18 Rh6' 13.94(10) . . ?
C50 C49 C53 108.9(8) . . ?
C50 C49 C54 125.8(9) . . ?
C53 C49 C54 124.6(9) . . ?
C50 C49 Rh1 71.9(4) . . ?
C53 C49 Rh1 73.1(4) . . ?
C54 C49 Rh1 128.9(6) . . ?
C49 C50 C51 109.4(9) . . ?
C49 C50 C55 127.4(10) . . ?
C51 C50 C55 123.3(10) . . ?
C49 C50 Rh1 70.6(4) . . ?
C51 C50 Rh1 69.6(5) . . ?
C55 C50 Rh1 124.7(7) . . ?
C52 C51 C50 108.9(8) . . ?
C52 C51 C56 125.7(10) . . ?
C50 C51 C56 125.2(11) . . ?
C52 C51 Rh1 72.7(5) . . ?
C50 C51 Rh1 71.6(5) . . ?
C56 C51 Rh1 125.1(7) . . ?
C51 C52 C57 130.6(10) . . ?
C51 C52 C53 107.3(7) . . ?
C57 C52 C53 121.9(11) . . ?
C51 C52 Rh1 69.8(5) . . ?
C57 C52 Rh1 127.2(6) . . ?
C53 C52 Rh1 71.3(4) . . ?
C49 C53 C58 127.3(9) . . ?
C49 C53 C52 105.3(8) . . ?
C58 C53 C52 127.1(9) . . ?
C49 C53 Rh1 68.3(4) . . ?
C58 C53 Rh1 132.4(6) . . ?
C52 C53 Rh1 68.6(4) . . ?
C63 C59 C60 107.8(7) . . ?
C63 C59 C64 124.2(9) . . ?
C60 C59 C64 127.9(9) . . ?
C63 C59 Rh2 72.1(4) . . ?
C60 C59 Rh2 70.2(4) . . ?
C64 C59 Rh2 125.3(6) . . ?
C61 C60 C59 108.3(7) . . ?
C61 C60 C65 125.9(8) . . ?
C59 C60 C65 125.7(8) . . ?
C61 C60 Rh2 70.6(4) . . ?
C59 C60 Rh2 70.3(4) . . ?
C65 C60 Rh2 122.7(7) . . ?
C60 C61 C62 108.9(7) . . ?
C60 C61 C66 125.9(8) . . ?
C62 C61 C66 125.0(7) . . ?
C60 C61 Rh2 71.9(4) . . ?
C62 C61 Rh2 72.2(4) . . ?
C66 C61 Rh2 125.2(6) . . ?
C63 C62 C61 107.9(7) . . ?
C63 C62 C67 127.6(8) . . ?
C61 C62 C67 124.4(8) . . ?
C63 C62 Rh2 71.2(4) . . ?
C61 C62 Rh2 68.5(4) . . ?
C67 C62 Rh2 125.2(6) . . ?
C62 C63 C59 106.9(7) . . ?
C62 C63 C68 126.4(9) . . ?
C59 C63 C68 126.6(9) . . ?
C62 C63 Rh2 70.7(4) . . ?
C59 C63 Rh2 69.1(5) . . ?
C68 C63 Rh2 125.9(6) . . ?
C70 C69 C74 127.0(8) . . ?
C70 C69 C73 106.3(7) . . ?
C74 C69 C73 126.7(7) . . ?
C70 C69 Rh3 68.9(4) . . ?
C74 C69 Rh3 127.4(5) . . ?
C73 C69 Rh3 68.5(4) . . ?
C69 C70 C71 109.8(7) . . ?
C69 C70 C75 123.9(8) . . ?
C71 C70 C75 126.0(7) . . ?
C69 C70 Rh3 72.5(4) . . ?
C71 C70 Rh3 71.0(4) . . ?
C75 C70 Rh3 127.6(5) . . ?
C72 C71 C70 107.4(7) . . ?
C72 C71 C76 126.0(7) . . ?
C70 C71 C76 126.6(7) . . ?
C72 C71 Rh3 71.3(4) . . ?
C70 C71 Rh3 69.5(4) . . ?
C76 C71 Rh3 126.4(5) . . ?
C71 C72 C73 111.6(7) . . ?
C71 C72 C77 127.7(8) . . ?
C73 C72 C77 120.6(7) . . ?
C71 C72 Rh3 71.0(4) . . ?
C73 C72 Rh3 70.2(4) . . ?
C77 C72 Rh3 124.7(6) . . ?
C72 C73 C78 129.0(9) . . ?
C72 C73 C69 104.8(7) . . ?
C78 C73 C69 125.9(8) . . ?
C72 C73 Rh3 70.6(4) . . ?
C78 C73 Rh3 128.1(6) . . ?
C69 C73 Rh3 70.4(4) . . ?
C80 C79 C84 128.7(8) . . ?
C80 C79 C83 105.9(7) . . ?
C84 C79 C83 125.4(9) . . ?
C80 C79 Rh4 69.5(4) . . ?
C84 C79 Rh4 125.1(6) . . ?
C83 C79 Rh4 68.3(4) . . ?
C79 C80 C81 109.7(7) . . ?
C79 C80 C85 126.1(8) . . ?
C81 C80 C85 124.0(8) . . ?
C79 C80 Rh4 72.8(4) . . ?
C81 C80 Rh4 72.8(4) . . ?
C85 C80 Rh4 124.4(5) . . ?
C82 C81 C80 109.3(8) . . ?
C82 C81 C86 125.7(9) . . ?
C80 C81 C86 125.0(9) . . ?
C82 C81 Rh4 71.9(5) . . ?
C80 C81 Rh4 67.5(4) . . ?
C86 C81 Rh4 125.8(6) . . ?
C81 C82 C87 126.5(11) . . ?
C81 C82 C83 107.5(8) . . ?
C87 C82 C83 125.9(10) . . ?
C81 C82 Rh4 71.8(5) . . ?
C87 C82 Rh4 128.9(7) . . ?
C83 C82 Rh4 67.5(4) . . ?
C82 C83 C79 107.3(7) . . ?
C82 C83 C88 126.8(10) . . ?
C79 C83 C88 125.5(10) . . ?
C82 C83 Rh4 72.6(4) . . ?
C79 C83 Rh4 71.1(4) . . ?
C88 C83 Rh4 127.2(7) . . ?
C90 C89 C93 108.0(9) . . ?
C90 C89 C94 127.1(10) . . ?
C93 C89 C94 124.5(10) . . ?
C90 C89 Rh5 72.6(5) . . ?
C93 C89 Rh5 70.2(4) . . ?
C94 C89 Rh5 129.0(8) . . ?
C89 C90 C91 109.7(8) . . ?
C89 C90 C95 127.7(10) . . ?
C91 C90 C95 122.5(8) . . ?
C89 C90 Rh5 70.0(5) . . ?
C91 C90 Rh5 68.7(4) . . ?
C95 C90 Rh5 124.6(6) . . ?
C96 C91 C92 127.3(8) . . ?
C96 C91 C90 127.5(7) . . ?
C92 C91 C90 104.9(7) . . ?
C96 C91 Rh5 126.3(5) . . ?
C92 C91 Rh5 70.7(4) . . ?
C90 C91 Rh5 71.7(5) . . ?
C93 C92 C91 109.4(8) . . ?
C93 C92 C97 126.6(8) . . ?
C91 C92 C97 123.8(9) . . ?
C93 C92 Rh5 70.8(5) . . ?
C91 C92 Rh5 69.6(4) . . ?
C97 C92 Rh5 123.1(6) . . ?
C92 C93 C89 107.7(8) . . ?
C92 C93 C98 128.0(10) . . ?
C89 C93 C98 124.3(10) . . ?
C92 C93 Rh5 71.2(5) . . ?
C89 C93 Rh5 69.9(5) . . ?
C98 C93 Rh5 124.1(7) . . ?
C103 C99 C100 108.0 . . ?
C103 C99 C104 126.0 . . ?
C100 C99 C104 126.0 . . ?
C103 C99 Rh6' 61.4(2) . . ?
C100 C99 Rh6' 82.4(3) . . ?
C104 C99 Rh6' 121.3(2) . . ?
C103 C99 Rh6 71.7(2) . . ?
C100 C99 Rh6 69.8(2) . . ?
C104 C99 Rh6 124.1(2) . . ?
Rh6' C99 Rh6 13.62(10) . . ?
C101 C100 C99 108.0 . . ?
C101 C100 C105 126.0 . . ?
C99 C100 C105 126.0 . . ?
C101 C100 Rh6 70.5(2) . . ?
C99 C100 Rh6 72.3(2) . . ?
C105 C100 Rh6 122.8(2) . . ?
C101 C100 Rh6' 72.27(18) . . ?
C99 C100 Rh6' 60.6(2) . . ?
C105 C100 Rh6' 132.54(18) . . ?
Rh6 C100 Rh6' 12.69(9) . . ?
C100 C101 C102 108.0 . . ?
C100 C101 C106 126.0 . . ?
C102 C101 C106 126.0 . . ?
C100 C101 Rh6 71.22(18) . . ?
C102 C101 Rh6 72.0(2) . . ?
C106 C101 Rh6 122.41(19) . . ?
C100 C101 Rh6' 72.41(17) . . ?
C102 C101 Rh6' 60.6(2) . . ?
C106 C101 Rh6' 132.47(18) . . ?
Rh6 C101 Rh6' 12.66(10) . . ?
C103 C102 C101 108.0 . . ?
C103 C102 C107 126.0 . . ?
C101 C102 C107 126.0 . . ?
C103 C102 Rh6' 61.5(2) . . ?
C101 C102 Rh6' 82.5(2) . . ?
C107 C102 Rh6' 121.12(19) . . ?
C103 C102 Rh6 72.2(2) . . ?
C101 C102 Rh6 69.9(2) . . ?
C107 C102 Rh6 123.51(18) . . ?
Rh6' C102 Rh6 13.75(10) . . ?
C102 C103 C99 108.0 . . ?
C102 C103 C108 126.0 . . ?
C99 C103 C108 126.0 . . ?
C102 C103 Rh6' 76.3(2) . . ?
C99 C103 Rh6' 76.4(2) . . ?
C108 C103 Rh6' 113.7(3) . . ?
C102 C103 Rh6 70.2(2) . . ?
C99 C103 Rh6 70.82(19) . . ?
C108 C103 Rh6 124.6(2) . . ?
Rh6' C103 Rh6 10.91(16) . . ?
C113 C109 C110 108.0 . . ?
C113 C109 C114 126.0 . . ?
C110 C109 C114 126.0 . . ?
C113 C109 Rh6' 70.1(2) . . ?
C110 C109 Rh6' 73.3(2) . . ?
C114 C109 Rh6' 122.24(19) . . ?
C113 C109 Rh6 82.1(2) . . ?
C110 C109 Rh6 65.5(2) . . ?
C114 C109 Rh6 118.03(18) . . ?
Rh6' C109 Rh6 12.34(11) . . ?
C111 C110 C109 108.0 . . ?
C111 C110 C115 126.0 . . ?
C109 C110 C115 126.0 . . ?
C111 C110 Rh6 77.08(19) . . ?
C109 C110 Rh6 78.3(2) . . ?
C115 C110 Rh6 111.2(2) . . ?
C111 C110 Rh6' 72.27(19) . . ?
C109 C110 Rh6' 68.7(2) . . ?
C115 C110 Rh6' 124.7(2) . . ?
Rh6 C110 Rh6' 13.73(8) . . ?
C110 C111 C112 108.0 . . ?
C110 C111 C116 126.0 . . ?
C112 C111 C116 126.0 . . ?
C110 C111 Rh6' 70.43(18) . . ?
C112 C111 Rh6' 69.5(2) . . ?
C116 C111 Rh6' 125.61(19) . . ?
C110 C111 Rh6 66.40(17) . . ?
C112 C111 Rh6 82.4(2) . . ?
C116 C111 Rh6 116.90(18) . . ?
Rh6' C111 Rh6 13.04(9) . . ?
C113 C112 C111 108.0 . . ?
C113 C112 C117 126.0 . . ?
C111 C112 C117 126.0 . . ?
C113 C112 Rh6' 68.80(19) . . ?
C111 C112 Rh6' 73.0(2) . . ?
C117 C112 Rh6' 123.83(18) . . ?
C113 C112 Rh6 74.57(16) . . ?
C111 C112 Rh6 64.2(2) . . ?
C117 C112 Rh6 126.62(16) . . ?
Rh6' C112 Rh6 8.95(15) . . ?
C112 C113 C109 108.0 . . ?
C112 C113 C118 126.0 . . ?
C109 C113 C118 126.0 . . ?
C112 C113 Rh6' 72.85(19) . . ?
C109 C113 Rh6' 71.1(2) . . ?
C118 C113 Rh6' 121.7(2) . . ?
C112 C113 Rh6 73.34(16) . . ?
C109 C113 Rh6 64.82(17) . . ?
C118 C113 Rh6 127.29(18) . . ?
Rh6' C113 Rh6 6.92(16) . . ?
N17 C119 C120 178.7(10) . . ?
N18 C121 C122 176.6(10) . . ?
F3 C123 F1 108.6(7) . . ?
F3 C123 F2 107.6(8) . . ?
F1 C123 F2 101.5(8) . . ?
F3 C123 S1 111.7(7) . . ?
F1 C123 S1 116.3(6) . . ?
F2 C123 S1 110.5(6) . . ?
F4 C124 F5 106.5(6) . . ?
F4 C124 F6 105.1(7) . . ?
F5 C124 F6 103.5(7) . . ?
F4 C124 S2 115.1(5) . . ?
F5 C124 S2 112.6(6) . . ?
F6 C124 S2 113.0(6) . . ?
F9 C125 F7 108.6(9) . . ?
F9 C125 F8 106.9(12) . . ?
F7 C125 F8 101.5(10) . . ?
F9 C125 S3 121.6(10) . . ?
F7 C125 S3 109.7(6) . . ?
F8 C125 S3 106.6(6) . . ?
F11 C126 F12 98.3(13) . . ?
F11 C126 F10 122.3(14) . . ?
F12 C126 F10 124.3(16) . . ?
F11 C126 S4 110.8(11) . . ?
F12 C126 S4 105.2(11) . . ?
F10 C126 S4 94.8(9) . . ?
N19 C131 C132 170(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N16 Rh6 Rh6' C103 -135.4(8) . . . . ?
N18 Rh6 Rh6' C103 125.0(7) . . . . ?
C101 Rh6 Rh6' C103 -18.2(9) . . . . ?
C100 Rh6 Rh6' C103 21.0(10) . . . . ?
C102 Rh6 Rh6' C103 -33.7(6) . . . . ?
C99 Rh6 Rh6' C103 35.1(5) . . . . ?
N12 Rh6 Rh6' C103 -155.1(12) . . . . ?
N16 Rh6 Rh6' N12 19.8(16) . . . . ?
N18 Rh6 Rh6' N12 -79.9(6) . . . . ?
C101 Rh6 Rh6' N12 136.9(4) . . . . ?
C100 Rh6 Rh6' N12 176.1(4) . . . . ?
C110 Rh6 Rh6' N12 163.0(5) . . . . ?
C102 Rh6 Rh6' N12 121.4(7) . . . . ?
C99 Rh6 Rh6' N12 -169.8(8) . . . . ?
C103 Rh6 Rh6' N12 155.1(12) . . . . ?
C111 Rh6 Rh6' N12 127.9(6) . . . . ?
C109 Rh6 Rh6' N12 -168.9(9) . . . . ?
N16 Rh6 Rh6' C102 -101.6(11) . . . . ?
N18 Rh6 Rh6' C102 158.7(2) . . . . ?
C101 Rh6 Rh6' C102 15.5(5) . . . . ?
C100 Rh6 Rh6' C102 54.7(4) . . . . ?
C99 Rh6 Rh6' C102 68.8(3) . . . . ?
C103 Rh6 Rh6' C102 33.7(6) . . . . ?
N12 Rh6 Rh6' C102 -121.4(7) . . . . ?
N16 Rh6 Rh6' C99 -170.4(9) . . . . ?
N18 Rh6 Rh6' C99 89.9(4) . . . . ?
C101 Rh6 Rh6' C99 -53.3(5) . . . . ?
C100 Rh6 Rh6' C99 -14.1(5) . . . . ?
C102 Rh6 Rh6' C99 -68.8(3) . . . . ?
C103 Rh6 Rh6' C99 -35.1(5) . . . . ?
N12 Rh6 Rh6' C99 169.8(8) . . . . ?
N16 Rh6 Rh6' C113 -156.2(6) . . . . ?
N18 Rh6 Rh6' C113 104.2(13) . . . . ?
C110 Rh6 Rh6' C113 -12.9(13) . . . . ?
N12 Rh6 Rh6' C113 -175.9(17) . . . . ?
C111 Rh6 Rh6' C113 -48.0(12) . . . . ?
C109 Rh6 Rh6' C113 15.2(9) . . . . ?
N16 Rh6 Rh6' C109 -171.3(8) . . . . ?
N18 Rh6 Rh6' C109 89.0(5) . . . . ?
C110 Rh6 Rh6' C109 -28.0(4) . . . . ?
N12 Rh6 Rh6' C109 168.9(9) . . . . ?
C111 Rh6 Rh6' C109 -63.2(4) . . . . ?
N16 Rh6 Rh6' N18 99.7(12) . . . . ?
C101 Rh6 Rh6' N18 -143.2(4) . . . . ?
C100 Rh6 Rh6' N18 -104.0(4) . . . . ?
C110 Rh6 Rh6' N18 -117.1(3) . . . . ?
C102 Rh6 Rh6' N18 -158.7(2) . . . . ?
C99 Rh6 Rh6' N18 -89.9(4) . . . . ?
C103 Rh6 Rh6' N18 -125.0(7) . . . . ?
N12 Rh6 Rh6' N18 79.9(6) . . . . ?
C111 Rh6 Rh6' N18 -152.2(2) . . . . ?
C109 Rh6 Rh6' N18 -89.0(5) . . . . ?
N16 Rh6 Rh6' C112 -101.4(13) . . . . ?
N18 Rh6 Rh6' C112 159.0(6) . . . . ?
C110 Rh6 Rh6' C112 41.9(8) . . . . ?
N12 Rh6 Rh6' C112 -121.1(11) . . . . ?
C111 Rh6 Rh6' C112 6.8(6) . . . . ?
C109 Rh6 Rh6' C112 70.0(8) . . . . ?
N16 Rh6 Rh6' C110 -143.3(11) . . . . ?
N18 Rh6 Rh6' C110 117.1(3) . . . . ?
N12 Rh6 Rh6' C110 -163.0(5) . . . . ?
C111 Rh6 Rh6' C110 -35.12(19) . . . . ?
C109 Rh6 Rh6' C110 28.0(4) . . . . ?
N16 Rh6 Rh6' C111 -108.2(11) . . . . ?
N18 Rh6 Rh6' C111 152.2(2) . . . . ?
C110 Rh6 Rh6' C111 35.12(19) . . . . ?
N12 Rh6 Rh6' C111 -127.9(6) . . . . ?
C109 Rh6 Rh6' C111 63.2(4) . . . . ?
N16 Rh6 Rh6' C101 -117.1(13) . . . . ?
N18 Rh6 Rh6' C101 143.2(4) . . . . ?
C100 Rh6 Rh6' C101 39.2(2) . . . . ?
C102 Rh6 Rh6' C101 -15.5(5) . . . . ?
C99 Rh6 Rh6' C101 53.3(5) . . . . ?
C103 Rh6 Rh6' C101 18.2(9) . . . . ?
N12 Rh6 Rh6' C101 -136.9(4) . . . . ?
C6 N2 N3 C7 176.8(7) . . . . ?
C6 N2 N3 Rh2 3.4(6) . . . . ?
C5 N1 C1 C2 3.3(9) . . . . ?
Rh1 N1 C1 C2 -177.9(5) . . . . ?
N1 C1 C2 C3 -2.3(10) . . . . ?
C1 C2 C3 C4 1.7(11) . . . . ?
C1 C2 C3 C6 179.5(6) . . . . ?
C2 C3 C4 C5 -2.2(11) . . . . ?
C6 C3 C4 C5 -180.0(7) . . . . ?
C1 N1 C5 C4 -4.0(10) . . . . ?
Rh1 N1 C5 C4 177.3(6) . . . . ?
C3 C4 C5 N1 3.6(12) . . . . ?
Rh2 O1 C6 N2 -2.7(10) . . . . ?
Rh2 O1 C6 C3 176.7(4) . . . . ?
N3 N2 C6 O1 -0.3(10) . . . . ?
N3 N2 C6 C3 -179.7(5) . . . . ?
C2 C3 C6 O1 -176.5(7) . . . . ?
C4 C3 C6 O1 1.2(10) . . . . ?
C2 C3 C6 N2 3.0(10) . . . . ?
C4 C3 C6 N2 -179.3(7) . . . . ?
N2 N3 C7 C10 0.7(11) . . . . ?
Rh2 N3 C7 C10 173.4(5) . . . . ?
C12 N4 C8 C9 -2.2(11) . . . . ?
Rh3 N4 C8 C9 -178.4(6) . . . . ?
N4 C8 C9 C10 3.2(11) . . . . ?
C8 C9 C10 C11 -4.1(11) . . . . ?
C8 C9 C10 C7 178.0(7) . . . . ?
N3 C7 C10 C11 0.7(13) . . . . ?
N3 C7 C10 C9 178.4(8) . . . . ?
C9 C10 C11 C12 4.1(11) . . . . ?
C7 C10 C11 C12 -178.3(7) . . . . ?
C8 N4 C12 C11 2.0(10) . . . . ?
Rh3 N4 C12 C11 178.0(5) . . . . ?
C10 C11 C12 N4 -3.0(11) . . . . ?
C17 N5 C13 C14 -3.2(11) . . . . ?
Rh1 N5 C13 C14 179.0(6) . . . . ?
N5 C13 C14 C15 2.9(12) . . . . ?
C13 C14 C15 C16 -2.3(12) . . . . ?
C13 C14 C15 C18 171.6(10) . . . . ?
C13 C14 C15 C19' -177.6(13) . . . . ?
C14 C15 C16 C17 2.2(13) . . . . ?
C18 C15 C16 C17 -169.2(14) . . . . ?
C19' C15 C16 C17 179.0(11) . . . . ?
C13 N5 C17 C16 3.1(12) . . . . ?
Rh1 N5 C17 C16 -179.1(7) . . . . ?
C15 C16 C17 N5 -2.8(15) . . . . ?
C24 N8 C20 C21 3.0(13) . . . . ?
Rh5 N8 C20 C21 -174.0(7) . . . . ?
N8 C20 C21 C22 -4.5(16) . . . . ?
C20 C21 C22 C23 2.9(15) . . . . ?
C20 C21 C22 C19 -169.5(13) . . . . ?
C20 C21 C22 C18' -175.6(9) . . . . ?
C21 C22 C23 C24 -0.2(12) . . . . ?
C19 C22 C23 C24 167.1(18) . . . . ?
C18' C22 C23 C24 178.7(7) . . . . ?
C22 C23 C24 N8 -1.0(12) . . . . ?
C20 N8 C24 C23 -0.4(11) . . . . ?
Rh5 N8 C24 C23 176.9(6) . . . . ?
C18 N6 N7 C19 168(3) . . . . ?
C18 N6 N7 Rh4 -18(4) . . . . ?
Rh4 O2 C18 N6 -5(3) . . . . ?
Rh4 O2 C18 C15 -179.7(10) . . . . ?
N7 N6 C18 O2 15(5) . . . . ?
N7 N6 C18 C15 -172(2) . . . . ?
C16 C15 C18 O2 -8(2) . . . . ?
C14 C15 C18 O2 180.0(13) . . . . ?
C16 C15 C18 N6 178(3) . . . . ?
C14 C15 C18 N6 6(3) . . . . ?
N6 N7 C19 C22 -14(3) . . . . ?
Rh4 N7 C19 C22 172.8(12) . . . . ?
C21 C22 C19 N7 -171.6(18) . . . . ?
C23 C22 C19 N7 20(3) . . . . ?
C30 N10 N11 C31 178.5(18) . . . . ?
C30 N10 N11 Rh5 3(4) . . . . ?
Rh5 O3 C30 N10 8(3) . . . . ?
Rh5 O3 C30 C27 179.9(6) . . . . ?
N11 N10 C30 O3 -8(5) . . . . ?
N11 N10 C30 C27 -178.9(18) . . . . ?
N10 N11 C31 C34 1(3) . . . . ?
Rh5 N11 C31 C34 175.9(7) . . . . ?
C42 N14 N15 C43 175(4) . . . . ?
C42 N14 N15 Rh3 17(5) . . . . ?
Rh3 O4 C42 N14 2(3) . . . . ?
Rh3 O4 C42 C39 -176.2(12) . . . . ?
N15 N14 C42 O4 -14(5) . . . . ?
N15 N14 C42 C39 163(3) . . . . ?
N14 N15 C43 C46 6(5) . . . . ?
Rh3 N15 C43 C46 161.4(19) . . . . ?
N16 C44 C45 C46 -7(3) . . . . ?
C46 C47 C48 N16 12(3) . . . . ?
C18' N6' N7' C19' -177.0(15) . . . . ?
C18' N6' N7' Rh4 -8(2) . . . . ?
Rh4 O2' C18' N6' -7.6(19) . . . . ?
Rh4 O2' C18' C22 -179.9(6) . . . . ?
N7' N6' C18' O2' 11(3) . . . . ?
N7' N6' C18' C22 -178.0(11) . . . . ?
C21 C22 C18' O2' 1.6(15) . . . . ?
C23 C22 C18' O2' -177.0(8) . . . . ?
C21 C22 C18' N6' -171.5(15) . . . . ?
C23 C22 C18' N6' 9.9(17) . . . . ?
N6' N7' C19' C15 0(2) . . . . ?
Rh4 N7' C19' C15 -168.3(10) . . . . ?
C16 C15 C19' N7' 167.2(14) . . . . ?
C14 C15 C19' N7' -17(2) . . . . ?
C30' N10' N11' C31' -171(5) . . . . ?
C30' N10' N11' Rh5 6(10) . . . . ?
C31' N10' N11' Rh5 177(5) . . . . ?
Rh5 O3' C30' C34 178.9(12) . . . . ?
Rh5 O3' C30' N10' 2(5) . . . . ?
N11' N10' C30' O3' -5(9) . . . . ?
C31' N10' C30' O3' -13(14) . . . . ?
N11' N10' C30' C34 179(3) . . . . ?
C31' N10' C30' C34 171(7) . . . . ?
N10' N11' C31' C27 2(6) . . . . ?
Rh5 N11' C31' C27 -174.7(15) . . . . ?
Rh5 N11' C31' N10' -176(6) . . . . ?
C42' N14' N15' C43' -169.9(13) . . . . ?
C42' N14' N15' Rh3 7.5(18) . . . . ?
N16 C37' C38' C46 1(3) . . . . ?
C46 C40' C41' N16 12(4) . . . . ?
Rh3 O4' C42' N14' 1(2) . . . . ?
Rh3 O4' C42' C46 -179.1(7) . . . . ?
N15' N14' C42' O4' -6(2) . . . . ?
N15' N14' C42' C46 174.6(11) . . . . ?
N14' N15' C43' C39 -1.5(19) . . . . ?
Rh3 N15' C43' C39 -178.7(8) . . . . ?
C29 N9 C25 C26 -2.3(11) . . . . ?
Rh2 N9 C25 C26 -177.4(6) . . . . ?
N9 C25 C26 C27 1.1(13) . . . . ?
C25 C26 C27 C28 0.7(13) . . . . ?
C25 C26 C27 C31' 178.4(12) . . . . ?
C25 C26 C27 C30 -179.6(9) . . . . ?
N11' C31' C27 C28 -6(4) . . . . ?
N10' C31' C27 C28 -5(4) . . . . ?
N11' C31' C27 C26 178(2) . . . . ?
N10' C31' C27 C26 179(3) . . . . ?
O3 C30 C27 C28 -179.2(9) . . . . ?
N10 C30 C27 C28 -7(3) . . . . ?
O3 C30 C27 C26 1.1(14) . . . . ?
N10 C30 C27 C26 173(3) . . . . ?
C26 C27 C28 C29 -1.2(14) . . . . ?
C31' C27 C28 C29 -177(2) . . . . ?
C30 C27 C28 C29 179.1(9) . . . . ?
C27 C28 C29 N9 -0.1(16) . . . . ?
C25 N9 C29 C28 2.0(13) . . . . ?
Rh2 N9 C29 C28 176.9(8) . . . . ?
C36 N12 C32 C33 -2.6(12) . . . . ?
Rh6' N12 C32 C33 -170.5(6) . . . . ?
Rh6 N12 C32 C33 176.5(6) . . . . ?
N12 C32 C33 C34 0.0(14) . . . . ?
C32 C33 C34 C35 1.0(14) . . . . ?
C32 C33 C34 C30' -176.7(12) . . . . ?
C32 C33 C34 C31 -177.6(11) . . . . ?
O3' C30' C34 C35 -1(3) . . . . ?
N10' C30' C34 C35 176(7) . . . . ?
O3' C30' C34 C33 175.9(18) . . . . ?
N10' C30' C34 C33 -8(7) . . . . ?
N11 C31 C34 C35 -178.7(11) . . . . ?
N11 C31 C34 C33 0(2) . . . . ?
C33 C34 C35 C36 0.5(15) . . . . ?
C30' C34 C35 C36 176.8(19) . . . . ?
C31 C34 C35 C36 179.6(10) . . . . ?
C32 N12 C36 C35 4.2(13) . . . . ?
Rh6' N12 C36 C35 172.9(7) . . . . ?
Rh6 N12 C36 C35 -174.9(7) . . . . ?
C34 C35 C36 N12 -3.2(15) . . . . ?
C45 C44 N16 C48 4(3) . . . . ?
C45 C44 N16 Rh6 -178.2(12) . . . . ?
C45 C44 N16 Rh6' 174.6(12) . . . . ?
C47 C48 N16 C44 -6(3) . . . . ?
C47 C48 N16 Rh6 176.2(14) . . . . ?
C47 C48 N16 Rh6' -175.9(13) . . . . ?
C40' C41' N16 C37' -6(3) . . . . ?
C40' C41' N16 Rh6 174(2) . . . . ?
C40' C41' N16 Rh6' -176(2) . . . . ?
C38' C37' N16 C41' -1(2) . . . . ?
C38' C37' N16 Rh6 178.5(16) . . . . ?
C38' C37' N16 Rh6' 168.3(15) . . . . ?
C41 N13 C37 C38 3.1(12) . . . . ?
Rh4 N13 C37 C38 179.7(7) . . . . ?
N13 C37 C38 C39 -3.8(14) . . . . ?
C37 C38 C39 C40 3.1(14) . . . . ?
C37 C38 C39 C42 -174.8(19) . . . . ?
C37 C38 C39 C43' -177.8(9) . . . . ?
O4 C42 C39 C38 -3(4) . . . . ?
N14 C42 C39 C38 179(4) . . . . ?
O4 C42 C39 C40 179(2) . . . . ?
N14 C42 C39 C40 1(5) . . . . ?
N15' C43' C39 C38 -177.2(11) . . . . ?
N15' C43' C39 C40 1.7(18) . . . . ?
C38 C39 C40 C41 -2.0(13) . . . . ?
C42 C39 C40 C41 176.8(12) . . . . ?
C43' C39 C40 C41 179.1(9) . . . . ?
C37 N13 C41 C40 -1.7(11) . . . . ?
Rh4 N13 C41 C40 -178.4(6) . . . . ?
C39 C40 C41 N13 1.3(13) . . . . ?
C41' C40' C46 C38' -11(4) . . . . ?
C41' C40' C46 C42' 169(2) . . . . ?
C37' C38' C46 C40' 5(3) . . . . ?
C37' C38' C46 C42' -175.3(14) . . . . ?
C44 C45 C46 C47 11(3) . . . . ?
C44 C45 C46 C43 170(4) . . . . ?
C48 C47 C46 C45 -13(3) . . . . ?
C48 C47 C46 C43 174(3) . . . . ?
O4' C42' C46 C40' 31(2) . . . . ?
N14' C42' C46 C40' -149(2) . . . . ?
O4' C42' C46 C38' -148.9(14) . . . . ?
N14' C42' C46 C38' 30.9(19) . . . . ?
N15 C43 C46 C45 20(6) . . . . ?
N15 C43 C46 C47 179(3) . . . . ?
C53 C49 C50 C51 -5.3(9) . . . . ?
C54 C49 C50 C51 -175.6(8) . . . . ?
Rh1 C49 C50 C51 59.0(6) . . . . ?
C53 C49 C50 C55 176.3(9) . . . . ?
C54 C49 C50 C55 6.0(14) . . . . ?
Rh1 C49 C50 C55 -119.4(10) . . . . ?
C53 C49 C50 Rh1 -64.3(5) . . . . ?
C54 C49 C50 Rh1 125.4(8) . . . . ?
C49 C50 C51 C52 3.9(10) . . . . ?
C55 C50 C51 C52 -177.6(9) . . . . ?
Rh1 C50 C51 C52 63.5(6) . . . . ?
C49 C50 C51 C56 180.0(8) . . . . ?
C55 C50 C51 C56 -1.5(15) . . . . ?
Rh1 C50 C51 C56 -120.4(9) . . . . ?
C49 C50 C51 Rh1 -59.6(6) . . . . ?
C55 C50 C51 Rh1 118.9(9) . . . . ?
C50 C51 C52 C57 174.9(9) . . . . ?
C56 C51 C52 C57 -1.1(15) . . . . ?
Rh1 C51 C52 C57 -122.3(10) . . . . ?
C50 C51 C52 C53 -1.0(9) . . . . ?
C56 C51 C52 C53 -177.0(8) . . . . ?
Rh1 C51 C52 C53 61.8(5) . . . . ?
C50 C51 C52 Rh1 -62.8(6) . . . . ?
C56 C51 C52 Rh1 121.2(9) . . . . ?
C50 C49 C53 C58 -169.0(8) . . . . ?
C54 C49 C53 C58 1.5(12) . . . . ?
Rh1 C49 C53 C58 127.5(8) . . . . ?
C50 C49 C53 C52 4.5(8) . . . . ?
C54 C49 C53 C52 175.0(7) . . . . ?
Rh1 C49 C53 C52 -59.0(5) . . . . ?
C50 C49 C53 Rh1 63.5(5) . . . . ?
C54 C49 C53 Rh1 -126.0(8) . . . . ?
C51 C52 C53 C49 -2.1(8) . . . . ?
C57 C52 C53 C49 -178.5(7) . . . . ?
Rh1 C52 C53 C49 58.8(5) . . . . ?
C51 C52 C53 C58 171.4(8) . . . . ?
C57 C52 C53 C58 -4.9(12) . . . . ?
Rh1 C52 C53 C58 -127.7(8) . . . . ?
C51 C52 C53 Rh1 -60.9(6) . . . . ?
C57 C52 C53 Rh1 122.8(8) . . . . ?
C63 C59 C60 C61 -2.0(9) . . . . ?
C64 C59 C60 C61 -179.5(8) . . . . ?
Rh2 C59 C60 C61 60.7(5) . . . . ?
C63 C59 C60 C65 -179.3(8) . . . . ?
C64 C59 C60 C65 3.2(14) . . . . ?
Rh2 C59 C60 C65 -116.6(9) . . . . ?
C63 C59 C60 Rh2 -62.6(5) . . . . ?
C64 C59 C60 Rh2 119.9(9) . . . . ?
C59 C60 C61 C62 2.6(8) . . . . ?
C65 C60 C61 C62 179.9(8) . . . . ?
Rh2 C60 C61 C62 63.1(5) . . . . ?
C59 C60 C61 C66 178.7(7) . . . . ?
C65 C60 C61 C66 -4.0(13) . . . . ?
Rh2 C60 C61 C66 -120.8(8) . . . . ?
C59 C60 C61 Rh2 -60.4(5) . . . . ?
C65 C60 C61 Rh2 116.9(9) . . . . ?
C60 C61 C62 C63 -2.4(8) . . . . ?
C66 C61 C62 C63 -178.5(7) . . . . ?
Rh2 C61 C62 C63 60.6(5) . . . . ?
C60 C61 C62 C67 178.4(7) . . . . ?
C66 C61 C62 C67 2.3(12) . . . . ?
Rh2 C61 C62 C67 -118.7(7) . . . . ?
C60 C61 C62 Rh2 -62.9(5) . . . . ?
C66 C61 C62 Rh2 121.0(7) . . . . ?
C61 C62 C63 C59 1.1(8) . . . . ?
C67 C62 C63 C59 -179.7(7) . . . . ?
Rh2 C62 C63 C59 59.9(5) . . . . ?
C61 C62 C63 C68 -179.7(8) . . . . ?
C67 C62 C63 C68 -0.5(13) . . . . ?
Rh2 C62 C63 C68 -120.9(8) . . . . ?
C61 C62 C63 Rh2 -58.8(5) . . . . ?
C67 C62 C63 Rh2 120.4(8) . . . . ?
C60 C59 C63 C62 0.5(8) . . . . ?
C64 C59 C63 C62 178.1(8) . . . . ?
Rh2 C59 C63 C62 -60.9(5) . . . . ?
C60 C59 C63 C68 -178.7(8) . . . . ?
C64 C59 C63 C68 -1.1(13) . . . . ?
Rh2 C59 C63 C68 119.9(9) . . . . ?
C60 C59 C63 Rh2 61.4(5) . . . . ?
C64 C59 C63 Rh2 -121.0(8) . . . . ?
C74 C69 C70 C71 -176.8(7) . . . . ?
C73 C69 C70 C71 3.1(7) . . . . ?
Rh3 C69 C70 C71 61.6(5) . . . . ?
C74 C69 C70 C75 -2.3(11) . . . . ?
C73 C69 C70 C75 177.5(6) . . . . ?
Rh3 C69 C70 C75 -124.0(7) . . . . ?
C74 C69 C70 Rh3 121.7(7) . . . . ?
C73 C69 C70 Rh3 -58.5(4) . . . . ?
C69 C70 C71 C72 -0.9(8) . . . . ?
C75 C70 C71 C72 -175.2(7) . . . . ?
Rh3 C70 C71 C72 61.6(5) . . . . ?
C69 C70 C71 C76 176.8(7) . . . . ?
C75 C70 C71 C76 2.5(11) . . . . ?
Rh3 C70 C71 C76 -120.7(7) . . . . ?
C69 C70 C71 Rh3 -62.5(5) . . . . ?
C75 C70 C71 Rh3 123.2(7) . . . . ?
C70 C71 C72 C73 -1.8(8) . . . . ?
C76 C71 C72 C73 -179.5(7) . . . . ?
Rh3 C71 C72 C73 58.6(5) . . . . ?
C70 C71 C72 C77 179.9(7) . . . . ?
C76 C71 C72 C77 2.2(12) . . . . ?
Rh3 C71 C72 C77 -119.6(8) . . . . ?
C70 C71 C72 Rh3 -60.4(5) . . . . ?
C76 C71 C72 Rh3 121.9(7) . . . . ?
C71 C72 C73 C78 177.1(7) . . . . ?
C77 C72 C73 C78 -4.5(12) . . . . ?
Rh3 C72 C73 C78 -123.9(8) . . . . ?
C71 C72 C73 C69 3.6(8) . . . . ?
C77 C72 C73 C69 -178.0(6) . . . . ?
Rh3 C72 C73 C69 62.6(4) . . . . ?
C71 C72 C73 Rh3 -59.0(5) . . . . ?
C77 C72 C73 Rh3 119.3(7) . . . . ?
C70 C69 C73 C72 -4.0(7) . . . . ?
C74 C69 C73 C72 175.8(7) . . . . ?
Rh3 C69 C73 C72 -62.7(4) . . . . ?
C70 C69 C73 C78 -177.7(7) . . . . ?
C74 C69 C73 C78 2.1(12) . . . . ?
Rh3 C69 C73 C78 123.5(8) . . . . ?
C70 C69 C73 Rh3 58.8(4) . . . . ?
C74 C69 C73 Rh3 -121.4(7) . . . . ?
C84 C79 C80 C81 -176.9(8) . . . . ?
C83 C79 C80 C81 5.1(8) . . . . ?
Rh4 C79 C80 C81 63.9(5) . . . . ?
C84 C79 C80 C85 -1.3(13) . . . . ?
C83 C79 C80 C85 -179.3(7) . . . . ?
Rh4 C79 C80 C85 -120.5(8) . . . . ?
C84 C79 C80 Rh4 119.2(8) . . . . ?
C83 C79 C80 Rh4 -58.8(5) . . . . ?
C79 C80 C81 C82 -4.0(8) . . . . ?
C85 C80 C81 C82 -179.8(7) . . . . ?
Rh4 C80 C81 C82 59.9(6) . . . . ?
C79 C80 C81 C86 177.2(7) . . . . ?
C85 C80 C81 C86 1.5(11) . . . . ?
Rh4 C80 C81 C86 -118.9(7) . . . . ?
C79 C80 C81 Rh4 -63.9(5) . . . . ?
C85 C80 C81 Rh4 120.4(7) . . . . ?
C80 C81 C82 C87 177.4(8) . . . . ?
C86 C81 C82 C87 -3.9(13) . . . . ?
Rh4 C81 C82 C87 -125.4(9) . . . . ?
C80 C81 C82 C83 1.0(8) . . . . ?
C86 C81 C82 C83 179.8(7) . . . . ?
Rh4 C81 C82 C83 58.3(5) . . . . ?
C80 C81 C82 Rh4 -57.3(5) . . . . ?
C86 C81 C82 Rh4 121.5(8) . . . . ?
C81 C82 C83 C79 2.0(8) . . . . ?
C87 C82 C83 C79 -174.3(8) . . . . ?
Rh4 C82 C83 C79 63.0(5) . . . . ?
C81 C82 C83 C88 175.2(8) . . . . ?
C87 C82 C83 C88 -1.2(14) . . . . ?
Rh4 C82 C83 C88 -123.8(9) . . . . ?
C81 C82 C83 Rh4 -61.0(5) . . . . ?
C87 C82 C83 Rh4 122.6(9) . . . . ?
C80 C79 C83 C82 -4.4(8) . . . . ?
C84 C79 C83 C82 177.5(7) . . . . ?
Rh4 C79 C83 C82 -64.0(5) . . . . ?
C80 C79 C83 C88 -177.7(8) . . . . ?
C84 C79 C83 C88 4.2(13) . . . . ?
Rh4 C79 C83 C88 122.7(9) . . . . ?
C80 C79 C83 Rh4 59.6(5) . . . . ?
C84 C79 C83 Rh4 -118.5(8) . . . . ?
C93 C89 C90 C91 -4.3(9) . . . . ?
C94 C89 C90 C91 -176.6(10) . . . . ?
Rh5 C89 C90 C91 57.3(6) . . . . ?
C93 C89 C90 C95 179.5(8) . . . . ?
C94 C89 C90 C95 7.3(16) . . . . ?
Rh5 C89 C90 C95 -118.9(9) . . . . ?
C93 C89 C90 Rh5 -61.6(6) . . . . ?
C94 C89 C90 Rh5 126.1(12) . . . . ?
C89 C90 C91 C96 179.8(8) . . . . ?
C95 C90 C91 C96 -3.8(13) . . . . ?
Rh5 C90 C91 C96 -122.2(8) . . . . ?
C89 C90 C91 C92 5.3(9) . . . . ?
C95 C90 C91 C92 -178.3(8) . . . . ?
Rh5 C90 C91 C92 63.3(5) . . . . ?
C89 C90 C91 Rh5 -58.1(6) . . . . ?
C95 C90 C91 Rh5 118.3(8) . . . . ?
C96 C91 C92 C93 -178.7(8) . . . . ?
C90 C91 C92 C93 -4.2(9) . . . . ?
Rh5 C91 C92 C93 59.8(6) . . . . ?
C96 C91 C92 C97 4.5(13) . . . . ?
C90 C91 C92 C97 179.1(7) . . . . ?
Rh5 C91 C92 C97 -116.9(8) . . . . ?
C96 C91 C92 Rh5 121.5(8) . . . . ?
C90 C91 C92 Rh5 -64.0(5) . . . . ?
C91 C92 C93 C89 1.7(9) . . . . ?
C97 C92 C93 C89 178.3(8) . . . . ?
Rh5 C92 C93 C89 60.7(6) . . . . ?
C91 C92 C93 C98 -178.1(8) . . . . ?
C97 C92 C93 C98 -1.5(15) . . . . ?
Rh5 C92 C93 C98 -119.1(9) . . . . ?
C91 C92 C93 Rh5 -59.0(5) . . . . ?
C97 C92 C93 Rh5 117.6(8) . . . . ?
C90 C89 C93 C92 1.6(10) . . . . ?
C94 C89 C93 C92 174.1(10) . . . . ?
Rh5 C89 C93 C92 -61.6(6) . . . . ?
C90 C89 C93 C98 -178.5(8) . . . . ?
C94 C89 C93 C98 -6.0(15) . . . . ?
Rh5 C89 C93 C98 118.3(9) . . . . ?
C90 C89 C93 Rh5 63.2(6) . . . . ?
C94 C89 C93 Rh5 -124.3(11) . . . . ?
C103 C99 C100 C101 0.0 . . . . ?
C104 C99 C100 C101 -180.0 . . . . ?
Rh6' C99 C100 C101 56.6(2) . . . . ?
Rh6 C99 C100 C101 61.9(2) . . . . ?
C103 C99 C100 C105 -180.0 . . . . ?
C104 C99 C100 C105 0.0 . . . . ?
Rh6' C99 C100 C105 -123.4(2) . . . . ?
Rh6 C99 C100 C105 -118.1(2) . . . . ?
C103 C99 C100 Rh6 -61.9(2) . . . . ?
C104 C99 C100 Rh6 118.1(2) . . . . ?
Rh6' C99 C100 Rh6 -5.30(19) . . . . ?
C103 C99 C100 Rh6' -56.6(2) . . . . ?
C104 C99 C100 Rh6' 123.4(2) . . . . ?
Rh6 C99 C100 Rh6' 5.30(19) . . . . ?
C99 C100 C101 C102 0.0 . . . . ?
C105 C100 C101 C102 180.0 . . . . ?
Rh6 C100 C101 C102 63.1(2) . . . . ?
Rh6' C100 C101 C102 49.8(2) . . . . ?
C99 C100 C101 C106 -180.0 . . . . ?
C105 C100 C101 C106 0.0 . . . . ?
Rh6 C100 C101 C106 -116.9(2) . . . . ?
Rh6' C100 C101 C106 -130.2(2) . . . . ?
C99 C100 C101 Rh6 -63.1(2) . . . . ?
C105 C100 C101 Rh6 116.9(2) . . . . ?
Rh6' C100 C101 Rh6 -13.27(10) . . . . ?
C99 C100 C101 Rh6' -49.8(2) . . . . ?
C105 C100 C101 Rh6' 130.2(2) . . . . ?
Rh6 C100 C101 Rh6' 13.27(10) . . . . ?
C100 C101 C102 C103 0.0 . . . . ?
C106 C101 C102 C103 180.0 . . . . ?
Rh6 C101 C102 C103 62.52(19) . . . . ?
Rh6' C101 C102 C103 56.73(19) . . . . ?
C100 C101 C102 C107 -180.0 . . . . ?
C106 C101 C102 C107 0.0 . . . . ?
Rh6 C101 C102 C107 -117.44(19) . . . . ?
Rh6' C101 C102 C107 -123.24(19) . . . . ?
C100 C101 C102 Rh6' -56.75(19) . . . . ?
C106 C101 C102 Rh6' 123.25(19) . . . . ?
Rh6 C101 C102 Rh6' 5.80(17) . . . . ?
C100 C101 C102 Rh6 -62.54(19) . . . . ?
C106 C101 C102 Rh6 117.45(19) . . . . ?
Rh6' C101 C102 Rh6 -5.80(17) . . . . ?
C101 C102 C103 C99 0.0 . . . . ?
C107 C102 C103 C99 180.0 . . . . ?
Rh6' C102 C103 C99 70.5(3) . . . . ?
Rh6 C102 C103 C99 61.1(2) . . . . ?
C101 C102 C103 C108 180.0 . . . . ?
C107 C102 C103 C108 0.0 . . . . ?
Rh6' C102 C103 C108 -109.5(3) . . . . ?
Rh6 C102 C103 C108 -119.0(2) . . . . ?
C101 C102 C103 Rh6' -70.5(3) . . . . ?
C107 C102 C103 Rh6' 109.4(3) . . . . ?
Rh6 C102 C103 Rh6' -9.48(17) . . . . ?
C101 C102 C103 Rh6 -61.1(2) . . . . ?
C107 C102 C103 Rh6 118.9(2) . . . . ?
Rh6' C102 C103 Rh6 9.48(17) . . . . ?
C100 C99 C103 C102 0.0 . . . . ?
C104 C99 C103 C102 180.0 . . . . ?
Rh6' C99 C103 C102 -70.5(3) . . . . ?
Rh6 C99 C103 C102 -60.7(2) . . . . ?
C100 C99 C103 C108 -180.0 . . . . ?
C104 C99 C103 C108 0.0 . . . . ?
Rh6' C99 C103 C108 109.6(3) . . . . ?
Rh6 C99 C103 C108 119.3(2) . . . . ?
C100 C99 C103 Rh6' 70.5(3) . . . . ?
C104 C99 C103 Rh6' -109.6(3) . . . . ?
Rh6 C99 C103 Rh6' 9.76(19) . . . . ?
C100 C99 C103 Rh6 60.7(2) . . . . ?
C104 C99 C103 Rh6 -119.3(2) . . . . ?
Rh6' C99 C103 Rh6 -9.76(19) . . . . ?
Rh6 Rh6' C103 C102 54.9(10) . . . . ?
N12 Rh6' C103 C102 -100.2(3) . . . . ?
C99 Rh6' C103 C102 112.70(12) . . . . ?
N18 Rh6' C103 C102 149.4(5) . . . . ?
C101 Rh6' C103 C102 36.84(6) . . . . ?
Rh6 Rh6' C103 C99 -57.8(10) . . . . ?
N12 Rh6' C103 C99 147.1(4) . . . . ?
C102 Rh6' C103 C99 -112.70(12) . . . . ?
N18 Rh6' C103 C99 36.7(4) . . . . ?
C101 Rh6' C103 C99 -75.86(12) . . . . ?
Rh6 Rh6' C103 C108 178.6(10) . . . . ?
N12 Rh6' C103 C108 23.4(4) . . . . ?
C102 Rh6' C103 C108 123.63(9) . . . . ?
C99 Rh6' C103 C108 -123.67(9) . . . . ?
N18 Rh6' C103 C108 -87.0(4) . . . . ?
C101 Rh6' C103 C108 160.5 . . . . ?
N12 Rh6' C103 Rh6 -155.2(12) . . . . ?
C102 Rh6' C103 Rh6 -54.9(10) . . . . ?
C99 Rh6' C103 Rh6 57.8(10) . . . . ?
N18 Rh6' C103 Rh6 94.5(11) . . . . ?
C101 Rh6' C103 Rh6 -18.1(10) . . . . ?
C113 C109 C110 C111 0.0 . . . . ?
C114 C109 C110 C111 180.0 . . . . ?
Rh6' C109 C110 C111 61.9(2) . . . . ?
Rh6 C109 C110 C111 72.1(2) . . . . ?
C113 C109 C110 C115 180.0 . . . . ?
C114 C109 C110 C115 0.0 . . . . ?
Rh6' C109 C110 C115 -118.1(2) . . . . ?
Rh6 C109 C110 C115 -107.9(2) . . . . ?
C113 C109 C110 Rh6 -72.1(2) . . . . ?
C114 C109 C110 Rh6 107.9(2) . . . . ?
Rh6' C109 C110 Rh6 -10.19(15) . . . . ?
C113 C109 C110 Rh6' -61.9(2) . . . . ?
C114 C109 C110 Rh6' 118.1(2) . . . . ?
Rh6 C109 C110 Rh6' 10.19(15) . . . . ?
C109 C110 C111 C112 0.0 . . . . ?
C115 C110 C111 C112 -180.0 . . . . ?
Rh6 C110 C111 C112 73.0(2) . . . . ?
Rh6' C110 C111 C112 59.6(2) . . . . ?
C109 C110 C111 C116 180.0 . . . . ?
C115 C110 C111 C116 0.0 . . . . ?
Rh6 C110 C111 C116 -107.0(2) . . . . ?
Rh6' C110 C111 C116 -120.4(2) . . . . ?
C109 C110 C111 Rh6' -59.6(2) . . . . ?
C115 C110 C111 Rh6' 120.4(2) . . . . ?
Rh6 C110 C111 Rh6' 13.34(10) . . . . ?
C109 C110 C111 Rh6 -73.0(2) . . . . ?
C115 C110 C111 Rh6 107.0(2) . . . . ?
Rh6' C110 C111 Rh6 -13.34(10) . . . . ?
C110 C111 C112 C113 0.0 . . . . ?
C116 C111 C112 C113 -180.0 . . . . ?
Rh6' C111 C112 C113 60.19(18) . . . . ?
Rh6 C111 C112 C113 62.12(16) . . . . ?
C110 C111 C112 C117 180.0 . . . . ?
C116 C111 C112 C117 0.0 . . . . ?
Rh6' C111 C112 C117 -119.82(18) . . . . ?
Rh6 C111 C112 C117 -117.89(17) . . . . ?
C110 C111 C112 Rh6' -60.20(18) . . . . ?
C116 C111 C112 Rh6' 119.82(18) . . . . ?
Rh6 C111 C112 Rh6' 1.92(17) . . . . ?
C110 C111 C112 Rh6 -62.12(16) . . . . ?
C116 C111 C112 Rh6 117.90(16) . . . . ?
Rh6' C111 C112 Rh6 -1.92(17) . . . . ?
C111 C112 C113 C109 0.0 . . . . ?
C117 C112 C113 C109 -180.0 . . . . ?
Rh6' C112 C113 C109 62.9(2) . . . . ?
Rh6 C112 C113 C109 55.64(19) . . . . ?
C111 C112 C113 C118 -180.0 . . . . ?
C117 C112 C113 C118 0.0 . . . . ?
Rh6' C112 C113 C118 -117.1(2) . . . . ?
Rh6 C112 C113 C118 -124.35(19) . . . . ?
C111 C112 C113 Rh6' -62.9(2) . . . . ?
C117 C112 C113 Rh6' 117.1(2) . . . . ?
Rh6 C112 C113 Rh6' -7.22(16) . . . . ?
C111 C112 C113 Rh6 -55.64(19) . . . . ?
C117 C112 C113 Rh6 124.37(19) . . . . ?
Rh6' C112 C113 Rh6 7.22(16) . . . . ?
C110 C109 C113 C112 0.0 . . . . ?
C114 C109 C113 C112 -180.0 . . . . ?
Rh6' C109 C113 C112 -64.0(2) . . . . ?
Rh6 C109 C113 C112 -60.92(19) . . . . ?
C110 C109 C113 C118 180.0 . . . . ?
C114 C109 C113 C118 0.0 . . . . ?
Rh6' C109 C113 C118 116.0(2) . . . . ?
Rh6 C109 C113 C118 119.07(19) . . . . ?
C110 C109 C113 Rh6' 64.0(2) . . . . ?
C114 C109 C113 Rh6' -116.0(2) . . . . ?
Rh6 C109 C113 Rh6' 3.05(19) . . . . ?
C110 C109 C113 Rh6 60.93(19) . . . . ?
C114 C109 C113 Rh6 -119.06(19) . . . . ?
Rh6' C109 C113 Rh6 -3.05(19) . . . . ?
O5 S1 C123 F3 58.2(9) . . . . ?
O7 S1 C123 F3 -70.4(9) . . . . ?
O6 S1 C123 F3 176.4(8) . . . . ?
O5 S1 C123 F1 -176.5(7) . . . . ?
O7 S1 C123 F1 54.9(9) . . . . ?
O6 S1 C123 F1 -58.3(9) . . . . ?
O5 S1 C123 F2 -61.5(7) . . . . ?
O7 S1 C123 F2 169.8(7) . . . . ?
O6 S1 C123 F2 56.6(7) . . . . ?
O9 S2 C124 F4 -49.5(8) . . . . ?
O8 S2 C124 F4 -172.6(6) . . . . ?
O10 S2 C124 F4 66.1(7) . . . . ?
O9 S2 C124 F5 72.9(7) . . . . ?
O8 S2 C124 F5 -50.3(7) . . . . ?
O10 S2 C124 F5 -171.5(6) . . . . ?
O9 S2 C124 F6 -170.3(7) . . . . ?
O8 S2 C124 F6 66.6(7) . . . . ?
O10 S2 C124 F6 -54.6(7) . . . . ?
O11 S3 C125 F9 -50.2(14) . . . . ?
O12 S3 C125 F9 64.8(14) . . . . ?
O13 S3 C125 F9 -169.1(15) . . . . ?
O11 S3 C125 F7 78.0(12) . . . . ?
O12 S3 C125 F7 -167.0(11) . . . . ?
O13 S3 C125 F7 -41.0(14) . . . . ?
O11 S3 C125 F8 -172.9(12) . . . . ?
O12 S3 C125 F8 -57.9(13) . . . . ?
O13 S3 C125 F8 68.1(14) . . . . ?
O14 S4 C126 F11 59.5(16) . . . . ?
O15 S4 C126 F11 -161.4(12) . . . . ?
O16 S4 C126 F11 -51.2(13) . . . . ?
O14 S4 C126 F12 164.7(13) . . . . ?
O15 S4 C126 F12 -56.2(15) . . . . ?
O16 S4 C126 F12 54.0(13) . . . . ?
O14 S4 C126 F10 -67.8(13) . . . . ?
O15 S4 C126 F10 71.3(12) . . . . ?
O16 S4 C126 F10 -178.5(11) . . . . ?

_refine_diff_density_max         2.794
_refine_diff_density_min         -1.206
_refine_diff_density_rms         0.162

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1475483'
_audit_update_record             
;
2016-04-21 deposited with the CCDC.
2016-07-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C166 H228 Cl16 F24 N24 O43 Rh8 S8'
_chemical_formula_weight         5350.67

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           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   17.9390(7)
_cell_length_b                   33.1198(13)
_cell_length_c                   36.5625(16)
_cell_angle_alpha                90
_cell_angle_beta                 103.848(2)
_cell_angle_gamma                90
_cell_volume                     21091.7(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9928
_cell_measurement_theta_min      2.94
_cell_measurement_theta_max      68.37

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.685
_exptl_crystal_F_000             10848
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    8.387
_shelx_estimated_absorpt_T_min   0.134
_shelx_estimated_absorpt_T_max   0.285
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.455
_exptl_absorpt_correction_T_max  0.753
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(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            58929
_diffrn_reflns_av_unetI/netI     0.0728
_diffrn_reflns_av_R_equivalents  0.0714
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_theta_min         2.489
_diffrn_reflns_theta_max         67.999
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.982
_reflns_number_total             18856
_reflns_number_gt                15604
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

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

_refine_special_details          
; 
 One triflate anion and one pentamehtylcyclopentadienyl 
 ligand were disordered and they were divided into two parts 
 (65:35 for anion and 50:50 for Cp*). O8 was refined 
 isotropically and other non-hydrogen atoms were refined 
 anisotropically. 40 ISOR, 14 DELU, 1 SIMU and 25 DFIX 
 instructions were used to restrain anions and Cp* fragments 
 so that there were 315 restraints in the data. Hydrogen of 
 methanol and watermolecules 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)+(0.1037P)²+2021.8409P] 
 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         18856
_refine_ls_number_parameters     1245
_refine_ls_number_restraints     315
_refine_ls_R_factor_all          0.1590
_refine_ls_R_factor_gt           0.1470
_refine_ls_wR_factor_ref         0.3591
_refine_ls_wR_factor_gt          0.3532
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.795 0.099 0.250 778.0 295.6
2 0.791 -0.099 0.750 778.5 293.7
3 0.819 0.184 0.519 16.4 4.1
4 0.181 0.184 0.981 16.4 1.9
5 0.000 0.179 0.750 7.2 -0.2
6 0.432 0.401 0.750 778.5 293.7
7 0.319 0.316 0.019 16.4 4.2
8 0.681 0.316 0.481 16.4 2.9
9 0.500 0.321 0.250 7.2 -0.2
10 0.500 0.599 0.250 778.1 295.5
11 0.319 0.684 0.519 16.4 4.1
12 0.681 0.684 0.981 16.4 1.9
13 0.500 0.679 0.750 7.2 -0.2
14 0.819 0.816 0.019 16.4 4.2
15 0.181 0.816 0.481 16.4 2.9
16 0.000 0.821 0.250 7.2 -0.2
_platon_squeeze_details          
; 
 In asymmetric unit of this data, there were disordered 
 anions and solvents (half of a triflate anion, four 
 dichloromethane and one water molecules) which could not be 
 restrained properly. Therefore, SQUEEZE algorithm was used 
 to omit them. 
;

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.25196(6) 0.96630(3) 0.15830(3) 0.0318(3) Uani 1 1 d . . . . .
Rh2 Rh 0.15097(6) 0.75050(3) 0.10949(3) 0.0287(3) Uani 1 1 d . . . . .
Rh3 Rh 0.33089(6) 0.74824(4) 0.36069(3) 0.0346(3) Uani 1 1 d . . . . .
Rh4 Rh 0.26415(7) 0.96431(4) 0.40587(4) 0.0428(3) Uani 1 1 d . . . . .
N1 N -0.1464(7) 0.9488(4) 0.1120(4) 0.038(3) Uani 1 1 d . . . . .
N2 N 0.1295(6) 0.9057(3) 0.1283(4) 0.031(3) Uani 1 1 d . . . . .
N3 N 0.2100(7) 0.9074(4) 0.1378(3) 0.034(3) Uani 1 1 d . . . . .
N4 N 0.1909(7) 0.8082(3) 0.1290(3) 0.025(2) Uani 1 1 d . . . . .
N5 N 0.2217(7) 0.8100(4) 0.1683(4) 0.035(3) Uani 1 1 d . . . . .
N6 N 0.2861(7) 0.7643(4) 0.3045(4) 0.037(3) Uani 1 1 d . . . . .
N7 N 0.2511(7) 0.9502(4) 0.2141(4) 0.032(3) Uani 1 1 d . . . . .
N8 N 0.2925(7) 0.9056(4) 0.3480(3) 0.032(3) Uani 1 1 d . . . . .
N9 N 0.2947(7) 0.9070(4) 0.3876(3) 0.033(3) Uani 1 1 d . . . . .
N10 N 0.3034(7) 0.8054(3) 0.3781(3) 0.026(2) Uani 1 1 d . . . . .
N11 N 0.2308(7) 0.8075(3) 0.3863(4) 0.032(3) Uani 1 1 d . . . . .
N12 N -0.0409(7) 0.7669(3) 0.3842(4) 0.027(3) Uani 1 1 d . . . . .
O1 O 0.1340(6) 0.9711(3) 0.1516(3) 0.039(3) Uani 1 1 d . . . . .
O2 O 0.1769(6) 0.7429(3) 0.1677(3) 0.036(2) Uani 1 1 d . . . . .
O3 O 0.2501(7) 0.9716(3) 0.3485(3) 0.037(3) Uani 1 1 d . . . . .
O4 O 0.2163(5) 0.7440(3) 0.3610(2) 0.0208(18) Uani 1 1 d . . . . .
C1 C -0.1110(10) 0.9196(5) 0.0970(5) 0.043(4) Uani 1 1 d . . . . .
H1 H -0.1425 0.9015 0.0798 0.052 Uiso 1 1 calc R U . . .
C2 C -0.0339(9) 0.9137(4) 0.1044(5) 0.034(3) Uani 1 1 d . . . . .
H2 H -0.0128 0.8915 0.0938 0.041 Uiso 1 1 calc R U . . .
C3 C 0.0134(9) 0.9414(4) 0.1280(4) 0.032(3) Uani 1 1 d . . . . .
C4 C -0.0237(10) 0.9715(5) 0.1433(5) 0.042(4) Uani 1 1 d . . . . .
H4 H 0.0056 0.9913 0.1593 0.050 Uiso 1 1 calc R U . . .
C5 C -0.1000(10) 0.9727(5) 0.1357(5) 0.044(4) Uani 1 1 d . . . . .
H5 H -0.1227 0.9925 0.1485 0.053 Uiso 1 1 calc R U . . .
C6 C 0.0974(8) 0.9389(4) 0.1365(4) 0.031(3) Uani 1 1 d . . . . .
C7 C 0.2437(8) 0.8755(4) 0.1321(4) 0.030(3) Uani 1 1 d . . . . .
C8 C 0.2003(8) 0.8413(4) 0.1117(4) 0.028(3) Uani 1 1 d . . . . .
C9 C 0.2084(9) 0.7771(4) 0.1844(4) 0.028(3) Uani 1 1 d . . . . .
C10 C 0.2325(12) 0.7399(6) 0.2833(5) 0.054(5) Uani 1 1 d . . . . .
H10 H 0.2108 0.7194 0.2957 0.065 Uiso 1 1 calc R U . . .
C11 C 0.2070(10) 0.7433(4) 0.2443(4) 0.038(4) Uani 1 1 d . . . . .
H11 H 0.1713 0.7243 0.2306 0.046 Uiso 1 1 calc R U . . .
C12 C 0.2339(9) 0.7743(5) 0.2256(4) 0.034(3) Uani 1 1 d . . . . .
C13 C 0.2834(9) 0.8019(5) 0.2476(4) 0.038(4) Uani 1 1 d . . . . .
H13 H 0.3006 0.8247 0.2361 0.045 Uiso 1 1 calc R U . . .
C14 C 0.3074(9) 0.7964(5) 0.2854(4) 0.038(4) Uani 1 1 d . . . . .
H14 H 0.3410 0.8160 0.2995 0.046 Uiso 1 1 calc R U . . .
C15 C 0.3290(9) 0.8701(5) 0.1434(5) 0.042(4) Uani 1 1 d . . . . .
H15A H 0.3449 0.8516 0.1258 0.062 Uiso 1 1 calc R U . . .
H15B H 0.3438 0.8588 0.1689 0.062 Uiso 1 1 calc R U . . .
H15C H 0.3542 0.8962 0.1430 0.062 Uiso 1 1 calc R U . . .
C16 C 0.1712(10) 0.8474(5) 0.0705(5) 0.042(4) Uani 1 1 d . . . . .
H16A H 0.1325 0.8268 0.0604 0.063 Uiso 1 1 calc R U . . .
H16B H 0.2138 0.8452 0.0582 0.063 Uiso 1 1 calc R U . . .
H16C H 0.1480 0.8743 0.0658 0.063 Uiso 1 1 calc R U . . .
C17 C 0.2970(9) 0.9234(4) 0.2335(5) 0.036(3) Uani 1 1 d . . . . .
H17 H 0.3264 0.9069 0.2209 0.043 Uiso 1 1 calc R U . . .
C18 C 0.3053(9) 0.9175(5) 0.2733(5) 0.035(3) Uani 1 1 d . . . . .
H18 H 0.3377 0.8969 0.2865 0.042 Uiso 1 1 calc R U . . .
C19 C 0.2626(9) 0.9439(4) 0.2924(4) 0.032(3) Uani 1 1 d . . . . .
C20 C 0.2143(10) 0.9742(5) 0.2712(5) 0.044(4) Uani 1 1 d . . . . .
H20 H 0.1865 0.9929 0.2826 0.052 Uiso 1 1 calc R U . . .
C21 C 0.2105(9) 0.9745(5) 0.2325(5) 0.042(4) Uani 1 1 d . . . . .
H21 H 0.1765 0.9934 0.2177 0.051 Uiso 1 1 calc R U . . .
C22 C 0.2719(8) 0.9408(5) 0.3329(4) 0.032(3) Uani 1 1 d . . . . .
C23 C 0.3139(9) 0.8734(5) 0.4052(4) 0.035(3) Uani 1 1 d . . . . .
C24 C 0.3427(8) 0.8393(4) 0.3838(5) 0.032(3) Uani 1 1 d . . . . .
C25 C 0.1909(8) 0.7766(4) 0.3755(4) 0.029(3) Uani 1 1 d . . . . .
C26 C 0.0062(10) 0.7960(5) 0.4034(5) 0.041(4) Uani 1 1 d . . . . .
H26 H -0.0129 0.8138 0.4193 0.049 Uiso 1 1 calc R U . . .
C27 C 0.0788(10) 0.8002(5) 0.4004(5) 0.041(4) Uani 1 1 d . . . . .
H27 H 0.1087 0.8222 0.4124 0.049 Uiso 1 1 calc R U . . .
C28 C 0.1107(8) 0.7727(5) 0.3798(4) 0.032(3) Uani 1 1 d . . . . .
C29 C 0.0655(8) 0.7439(4) 0.3599(3) 0.026(3) Uani 1 1 d . . . . .
H29 H 0.0845 0.7272 0.3430 0.031 Uiso 1 1 calc R U . . .
C30 C -0.0064(10) 0.7389(5) 0.3639(5) 0.042(4) Uani 1 1 d . . . . .
H30 H -0.0349 0.7160 0.3528 0.051 Uiso 1 1 calc R U . . .
C31 C 0.3198(11) 0.8682(6) 0.4455(5) 0.048(4) Uani 1 1 d . . . . .
H31A H 0.3716 0.8756 0.4596 0.073 Uiso 1 1 calc R U . . .
H31B H 0.3099 0.8399 0.4506 0.073 Uiso 1 1 calc R U . . .
H31C H 0.2821 0.8855 0.4532 0.073 Uiso 1 1 calc R U . . .
C32 C 0.4190(9) 0.8446(6) 0.3762(6) 0.050(5) Uani 1 1 d . . . . .
H32A H 0.4563 0.8512 0.3997 0.075 Uiso 1 1 calc R U . . .
H32B H 0.4171 0.8665 0.3580 0.075 Uiso 1 1 calc R U . . .
H32C H 0.4343 0.8195 0.3658 0.075 Uiso 1 1 calc R U . . .
C33 C 0.3056(10) 0.9852(5) 0.1147(5) 0.045(4) Uani 1 1 d . . . . .
C34 C 0.2561(10) 1.0156(5) 0.1199(6) 0.048(4) Uani 1 1 d . . . . .
C35 C 0.2737(12) 1.0283(5) 0.1597(6) 0.069(6) Uani 1 1 d D U . . .
C36 C 0.3459(10) 1.0082(6) 0.1736(7) 0.060(5) Uani 1 1 d D U . . .
C37 C 0.3619(11) 0.9801(6) 0.1472(6) 0.051(5) Uani 1 1 d . U . . .
C38 C 0.3024(15) 0.9629(7) 0.0767(6) 0.066(6) Uani 1 1 d . . . . .
H38A H 0.3410 0.9745 0.0648 0.099 Uiso 1 1 calc R U . . .
H38B H 0.2513 0.9662 0.0600 0.099 Uiso 1 1 calc R U . . .
H38C H 0.3131 0.9341 0.0816 0.099 Uiso 1 1 calc R U . . .
C39 C 0.1805(15) 1.0283(8) 0.0933(7) 0.084(8) Uani 1 1 d . . . . .
H39A H 0.1887 1.0333 0.0682 0.126 Uiso 1 1 calc R U . . .
H39B H 0.1617 1.0531 0.1028 0.126 Uiso 1 1 calc R U . . .
H39C H 0.1425 1.0068 0.0920 0.126 Uiso 1 1 calc R U . . .
C40 C 0.2470(18) 1.0615(7) 0.1787(10) 0.102(10) Uani 1 1 d . . . . .
H40A H 0.2490 1.0538 0.2048 0.152 Uiso 1 1 calc R U . . .
H40B H 0.1940 1.0680 0.1658 0.152 Uiso 1 1 calc R U . . .
H40C H 0.2798 1.0851 0.1784 0.152 Uiso 1 1 calc R U . . .
C41 C 0.3962(13) 1.0131(8) 0.2139(6) 0.071(7) Uani 1 1 d . . . . .
H41A H 0.4350 1.0340 0.2140 0.107 Uiso 1 1 calc R U . . .
H41B H 0.4217 0.9875 0.2224 0.107 Uiso 1 1 calc R U . . .
H41C H 0.3639 1.0210 0.2308 0.107 Uiso 1 1 calc R U . . .
C42 C 0.4364(12) 0.9578(7) 0.1539(9) 0.081(8) Uani 1 1 d . . . . .
H42A H 0.4315 0.9351 0.1362 0.122 Uiso 1 1 calc R U . . .
H42B H 0.4498 0.9474 0.1798 0.122 Uiso 1 1 calc R U . . .
H42C H 0.4769 0.9761 0.1502 0.122 Uiso 1 1 calc R U . . .
C43 C 0.2158(9) 0.7378(4) 0.0669(4) 0.032(3) Uani 1 1 d . . . . .
C44 C 0.2396(10) 0.7115(5) 0.0999(6) 0.046(4) Uani 1 1 d . . . . .
C45 C 0.1734(10) 0.6866(5) 0.1025(5) 0.040(4) Uani 1 1 d . . . . .
C46 C 0.1124(11) 0.6993(5) 0.0724(6) 0.048(4) Uani 1 1 d . . . . .
C47 C 0.1358(9) 0.7334(5) 0.0516(4) 0.033(3) Uani 1 1 d . . . . .
C48 C 0.2647(12) 0.7675(7) 0.0507(6) 0.062(6) Uani 1 1 d . . . . .
H48A H 0.2963 0.7525 0.0368 0.093 Uiso 1 1 calc R U . . .
H48B H 0.2981 0.7826 0.0712 0.093 Uiso 1 1 calc R U . . .
H48C H 0.2312 0.7862 0.0335 0.093 Uiso 1 1 calc R U . . .
C49 C 0.3165(12) 0.7088(7) 0.1247(6) 0.065(6) Uani 1 1 d . . . . .
H49A H 0.3196 0.6850 0.1409 0.097 Uiso 1 1 calc R U . . .
H49B H 0.3270 0.7331 0.1403 0.097 Uiso 1 1 calc R U . . .
H49C H 0.3545 0.7065 0.1095 0.097 Uiso 1 1 calc R U . . .
C50 C 0.1753(15) 0.6581(6) 0.1315(6) 0.064(6) Uani 1 1 d . . . . .
H50A H 0.1609 0.6314 0.1204 0.096 Uiso 1 1 calc R U . . .
H50B H 0.1390 0.6661 0.1464 0.096 Uiso 1 1 calc R U . . .
H50C H 0.2272 0.6569 0.1479 0.096 Uiso 1 1 calc R U . . .
C51 C 0.0326(12) 0.6835(7) 0.0641(6) 0.067(7) Uani 1 1 d . . . . .
H51A H 0.0243 0.6654 0.0423 0.101 Uiso 1 1 calc R U . . .
H51B H -0.0036 0.7061 0.0584 0.101 Uiso 1 1 calc R U . . .
H51C H 0.0245 0.6688 0.0860 0.101 Uiso 1 1 calc R U . . .
C52 C 0.0895(13) 0.7498(9) 0.0163(6) 0.073(7) Uani 1 1 d . . . . .
H52A H 0.0433 0.7625 0.0209 0.110 Uiso 1 1 calc R U . . .
H52B H 0.0747 0.7279 -0.0020 0.110 Uiso 1 1 calc R U . . .
H52C H 0.1195 0.7699 0.0064 0.110 Uiso 1 1 calc R U . . .
C53 C 0.4486(9) 0.7341(5) 0.3911(6) 0.047(5) Uani 1 1 d . . . . .
C54 C 0.3972(11) 0.7199(5) 0.4080(5) 0.052(5) Uani 1 1 d D . . . .
C55 C 0.3565(11) 0.6894(4) 0.3828(5) 0.051(5) Uani 1 1 d D . . . .
C56 C 0.3789(15) 0.6900(7) 0.3492(8) 0.076(7) Uani 1 1 d . . . . .
C57 C 0.4353(12) 0.7217(9) 0.3541(8) 0.084(9) Uani 1 1 d . . . . .
C58 C 0.5145(11) 0.7625(7) 0.4074(6) 0.064(6) Uani 1 1 d . . . . .
H58A H 0.4970 0.7834 0.4224 0.097 Uiso 1 1 calc R U . . .
H58B H 0.5325 0.7752 0.3869 0.097 Uiso 1 1 calc R U . . .
H58C H 0.5566 0.7472 0.4235 0.097 Uiso 1 1 calc R U . . .
C59 C 0.3979(15) 0.7292(10) 0.4467(7) 0.092(9) Uani 1 1 d . . . . .
H59A H 0.4369 0.7126 0.4635 0.138 Uiso 1 1 calc R U . . .
H59B H 0.3473 0.7233 0.4513 0.138 Uiso 1 1 calc R U . . .
H59C H 0.4100 0.7578 0.4516 0.138 Uiso 1 1 calc R U . . .
C60 C 0.2955(15) 0.6614(6) 0.3910(7) 0.079(8) Uani 1 1 d . . . . .
H60A H 0.2651 0.6501 0.3673 0.119 Uiso 1 1 calc R U . . .
H60B H 0.2617 0.6766 0.4035 0.119 Uiso 1 1 calc R U . . .
H60C H 0.3202 0.6394 0.4074 0.119 Uiso 1 1 calc R U . . .
C61 C 0.344(2) 0.6649(11) 0.3135(9) 0.123(14) Uani 1 1 d . . . . .
H61A H 0.3040 0.6472 0.3183 0.185 Uiso 1 1 calc R U . . .
H61B H 0.3848 0.6484 0.3071 0.185 Uiso 1 1 calc R U . . .
H61C H 0.3226 0.6830 0.2925 0.185 Uiso 1 1 calc R U . . .
C62 C 0.4800(18) 0.7335(12) 0.3239(9) 0.119(12) Uani 1 1 d . U . . .
H62A H 0.4437 0.7433 0.3012 0.179 Uiso 1 1 calc R U . . .
H62B H 0.5072 0.7098 0.3177 0.179 Uiso 1 1 calc R U . . .
H62C H 0.5171 0.7549 0.3340 0.179 Uiso 1 1 calc R U . . .
C77 C 0.3339(19) 0.3495(8) 0.5371(8) 0.091(9) Uani 1 1 d . . . . .
C63 C 0.3376(7) 1.0156(3) 0.4170(3) 0.057(10) Uani 0.50(2) 1 d G U P A 1
C64 C 0.2641(6) 1.0275(3) 0.4191(3) 0.061(7) Uani 0.50(2) 1 d G U P A 1
C65 C 0.2455(6) 1.0067(3) 0.4489(3) 0.056(5) Uani 0.50(2) 1 d G U P A 1
C66 C 0.3075(6) 0.9819(3) 0.4652(3) 0.076(9) Uani 0.50(2) 1 d G U P A 1
C67 C 0.3645(6) 0.9874(3) 0.4455(3) 0.049(10) Uani 0.50(2) 1 d G U P A 1
C68 C 0.3798(9) 1.0303(3) 0.3893(4) 0.13(2) Uani 0.50(2) 1 d G U P A 1
H68A H 0.3481 1.0500 0.3724 0.189 Uiso 0.50(2) 1 calc R U P A 1
H68B H 0.3915 1.0075 0.3745 0.189 Uiso 0.50(2) 1 calc R U P A 1
H68C H 0.4278 1.0432 0.4027 0.189 Uiso 0.50(2) 1 calc R U P A 1
C69 C 0.2145(7) 1.0572(3) 0.3941(3) 0.079(14) Uani 0.50(2) 1 d G U P A 1
H69A H 0.1606 1.0492 0.3905 0.119 Uiso 0.50(2) 1 calc R U P A 1
H69B H 0.2280 1.0578 0.3697 0.119 Uiso 0.50(2) 1 calc R U P A 1
H69C H 0.2221 1.0840 0.4056 0.119 Uiso 0.50(2) 1 calc R U P A 1
C70 C 0.1727(7) 1.0103(3) 0.4612(4) 0.044(9) Uani 0.50(2) 1 d G U P A 1
H70A H 0.1818 1.0254 0.4848 0.065 Uiso 0.50(2) 1 calc R U P A 1
H70B H 0.1535 0.9833 0.4649 0.065 Uiso 0.50(2) 1 calc R U P A 1
H70C H 0.1345 1.0245 0.4418 0.065 Uiso 0.50(2) 1 calc R U P A 1
C71 C 0.3121(8) 0.9545(3) 0.4978(3) 0.108(13) Uani 0.50(2) 1 d G U P A 1
H71A H 0.3618 0.9406 0.5035 0.162 Uiso 0.50(2) 1 calc R U P A 1
H71B H 0.2707 0.9345 0.4916 0.162 Uiso 0.50(2) 1 calc R U P A 1
H71C H 0.3070 0.9702 0.5197 0.162 Uiso 0.50(2) 1 calc R U P A 1
C72 C 0.4402(6) 0.9669(3) 0.4534(5) 0.11(2) Uani 0.50(2) 1 d G U P A 1
H72A H 0.4523 0.9592 0.4296 0.168 Uiso 0.50(2) 1 calc R U P A 1
H72B H 0.4384 0.9426 0.4685 0.168 Uiso 0.50(2) 1 calc R U P A 1
H72C H 0.4798 0.9852 0.4673 0.168 Uiso 0.50(2) 1 calc R U P A 1
F1 F 0.4006(7) 0.0636(3) 0.5022(3) 0.104(9) Uani 0.65 1 d DG U P A 1
F3 F 0.3537(8) 0.1138(3) 0.4651(3) 0.112(10) Uani 0.65 1 d DG U P A 1
O5 O 0.3984(8) 0.1208(3) 0.5672(3) 0.172(17) Uani 0.65 1 d DG U P A 1
O7 O 0.3565(6) 0.1687(3) 0.5178(3) 0.110(11) Uani 0.65 1 d DG U P A 1
C63' C 0.3618(6) 1.0015(3) 0.4322(4) 0.030(7) Uani 0.50(2) 1 d G U P A 2
C64' C 0.2931(6) 1.0245(3) 0.4224(3) 0.061(7) Uani 0.50(2) 1 d G U P A 2
C65' C 0.2431(6) 1.0105(3) 0.4445(3) 0.056(5) Uani 0.50(2) 1 d G . P A 2
C66' C 0.2809(6) 0.9788(3) 0.4679(3) 0.069(9) Uani 0.50(2) 1 d G U P A 2
C67' C 0.3543(6) 0.9732(3) 0.4603(3) 0.025(6) Uani 0.50(2) 1 d G U P A 2
C68' C 0.4307(8) 1.0061(3) 0.4155(5) 0.091(17) Uani 0.50(2) 1 d G U P A 2
H68D H 0.4135 1.0094 0.3882 0.137 Uiso 0.50(2) 1 calc R U P A 2
H68E H 0.4632 0.9821 0.4213 0.137 Uiso 0.50(2) 1 calc R U P A 2
H68F H 0.4601 1.0300 0.4264 0.137 Uiso 0.50(2) 1 calc R U P A 2
C69' C 0.2761(8) 1.0581(3) 0.3936(3) 0.112(18) Uani 0.50(2) 1 d G U P A 2
H69D H 0.2248 1.0689 0.3923 0.169 Uiso 0.50(2) 1 calc R U P A 2
H69E H 0.2783 1.0474 0.3688 0.169 Uiso 0.50(2) 1 calc R U P A 2
H69F H 0.3143 1.0796 0.4009 0.169 Uiso 0.50(2) 1 calc R U P A 2
C70' C 0.1637(6) 1.0265(3) 0.4433(4) 0.087(17) Uani 0.50(2) 1 d G U P A 2
H70D H 0.1298 1.0041 0.4460 0.131 Uiso 0.50(2) 1 calc R U P A 2
H70E H 0.1433 1.0402 0.4192 0.131 Uiso 0.50(2) 1 calc R U P A 2
H70F H 0.1664 1.0458 0.4640 0.131 Uiso 0.50(2) 1 calc R U P A 2
C71' C 0.2488(8) 0.9552(3) 0.4960(3) 0.077(11) Uani 0.50(2) 1 d G U P A 2
H71D H 0.2116 0.9719 0.5049 0.115 Uiso 0.50(2) 1 calc R U P A 2
H71E H 0.2906 0.9475 0.5175 0.115 Uiso 0.50(2) 1 calc R U P A 2
H71F H 0.2233 0.9308 0.4839 0.115 Uiso 0.50(2) 1 calc R U P A 2
C72' C 0.4138(6) 0.9426(3) 0.4788(4) 0.075(13) Uani 0.50(2) 1 d G U P A 2
H72D H 0.4489 0.9549 0.5007 0.113 Uiso 0.50(2) 1 calc R U P A 2
H72E H 0.4428 0.9336 0.4608 0.113 Uiso 0.50(2) 1 calc R U P A 2
H72F H 0.3883 0.9193 0.4871 0.113 Uiso 0.50(2) 1 calc R U P A 2
F1' F 0.3295(8) 0.1302(3) 0.4680(3) 0.15(2) Uani 0.35 1 d DG U P A 2
F3' F 0.4200(8) 0.0784(3) 0.4836(3) 0.13(2) Uani 0.35 1 d DG U P A 2
O5' O 0.3621(8) 0.1411(3) 0.5560(3) 0.15(3) Uani 0.35 1 d DG U P A 2
O7' O 0.4384(8) 0.0969(3) 0.5672(3) 0.044(8) Uani 0.35 1 d DG U P A 2
C73 C 0.3678(9) 0.1008(5) 0.4979(4) 0.058(5) Uani 1 1 d D U . . .
C75 C 0.5058(16) 0.4294(8) 0.4993(6) 0.073(7) Uani 1 1 d . U . . .
C74 C 0.0905(13) 0.5982(9) 0.4021(7) 0.099(8) Uani 1 1 d D U . . .
C79 C 0.402(2) 0.3608(10) 0.2945(11) 0.114(13) Uani 1 1 d D . . . .
C78 C 0.375(2) 0.3607(10) 0.1896(11) 0.124(13) Uani 1 1 d . U . . .
O15 O 0.0435(19) 0.3514(11) 0.2206(8) 0.081(9) Uani 0.5 1 d D U P . .
F12 F 0.090(2) 0.2972(14) 0.2842(12) 0.124(12) Uani 0.5 1 d . U P . .
F2 F 0.3001(8) 0.0835(4) 0.5001(4) 0.086(4) Uani 1 1 d . . . . .
F4 F 0.1588(17) 0.5813(11) 0.4148(8) 0.229(17) Uani 1 1 d D U . . .
F5 F 0.1208(14) 0.6334(9) 0.4194(8) 0.181(11) Uani 1 1 d D U . . .
F6 F 0.0483(14) 0.5929(6) 0.4267(6) 0.134(7) Uani 1 1 d D U . . .
F7 F 0.4334(15) 0.4245(8) 0.4960(9) 0.176(11) Uani 1 1 d . U . . .
F8 F 0.5275(18) 0.4566(8) 0.5252(7) 0.187(12) Uani 1 1 d . . . . .
F9 F 0.5114(15) 0.4498(6) 0.4695(6) 0.143(9) Uani 1 1 d . . . . .
O19 O 0.1912(11) 0.7259(7) 0.4768(4) 0.099(7) Uani 1 1 d . . . . .
O6 O 0.4789(8) 0.1456(5) 0.5274(4) 0.068(4) Uani 1 1 d . . . . .
O8 O 0.1216(18) 0.6140(15) 0.3426(9) 0.212(19) Uani 1 1 d . . . . .
O9 O 0.020(3) 0.5723(13) 0.3375(14) 0.30(3) Uani 1 1 d . . . . .
O10 O -0.0012(19) 0.6358(11) 0.3498(9) 0.199(17) Uani 1 1 d . . . . .
O11 O 0.5216(15) 0.3626(6) 0.4711(5) 0.121(8) Uani 1 1 d D . . . .
O12 O 0.6315(13) 0.3904(12) 0.5042(13) 0.23(2) Uani 1 1 d D . . . .
O13 O 0.543(2) 0.3670(10) 0.5401(6) 0.23(2) Uani 1 1 d D . . . .
O17 O 0.3932(15) 0.3225(6) 0.5515(7) 0.121(8) Uani 1 1 d . . . . .
O21 O 0.4275(16) 0.3973(9) 0.2828(7) 0.144(10) Uani 1 1 d D . . . .
O18 O 0.4111(15) 0.3945(9) 0.2063(8) 0.140(9) Uani 1 1 d . . . . .
O20 O 0.0000 0.733(2) 0.2500 0.25(3) Uani 1 2 d S T P . .
S1 S 0.4107(3) 0.13320(16) 0.53444(15) 0.0584(13) Uani 1 1 d D U . . .
S2 S 0.0537(6) 0.6045(4) 0.3570(3) 0.141(4) Uani 1 1 d . U . . .
S3 S 0.5557(6) 0.3819(3) 0.5050(2) 0.114(3) Uani 1 1 d D . . . .
S4 S 0.0000 0.3543(4) 0.2500 0.093(3) Uani 1 2 d DS T P . .
C76 C 0.010(3) 0.3048(10) 0.2709(15) 0.075(13) Uani 0.5 1 d D U P . .
F10 F -0.0114(17) 0.3164(11) 0.3028(9) 0.090(9) Uani 0.5 1 d . U P . .
F11 F -0.0337(19) 0.2793(10) 0.2500(11) 0.097(9) Uani 0.5 1 d . U P . .
O14 O 0.049(2) 0.3843(11) 0.2703(11) 0.098(12) Uani 0.5 1 d D U P . .
O16 O -0.0760(9) 0.3622(8) 0.2353(7) 0.046(6) Uani 0.5 1 d D U P . .


_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 O1 2.078(11) . ?
Rh1 C35 2.089(17) . ?
Rh1 N7 2.112(13) . ?
Rh1 C33 2.142(16) . ?
Rh1 C36 2.151(18) . ?
Rh1 C37 2.156(17) . ?
Rh1 N3 2.160(13) . ?
Rh1 C34 2.168(17) . ?
Rh2 O2 2.082(11) . ?
Rh2 N4 2.104(10) . ?
Rh2 N12 2.114(12) 2 ?
Rh2 C44 2.143(15) . ?
Rh2 C47 2.144(14) . ?
Rh2 C46 2.179(17) . ?
Rh2 C45 2.180(15) . ?
Rh2 C43 2.195(13) . ?
Rh3 O4 2.063(9) . ?
Rh3 C54 2.073(17) . ?
Rh3 N6 2.089(15) . ?
Rh3 N10 2.093(11) . ?
Rh3 C55 2.117(15) . ?
Rh3 C57 2.13(2) . ?
Rh3 C53 2.188(16) . ?
Rh3 C56 2.19(2) . ?
Rh4 O3 2.067(10) . ?
Rh4 C64' 2.112(9) . ?
Rh4 N1 2.119(13) 2 ?
Rh4 N9 2.127(12) . ?
Rh4 C63 2.130(10) . ?
Rh4 C64 2.149(9) . ?
Rh4 C67 2.161(10) . ?
Rh4 C63' 2.168(10) . ?
Rh4 C65' 2.176(9) . ?
Rh4 C65 2.194(9) . ?
Rh4 C66 2.201(9) . ?
Rh4 C67' 2.263(9) . ?
N1 C5 1.32(2) . ?
N1 C1 1.35(2) . ?
N1 Rh4 2.119(13) 2 ?
N2 C6 1.311(19) . ?
N2 N3 1.403(17) . ?
N3 C7 1.26(2) . ?
N4 C8 1.296(18) . ?
N4 N5 1.411(18) . ?
N5 C9 1.287(19) . ?
N6 C10 1.35(2) . ?
N6 C14 1.38(2) . ?
N7 C17 1.30(2) . ?
N7 C21 1.37(2) . ?
N8 C22 1.30(2) . ?
N8 N9 1.439(17) . ?
N9 C23 1.29(2) . ?
N10 C24 1.318(18) . ?
N10 N11 1.405(17) . ?
N11 C25 1.256(19) . ?
N12 C26 1.36(2) . ?
N12 C30 1.419(18) . ?
N12 Rh2 2.113(12) 2 ?
O1 C6 1.303(18) . ?
O2 C9 1.344(16) . ?
O3 C22 1.272(18) . ?
O4 C25 1.330(16) . ?
C1 C2 1.36(2) . ?
C1 H1 0.9500 . ?
C2 C3 1.40(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.39(2) . ?
C3 C6 1.46(2) . ?
C4 C5 1.33(2) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C7 C8 1.47(2) . ?
C7 C15 1.50(2) . ?
C8 C16 1.49(2) . ?
C9 C12 1.47(2) . ?
C10 C11 1.39(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.38(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.39(2) . ?
C13 C14 1.36(2) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.44(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.45(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.43(2) . ?
C19 C22 1.46(2) . ?
C20 C21 1.40(3) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C23 C31 1.46(2) . ?
C23 C24 1.53(2) . ?
C24 C32 1.47(2) . ?
C25 C28 1.49(2) . ?
C26 C27 1.34(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.39(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.35(2) . ?
C29 C30 1.34(2) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C37 1.37(3) . ?
C33 C34 1.39(3) . ?
C33 C38 1.56(3) . ?
C34 C35 1.48(3) . ?
C34 C39 1.53(3) . ?
C35 C36 1.436(18) . ?
C35 C40 1.44(3) . ?
C36 C37 1.42(3) . ?
C36 C41 1.54(3) . ?
C37 C42 1.50(3) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C47 1.42(2) . ?
C43 C44 1.47(3) . ?
C43 C48 1.53(2) . ?
C44 C49 1.46(3) . ?
C44 C45 1.47(2) . ?
C45 C50 1.41(3) . ?
C45 C46 1.42(3) . ?
C46 C47 1.48(2) . ?
C46 C51 1.48(2) . ?
C47 C52 1.46(3) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.31(3) . ?
C53 C57 1.38(3) . ?
C53 C58 1.52(3) . ?
C54 C55 1.443(17) . ?
C54 C59 1.45(3) . ?
C55 C56 1.38(3) . ?
C55 C60 1.52(3) . ?
C56 C57 1.44(4) . ?
C56 C61 1.55(4) . ?
C57 C62 1.56(4) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C77 O17 1.39(3) . ?
C63 C67 1.3963 . ?
C63 C64 1.3963 . ?
C63 C68 1.4841 . ?
C64 C65 1.3963 . ?
C64 C69 1.4845 . ?
C65 C66 1.3963 . ?
C65 C70 1.4844 . ?
C66 C67 1.3965 . ?
C66 C71 1.4843 . ?
C67 C72 1.4845 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
F1 C73 1.358(13) . ?
F3 C73 1.243(13) . ?
O5 S1 1.335(10) . ?
O7 S1 1.553(10) . ?
C63' C64' 1.4210 . ?
C63' C67' 1.4214 . ?
C63' C68' 1.5106 . ?
C64' C65' 1.4212 . ?
C64' C69' 1.5109 . ?
C65' C66' 1.4209 . ?
C65' C70' 1.5109 . ?
C66' C67' 1.4213 . ?
C66' C71' 1.5109 . ?
C67' C72' 1.5107 . ?
C68' H68D 0.9800 . ?
C68' H68E 0.9800 . ?
C68' H68F 0.9800 . ?
C69' H69D 0.9800 . ?
C69' H69E 0.9800 . ?
C69' H69F 0.9800 . ?
C70' H70D 0.9800 . ?
C70' H70E 0.9800 . ?
C70' H70F 0.9800 . ?
C71' H71D 0.9800 . ?
C71' H71E 0.9800 . ?
C71' H71F 0.9800 . ?
C72' H72D 0.9800 . ?
C72' H72E 0.9800 . ?
C72' H72F 0.9800 . ?
F1' C73 1.503(12) . ?
F3' C73 1.391(14) . ?
O5' S1 1.332(10) . ?
O7' S1 1.684(10) . ?
C73 F2 1.36(2) . ?
C73 S1 1.743(18) . ?
C75 F7 1.29(3) . ?
C75 F8 1.30(3) . ?
C75 F9 1.31(3) . ?
C75 S3 1.80(3) . ?
C74 F6 1.319(18) . ?
C74 F4 1.326(18) . ?
C74 F5 1.375(18) . ?
C74 S2 1.64(3) . ?
C79 O21 1.394(19) . ?
C78 O18 1.36(4) . ?
O15 F10 1.47(5) 2 ?
O15 S4 1.476(17) . ?
O15 O16 1.62(4) 2 ?
O15 C76 1.89(5) 2 ?
F12 C76 1.41(6) . ?
F12 F11 1.52(5) 2 ?
O6 S1 1.373(14) . ?
O8 S2 1.47(3) . ?
O9 S2 1.35(3) . ?
O10 S2 1.41(3) . ?
O11 S3 1.401(16) . ?
O12 S3 1.396(18) . ?
O13 S3 1.440(18) . ?
S4 O16 1.365(15) . ?
S4 O16 1.365(15) 2 ?
S4 O14 1.416(18) 2 ?
S4 O14 1.416(18) . ?
S4 O15 1.477(17) 2 ?
S4 C76 1.800(19) . ?
S4 C76 1.800(19) 2 ?
C76 F11 1.28(5) 2 ?
C76 F11 1.28(6) . ?
C76 F10 1.37(6) . ?
C76 C76 1.48(11) 2 ?
C76 O15 1.89(5) 2 ?
F10 O15 1.47(5) 2 ?
F11 F11 1.21(6) 2 ?
F11 C76 1.28(5) 2 ?
F11 F12 1.52(5) 2 ?
O14 O16 0.92(4) 2 ?
O16 O14 0.92(4) 2 ?
O16 O15 1.62(4) 2 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Rh1 C35 96.2(7) . . ?
O1 Rh1 N7 83.7(5) . . ?
C35 Rh1 N7 105.6(7) . . ?
O1 Rh1 C33 121.1(6) . . ?
C35 Rh1 C33 67.4(8) . . ?
N7 Rh1 C33 154.2(6) . . ?
O1 Rh1 C36 134.0(7) . . ?
C35 Rh1 C36 39.6(5) . . ?
N7 Rh1 C36 95.7(7) . . ?
C33 Rh1 C36 62.7(8) . . ?
O1 Rh1 C37 156.1(6) . . ?
C35 Rh1 C37 67.8(8) . . ?
N7 Rh1 C37 117.0(7) . . ?
C33 Rh1 C37 37.3(7) . . ?
C36 Rh1 C37 38.5(8) . . ?
O1 Rh1 N3 76.5(5) . . ?
C35 Rh1 N3 160.7(7) . . ?
N7 Rh1 N3 91.4(5) . . ?
C33 Rh1 N3 100.8(6) . . ?
C36 Rh1 N3 149.2(7) . . ?
C37 Rh1 N3 112.6(6) . . ?
O1 Rh1 C34 93.3(6) . . ?
C35 Rh1 C34 40.5(8) . . ?
N7 Rh1 C34 145.7(6) . . ?
C33 Rh1 C34 37.5(7) . . ?
C36 Rh1 C34 62.3(8) . . ?
C37 Rh1 C34 62.9(7) . . ?
N3 Rh1 C34 121.2(6) . . ?
O2 Rh2 N4 77.8(4) . . ?
O2 Rh2 N12 84.5(5) . 2 ?
N4 Rh2 N12 88.9(4) . 2 ?
O2 Rh2 C44 95.9(6) . . ?
N4 Rh2 C44 113.4(5) . . ?
N12 Rh2 C44 157.3(5) 2 . ?
O2 Rh2 C47 157.2(5) . . ?
N4 Rh2 C47 121.8(5) . . ?
N12 Rh2 C47 105.9(5) 2 . ?
C44 Rh2 C47 66.6(7) . . ?
O2 Rh2 C46 120.1(6) . . ?
N4 Rh2 C46 161.7(6) . . ?
N12 Rh2 C46 95.9(6) 2 . ?
C44 Rh2 C46 64.2(7) . . ?
C47 Rh2 C46 40.0(6) . . ?
O2 Rh2 C45 90.0(5) . . ?
N4 Rh2 C45 149.7(6) . . ?
N12 Rh2 C45 117.7(5) 2 . ?
C44 Rh2 C45 39.7(6) . . ?
C47 Rh2 C45 67.2(6) . . ?
C46 Rh2 C45 37.9(7) . . ?
O2 Rh2 C43 132.5(6) . . ?
N4 Rh2 C43 102.7(4) . . ?
N12 Rh2 C43 142.6(6) 2 . ?
C44 Rh2 C43 39.5(7) . . ?
C47 Rh2 C43 38.1(6) . . ?
C46 Rh2 C43 63.4(6) . . ?
C45 Rh2 C43 65.7(6) . . ?
O4 Rh3 C54 109.8(6) . . ?
O4 Rh3 N6 82.7(4) . . ?
C54 Rh3 N6 160.8(7) . . ?
O4 Rh3 N10 75.6(4) . . ?
C54 Rh3 N10 106.5(6) . . ?
N6 Rh3 N10 90.4(5) . . ?
O4 Rh3 C55 93.5(6) . . ?
C54 Rh3 C55 40.3(5) . . ?
N6 Rh3 C55 127.3(6) . . ?
N10 Rh3 C55 139.6(6) . . ?
O4 Rh3 C57 151.1(9) . . ?
C54 Rh3 C57 64.2(10) . . ?
N6 Rh3 C57 97.7(8) . . ?
N10 Rh3 C57 133.1(9) . . ?
C55 Rh3 C57 63.1(10) . . ?
O4 Rh3 C53 145.5(6) . . ?
C54 Rh3 C53 35.8(7) . . ?
N6 Rh3 C53 130.6(7) . . ?
N10 Rh3 C53 107.9(6) . . ?
C55 Rh3 C53 61.0(7) . . ?
C57 Rh3 C53 37.1(8) . . ?
O4 Rh3 C56 112.3(7) . . ?
C54 Rh3 C56 65.8(9) . . ?
N6 Rh3 C56 96.3(8) . . ?
N10 Rh3 C56 170.2(8) . . ?
C55 Rh3 C56 37.3(9) . . ?
C57 Rh3 C56 38.8(10) . . ?
C53 Rh3 C56 62.2(8) . . ?
O3 Rh4 C64' 98.2(4) . . ?
O3 Rh4 N1 81.1(5) . 2 ?
C64' Rh4 N1 118.4(5) . 2 ?
O3 Rh4 N9 76.3(4) . . ?
C64' Rh4 N9 150.2(5) . . ?
N1 Rh4 N9 90.0(5) 2 . ?
O3 Rh4 C63 91.2(5) . . ?
N1 Rh4 C63 141.1(5) 2 . ?
N9 Rh4 C63 125.3(5) . . ?
O3 Rh4 C64 96.3(4) . . ?
N1 Rh4 C64 104.6(5) 2 . ?
N9 Rh4 C64 162.6(5) . . ?
C63 Rh4 C64 38.09(15) . . ?
O3 Rh4 C67 121.2(5) . . ?
N1 Rh4 C67 154.2(5) 2 . ?
N9 Rh4 C67 106.9(4) . . ?
C63 Rh4 C67 37.97(16) . . ?
C64 Rh4 C67 63.2(2) . . ?
O3 Rh4 C63' 105.9(5) . . ?
C64' Rh4 C63' 38.75(15) . . ?
N1 Rh4 C63' 156.1(4) 2 . ?
N9 Rh4 C63' 113.8(4) . . ?
O3 Rh4 C65' 125.4(4) . . ?
C64' Rh4 C65' 38.67(14) . . ?
N1 Rh4 C65' 93.2(4) 2 . ?
N9 Rh4 C65' 158.3(5) . . ?
C63' Rh4 C65' 63.9(2) . . ?
O3 Rh4 C65 130.7(4) . . ?
N1 Rh4 C65 93.7(4) 2 . ?
N9 Rh4 C65 153.0(5) . . ?
C63 Rh4 C65 63.0(2) . . ?
C64 Rh4 C65 37.49(14) . . ?
C67 Rh4 C65 62.5(2) . . ?
O3 Rh4 C66 154.0(4) . . ?
N1 Rh4 C66 117.3(5) 2 . ?
N9 Rh4 C66 119.2(4) . . ?
C63 Rh4 C66 62.9(2) . . ?
C64 Rh4 C66 62.6(2) . . ?
C67 Rh4 C66 37.32(15) . . ?
C65 Rh4 C66 37.05(14) . . ?
O3 Rh4 C67' 140.0(5) . . ?
C64' Rh4 C67' 63.3(2) . . ?
N1 Rh4 C67' 138.7(5) 2 . ?
N9 Rh4 C67' 102.0(4) . . ?
C63' Rh4 C67' 37.35(16) . . ?
C65' Rh4 C67' 62.4(2) . . ?
C5 N1 C1 114.6(14) . . ?
C5 N1 Rh4 118.9(11) . 2 ?
C1 N1 Rh4 125.6(12) . 2 ?
C6 N2 N3 113.1(12) . . ?
C7 N3 N2 115.6(13) . . ?
C7 N3 Rh1 132.3(11) . . ?
N2 N3 Rh1 112.1(9) . . ?
C8 N4 N5 113.3(11) . . ?
C8 N4 Rh2 132.6(10) . . ?
N5 N4 Rh2 113.7(8) . . ?
C9 N5 N4 111.0(12) . . ?
C10 N6 C14 114.7(15) . . ?
C10 N6 Rh3 117.8(12) . . ?
C14 N6 Rh3 127.4(10) . . ?
C17 N7 C21 118.3(14) . . ?
C17 N7 Rh1 123.4(10) . . ?
C21 N7 Rh1 117.1(11) . . ?
C22 N8 N9 109.5(12) . . ?
C23 N9 N8 114.5(12) . . ?
C23 N9 Rh4 132.1(10) . . ?
N8 N9 Rh4 113.4(9) . . ?
C24 N10 N11 114.5(11) . . ?
C24 N10 Rh3 131.5(10) . . ?
N11 N10 Rh3 114.0(8) . . ?
C25 N11 N10 112.4(11) . . ?
C26 N12 C30 115.9(13) . . ?
C26 N12 Rh2 127.3(9) . 2 ?
C30 N12 Rh2 115.2(10) . 2 ?
C6 O1 Rh1 112.6(9) . . ?
C9 O2 Rh2 109.2(9) . . ?
C22 O3 Rh4 112.6(10) . . ?
C25 O4 Rh3 112.7(8) . . ?
N1 C1 C2 125.4(17) . . ?
N1 C1 H1 117.3 . . ?
C2 C1 H1 117.3 . . ?
C1 C2 C3 117.9(15) . . ?
C1 C2 H2 121.0 . . ?
C3 C2 H2 121.0 . . ?
C4 C3 C2 116.1(15) . . ?
C4 C3 C6 121.5(15) . . ?
C2 C3 C6 122.4(14) . . ?
C5 C4 C3 120.5(18) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
N1 C5 C4 125.1(17) . . ?
N1 C5 H5 117.4 . . ?
C4 C5 H5 117.4 . . ?
O1 C6 N2 125.4(13) . . ?
O1 C6 C3 115.6(13) . . ?
N2 C6 C3 119.0(13) . . ?
N3 C7 C8 120.8(14) . . ?
N3 C7 C15 123.8(14) . . ?
C8 C7 C15 115.4(13) . . ?
N4 C8 C7 121.3(13) . . ?
N4 C8 C16 123.7(13) . . ?
C7 C8 C16 115.0(13) . . ?
N5 C9 O2 127.6(14) . . ?
N5 C9 C12 118.3(13) . . ?
O2 C9 C12 114.0(12) . . ?
N6 C10 C11 123.6(17) . . ?
N6 C10 H10 118.2 . . ?
C11 C10 H10 118.2 . . ?
C12 C11 C10 119.9(14) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C11 C12 C13 116.8(14) . . ?
C11 C12 C9 119.6(13) . . ?
C13 C12 C9 123.5(14) . . ?
C14 C13 C12 120.3(15) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C13 C14 N6 124.2(15) . . ?
C13 C14 H14 117.9 . . ?
N6 C14 H14 117.9 . . ?
C7 C15 H15A 109.5 . . ?
C7 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C7 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C8 C16 H16A 109.5 . . ?
C8 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C8 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N7 C17 C18 122.9(14) . . ?
N7 C17 H17 118.5 . . ?
C18 C17 H17 118.5 . . ?
C17 C18 C19 117.9(14) . . ?
C17 C18 H18 121.1 . . ?
C19 C18 H18 121.1 . . ?
C20 C19 C18 119.1(15) . . ?
C20 C19 C22 120.6(14) . . ?
C18 C19 C22 120.3(14) . . ?
C21 C20 C19 115.4(15) . . ?
C21 C20 H20 122.3 . . ?
C19 C20 H20 122.3 . . ?
N7 C21 C20 126.3(15) . . ?
N7 C21 H21 116.9 . . ?
C20 C21 H21 116.9 . . ?
O3 C22 N8 127.8(14) . . ?
O3 C22 C19 115.2(14) . . ?
N8 C22 C19 116.4(13) . . ?
N9 C23 C31 123.5(15) . . ?
N9 C23 C24 117.5(14) . . ?
C31 C23 C24 118.4(15) . . ?
N10 C24 C32 124.0(14) . . ?
N10 C24 C23 118.3(13) . . ?
C32 C24 C23 117.0(14) . . ?
N11 C25 O4 124.0(13) . . ?
N11 C25 C28 122.1(13) . . ?
O4 C25 C28 113.8(12) . . ?
C27 C26 N12 121.9(14) . . ?
C27 C26 H26 119.1 . . ?
N12 C26 H26 119.1 . . ?
C26 C27 C28 120.7(16) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
C29 C28 C27 119.0(14) . . ?
C29 C28 C25 118.4(13) . . ?
C27 C28 C25 122.2(14) . . ?
C30 C29 C28 119.8(14) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C29 C30 N12 121.8(15) . . ?
C29 C30 H30 119.1 . . ?
N12 C30 H30 119.1 . . ?
C23 C31 H31A 109.5 . . ?
C23 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C23 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C24 C32 H32A 109.5 . . ?
C24 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C24 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C37 C33 C34 109.7(18) . . ?
C37 C33 C38 124.9(19) . . ?
C34 C33 C38 125.2(19) . . ?
C37 C33 Rh1 71.9(10) . . ?
C34 C33 Rh1 72.3(10) . . ?
C38 C33 Rh1 126.6(12) . . ?
C33 C34 C35 110.4(17) . . ?
C33 C34 C39 128(2) . . ?
C35 C34 C39 119.9(19) . . ?
C33 C34 Rh1 70.2(10) . . ?
C35 C34 Rh1 66.9(10) . . ?
C39 C34 Rh1 117.2(13) . . ?
C36 C35 C40 124(2) . . ?
C36 C35 C34 100.3(18) . . ?
C40 C35 C34 132(2) . . ?
C36 C35 Rh1 72.6(10) . . ?
C40 C35 Rh1 132.8(16) . . ?
C34 C35 Rh1 72.6(10) . . ?
C37 C36 C35 112.1(19) . . ?
C37 C36 C41 123(2) . . ?
C35 C36 C41 124(2) . . ?
C37 C36 Rh1 70.9(11) . . ?
C35 C36 Rh1 67.9(10) . . ?
C41 C36 Rh1 124.0(14) . . ?
C33 C37 C36 106.2(18) . . ?
C33 C37 C42 130(2) . . ?
C36 C37 C42 122(2) . . ?
C33 C37 Rh1 70.8(10) . . ?
C36 C37 Rh1 70.6(10) . . ?
C42 C37 Rh1 133.4(13) . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C34 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C34 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C36 C41 H41A 109.5 . . ?
C36 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C36 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C37 C42 H42A 109.5 . . ?
C37 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C37 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C47 C43 C44 109.4(13) . . ?
C47 C43 C48 122.2(16) . . ?
C44 C43 C48 128.3(16) . . ?
C47 C43 Rh2 69.0(8) . . ?
C44 C43 Rh2 68.3(8) . . ?
C48 C43 Rh2 127.1(11) . . ?
C49 C44 C43 126.4(17) . . ?
C49 C44 C45 125.7(19) . . ?
C43 C44 C45 107.9(15) . . ?
C49 C44 Rh2 124.2(12) . . ?
C43 C44 Rh2 72.2(9) . . ?
C45 C44 Rh2 71.5(9) . . ?
C50 C45 C46 131.0(18) . . ?
C50 C45 C44 123.3(19) . . ?
C46 C45 C44 105.6(15) . . ?
C50 C45 Rh2 122.2(12) . . ?
C46 C45 Rh2 71.0(9) . . ?
C44 C45 Rh2 68.8(8) . . ?
C45 C46 C47 111.4(15) . . ?
C45 C46 C51 125.6(18) . . ?
C47 C46 C51 122.7(19) . . ?
C45 C46 Rh2 71.1(10) . . ?
C47 C46 Rh2 68.7(9) . . ?
C51 C46 Rh2 123.2(12) . . ?
C43 C47 C52 128.2(16) . . ?
C43 C47 C46 105.1(14) . . ?
C52 C47 C46 124.5(17) . . ?
C43 C47 Rh2 72.9(8) . . ?
C52 C47 Rh2 133.2(13) . . ?
C46 C47 Rh2 71.3(9) . . ?
C43 C48 H48A 109.5 . . ?
C43 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C43 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C44 C49 H49A 109.5 . . ?
C44 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C44 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C45 C50 H50A 109.5 . . ?
C45 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C45 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C46 C51 H51A 109.5 . . ?
C46 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C46 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C47 C52 H52A 109.5 . . ?
C47 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C47 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C53 C57 112.3(19) . . ?
C54 C53 C58 127(2) . . ?
C57 C53 C58 120(2) . . ?
C54 C53 Rh3 67.3(10) . . ?
C57 C53 Rh3 69.3(11) . . ?
C58 C53 Rh3 129.4(11) . . ?
C53 C54 C55 104.7(18) . . ?
C53 C54 C59 123(2) . . ?
C55 C54 C59 131(2) . . ?
C53 C54 Rh3 76.9(11) . . ?
C55 C54 Rh3 71.5(9) . . ?
C59 C54 Rh3 126.2(15) . . ?
C56 C55 C54 110.3(19) . . ?
C56 C55 C60 124.2(19) . . ?
C54 C55 C60 125.5(19) . . ?
C56 C55 Rh3 74.3(13) . . ?
C54 C55 Rh3 68.2(9) . . ?
C60 C55 Rh3 122.5(13) . . ?
C55 C56 C57 104(2) . . ?
C55 C56 C61 127(3) . . ?
C57 C56 C61 129(3) . . ?
C55 C56 Rh3 68.4(11) . . ?
C57 C56 Rh3 68.4(13) . . ?
C61 C56 Rh3 122.7(18) . . ?
C53 C57 C56 107(3) . . ?
C53 C57 C62 128(3) . . ?
C56 C57 C62 124(3) . . ?
C53 C57 Rh3 73.6(12) . . ?
C56 C57 Rh3 72.8(13) . . ?
C62 C57 Rh3 126(2) . . ?
C53 C58 H58A 109.5 . . ?
C53 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C53 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C54 C59 H59A 109.5 . . ?
C54 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C54 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C55 C60 H60A 109.5 . . ?
C55 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C55 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C56 C61 H61A 109.5 . . ?
C56 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C56 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C57 C62 H62A 109.5 . . ?
C57 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C57 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C67 C63 C64 108.0 . . ?
C67 C63 C68 126.0 . . ?
C64 C63 C68 126.0 . . ?
C67 C63 Rh4 72.3(3) . . ?
C64 C63 Rh4 71.7(3) . . ?
C68 C63 Rh4 121.7(3) . . ?
C63 C64 C65 108.0 . . ?
C63 C64 C69 126.0 . . ?
C65 C64 C69 126.0 . . ?
C63 C64 Rh4 70.2(3) . . ?
C65 C64 Rh4 73.0(3) . . ?
C69 C64 Rh4 122.5(3) . . ?
C66 C65 C64 108.0 . . ?
C66 C65 C70 126.0 . . ?
C64 C65 C70 126.0 . . ?
C66 C65 Rh4 71.8(3) . . ?
C64 C65 Rh4 69.5(3) . . ?
C70 C65 Rh4 124.3(3) . . ?
C65 C66 C67 108.0 . . ?
C65 C66 C71 126.0 . . ?
C67 C66 C71 126.0 . . ?
C65 C66 Rh4 71.2(3) . . ?
C67 C66 Rh4 69.8(3) . . ?
C71 C66 Rh4 124.6(3) . . ?
C63 C67 C66 108.0 . . ?
C63 C67 C72 126.0 . . ?
C66 C67 C72 126.0 . . ?
C63 C67 Rh4 69.8(3) . . ?
C66 C67 Rh4 72.9(3) . . ?
C72 C67 Rh4 123.0(3) . . ?
C63 C68 H68A 109.5 . . ?
C63 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C63 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C64 C69 H69A 109.5 . . ?
C64 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C64 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C65 C70 H70A 109.5 . . ?
C65 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C65 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C66 C71 H71A 109.5 . . ?
C66 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C66 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C67 C72 H72A 109.5 . . ?
C67 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C67 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C64' C63' C67' 108.0 . . ?
C64' C63' C68' 126.0 . . ?
C67' C63' C68' 126.0 . . ?
C64' C63' Rh4 68.5(3) . . ?
C67' C63' Rh4 75.0(3) . . ?
C68' C63' Rh4 122.2(3) . . ?
C63' C64' C65' 108.0 . . ?
C63' C64' C69' 126.0 . . ?
C65' C64' C69' 126.0 . . ?
C63' C64' Rh4 72.7(3) . . ?
C65' C64' Rh4 73.1(3) . . ?
C69' C64' Rh4 120.0(3) . . ?
C66' C65' C64' 108.0 . . ?
C66' C65' C70' 126.0 . . ?
C64' C65' C70' 126.0 . . ?
C66' C65' Rh4 74.9(3) . . ?
C64' C65' Rh4 68.2(3) . . ?
C70' C65' Rh4 122.5(3) . . ?
C65' C66' C67' 108.0 . . ?
C65' C66' C71' 126.0 . . ?
C67' C66' C71' 126.0 . . ?
C65' C66' Rh4 67.9(3) . . ?
C67' C66' Rh4 71.5(3) . . ?
C71' C66' Rh4 126.1(3) . . ?
C66' C67' C63' 108.0 . . ?
C66' C67' C72' 126.0 . . ?
C63' C67' C72' 126.0 . . ?
C66' C67' Rh4 71.9(3) . . ?
C63' C67' Rh4 67.7(3) . . ?
C72' C67' Rh4 126.0(2) . . ?
C63' C68' H68D 109.5 . . ?
C63' C68' H68E 109.5 . . ?
H68D C68' H68E 109.5 . . ?
C63' C68' H68F 109.5 . . ?
H68D C68' H68F 109.5 . . ?
H68E C68' H68F 109.5 . . ?
C64' C69' H69D 109.5 . . ?
C64' C69' H69E 109.5 . . ?
H69D C69' H69E 109.5 . . ?
C64' C69' H69F 109.5 . . ?
H69D C69' H69F 109.5 . . ?
H69E C69' H69F 109.5 . . ?
C65' C70' H70D 109.5 . . ?
C65' C70' H70E 109.5 . . ?
H70D C70' H70E 109.5 . . ?
C65' C70' H70F 109.5 . . ?
H70D C70' H70F 109.5 . . ?
H70E C70' H70F 109.5 . . ?
C66' C71' H71D 109.5 . . ?
C66' C71' H71E 109.5 . . ?
H71D C71' H71E 109.5 . . ?
C66' C71' H71F 109.5 . . ?
H71D C71' H71F 109.5 . . ?
H71E C71' H71F 109.5 . . ?
C67' C72' H72D 109.5 . . ?
C67' C72' H72E 109.5 . . ?
H72D C72' H72E 109.5 . . ?
C67' C72' H72F 109.5 . . ?
H72D C72' H72F 109.5 . . ?
H72E C72' H72F 109.5 . . ?
F3 C73 F1 114.2(11) . . ?
F3 C73 F2 102.9(15) . . ?
F1 C73 F2 88.9(13) . . ?
F2 C73 F3' 119.3(15) . . ?
F2 C73 F1' 93.2(12) . . ?
F3' C73 F1' 107.6(9) . . ?
F3 C73 S1 118.4(12) . . ?
F1 C73 S1 111.7(10) . . ?
F2 C73 S1 116.8(12) . . ?
F3' C73 S1 113.8(12) . . ?
F1' C73 S1 101.5(9) . . ?
F7 C75 F8 106(3) . . ?
F7 C75 F9 105(2) . . ?
F8 C75 F9 100(3) . . ?
F7 C75 S3 111(2) . . ?
F8 C75 S3 118.0(19) . . ?
F9 C75 S3 115(2) . . ?
F6 C74 F4 110(3) . . ?
F6 C74 F5 92(2) . . ?
F4 C74 F5 88(2) . . ?
F6 C74 S2 123(2) . . ?
F4 C74 S2 122(2) . . ?
F5 C74 S2 112(2) . . ?
F10 O15 S4 106(2) 2 . ?
F10 O15 O16 138(3) 2 2 ?
S4 O15 O16 52.1(11) . 2 ?
F10 O15 C76 46.1(19) 2 2 ?
S4 O15 C76 63.3(16) . 2 ?
O16 O15 C76 95(2) 2 2 ?
C76 F12 F11 51(3) . 2 ?
O5' S1 O6 142.2(9) . . ?
O5 S1 O6 127.4(9) . . ?
O5 S1 O7 111.3(7) . . ?
O6 S1 O7 101.7(9) . . ?
O5' S1 O7' 81.0(5) . . ?
O6 S1 O7' 102.8(9) . . ?
O5' S1 C73 110.1(8) . . ?
O5 S1 C73 111.2(7) . . ?
O6 S1 C73 106.9(9) . . ?
O7 S1 C73 92.6(6) . . ?
O7' S1 C73 96.1(6) . . ?
O9 S2 O10 106(3) . . ?
O9 S2 O8 107(3) . . ?
O10 S2 O8 112(3) . . ?
O9 S2 C74 117(3) . . ?
O10 S2 C74 112.2(17) . . ?
O8 S2 C74 102.6(17) . . ?
O12 S3 O11 107(2) . . ?
O12 S3 O13 117(2) . . ?
O11 S3 O13 120(2) . . ?
O12 S3 C75 106(2) . . ?
O11 S3 C75 101.4(12) . . ?
O13 S3 C75 103.0(17) . . ?
O16 S4 O16 158(3) . 2 ?
O16 S4 O14 38.8(19) . 2 ?
O16 S4 O14 121(3) 2 2 ?
O16 S4 O14 121(3) . . ?
O16 S4 O14 38.8(19) 2 . ?
O14 S4 O14 91(4) 2 . ?
O16 S4 O15 112.2(18) . . ?
O16 S4 O15 69.3(18) 2 . ?
O14 S4 O15 92(2) 2 . ?
O14 S4 O15 93(2) . . ?
O16 S4 O15 69.3(18) . 2 ?
O16 S4 O15 112.2(18) 2 2 ?
O14 S4 O15 93(2) 2 2 ?
O14 S4 O15 92(2) . 2 ?
O15 S4 O15 173(3) . 2 ?
O16 S4 C76 109(2) . . ?
O16 S4 C76 91(2) 2 . ?
O14 S4 C76 148(3) 2 . ?
O14 S4 C76 115(3) . . ?
O15 S4 C76 103(2) . . ?
O15 S4 C76 70(2) 2 . ?
O16 S4 C76 91(2) . 2 ?
O16 S4 C76 109(2) 2 2 ?
O14 S4 C76 115(3) 2 2 ?
O14 S4 C76 148(3) . 2 ?
O15 S4 C76 70(2) . 2 ?
O15 S4 C76 103(2) 2 2 ?
C76 S4 C76 49(4) . 2 ?
F11 C76 F11 56(4) 2 . ?
F11 C76 F10 154(3) 2 . ?
F11 C76 F10 116(4) . . ?
F11 C76 F12 69(3) 2 . ?
F11 C76 F12 121(4) . . ?
F10 C76 F12 103(4) . . ?
F11 C76 C76 55(3) 2 2 ?
F11 C76 C76 54(3) . 2 ?
F10 C76 C76 145(5) . 2 ?
F12 C76 C76 110(5) . 2 ?
F11 C76 S4 111(3) 2 . ?
F11 C76 S4 111(3) . . ?
F10 C76 S4 95(3) . . ?
F12 C76 S4 107(3) . . ?
C76 C76 S4 65.6(19) 2 . ?
F11 C76 O15 154(4) 2 2 ?
F11 C76 O15 112(4) . 2 ?
F10 C76 O15 51(2) . 2 ?
F12 C76 O15 127(4) . 2 ?
C76 C76 O15 99(3) 2 2 ?
S4 C76 O15 47.1(10) . 2 ?
C76 F10 O15 83(2) . 2 ?
F11 F11 C76 62(3) 2 2 ?
F11 F11 C76 62(3) 2 . ?
C76 F11 C76 71(4) 2 . ?
F11 F11 F12 118(4) 2 2 ?
C76 F11 F12 60(3) 2 2 ?
C76 F11 F12 115(3) . 2 ?
O16 O14 S4 67.6(17) 2 . ?
O14 O16 S4 73.6(17) 2 . ?
O14 O16 O15 108(3) 2 2 ?
S4 O16 O15 58.6(12) . 2 ?

_refine_diff_density_max         3.563
_refine_diff_density_min         -2.298
_refine_diff_density_rms         0.242

_shelxl_version_number           2013-2

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

data_4
_database_code_depnum_ccdc_archive 'CCDC 1475484'
_audit_update_record             
;
2016-04-21 deposited with the CCDC.
2016-07-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H54 Cl5 Ir3 N4 O'
_chemical_formula_weight         1384.74

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'
Cl Cl 0.1484 0.1585 '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      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                   14.562(4)
_cell_length_b                   23.143(6)
_cell_length_c                   14.823(4)
_cell_angle_alpha                90
_cell_angle_beta                 114.904(4)
_cell_angle_gamma                90
_cell_volume                     4530.8(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    4840
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      22.13

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.030
_exptl_crystal_F_000             2632
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    9.121
_shelx_estimated_absorpt_T_min   0.611
_shelx_estimated_absorpt_T_max   0.839
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.664
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32636
_diffrn_reflns_av_unetI/netI     0.0765
_diffrn_reflns_av_R_equivalents  0.0634
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.775
_diffrn_reflns_theta_max         27.339
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             10154
_reflns_number_gt                5814
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

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

_refine_special_details          
; 
 In asymmetric unit of this data, two chlorine atoms and one 
 Cp* fragment were disordered and they were divided into two 
 parts (59:41 for chlorine and 68:32 for Cp* fragment). 32 
 ISOR, 1 DELU and 3 DFIX instructions were used to restrain 
 disordered chlorine atoms and Cp* fragments so that there 
 were 196 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)+(0.0589P)²+5.5991P] 
 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         10154
_refine_ls_number_parameters     568
_refine_ls_number_restraints     196
_refine_ls_R_factor_all          0.1059
_refine_ls_R_factor_gt           0.0445
_refine_ls_wR_factor_ref         0.1269
_refine_ls_wR_factor_gt          0.1011
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_restrained_S_all      0.999
_refine_ls_shift/su_max          0.004
_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 0.87471(3) 0.34530(2) 0.41149(3) 0.05450(14) Uani 1 1 d . . . . .
Ir2 Ir 0.24358(3) 0.48938(2) 0.22513(3) 0.04618(12) Uani 1 1 d . . . . .
Ir3 Ir 0.60612(4) 0.79833(2) 0.60519(3) 0.05692(14) Uani 1 1 d . . . . .
Cl1 Cl 0.9262(3) 0.36461(16) 0.5852(2) 0.0816(10) Uani 1 1 d . . . . .
Cl2 Cl 0.7901(3) 0.25986(14) 0.4300(4) 0.1039(14) Uani 1 1 d . . . . .
Cl3 Cl 0.24003(19) 0.43614(12) 0.36109(19) 0.0581(7) Uani 1 1 d . . . . .
N1 N 0.7372(6) 0.3886(4) 0.3846(6) 0.054(2) Uani 1 1 d . . . . .
N2 N 0.4535(5) 0.5228(3) 0.3597(5) 0.0409(18) Uani 1 1 d . . . . .
N3 N 0.3539(6) 0.5407(4) 0.3321(6) 0.053(2) Uani 1 1 d . . . . .
N4 N 0.5217(6) 0.7257(3) 0.5276(6) 0.0465(19) Uani 1 1 d . . . . .
O1 O 0.3796(5) 0.4460(3) 0.2559(5) 0.0602(19) Uani 1 1 d . . . . .
C1 C 0.7324(8) 0.4362(4) 0.4362(8) 0.049(2) Uani 1 1 d . . . . .
H1 H 0.7932 0.4502 0.4877 0.059 Uiso 1 1 calc R U . . .
C2 C 0.6432(7) 0.4652(4) 0.4171(7) 0.048(2) Uani 1 1 d . . . . .
H2 H 0.6414 0.4974 0.4561 0.058 Uiso 1 1 calc R U . . .
C3 C 0.5588(8) 0.4459(5) 0.3407(8) 0.051(3) Uani 1 1 d . . . . .
C4 C 0.5617(8) 0.3983(5) 0.2826(8) 0.062(3) Uani 1 1 d . . . . .
H4 H 0.5026 0.3856 0.2275 0.074 Uiso 1 1 calc R U . . .
C5 C 0.6521(9) 0.3713(5) 0.3084(9) 0.063(3) Uani 1 1 d . . . . .
H5 H 0.6551 0.3388 0.2706 0.076 Uiso 1 1 calc R U . . .
C6 C 0.4553(8) 0.4737(5) 0.3174(7) 0.052(3) Uani 1 1 d . . . . .
C7 C 0.3356(8) 0.5856(5) 0.3660(8) 0.054(3) Uani 1 1 d . . . . .
H7 H 0.2660 0.5931 0.3485 0.065 Uiso 1 1 calc R U . . .
C8 C 0.4198(8) 0.7236(5) 0.4961(8) 0.061(3) Uani 1 1 d . . . . .
H8 H 0.3872 0.7560 0.5091 0.073 Uiso 1 1 calc R U . . .
C9 C 0.3620(7) 0.6782(5) 0.4474(7) 0.053(3) Uani 1 1 d . . . . .
H9 H 0.2906 0.6797 0.4250 0.063 Uiso 1 1 calc R U . . .
C10 C 0.4076(7) 0.6297(5) 0.4304(6) 0.047(2) Uani 1 1 d . . . . .
C11 C 0.5127(8) 0.6301(5) 0.4682(7) 0.053(3) Uani 1 1 d . . . . .
H11 H 0.5472 0.5966 0.4617 0.064 Uiso 1 1 calc R U . . .
C12 C 0.5675(8) 0.6787(5) 0.5151(7) 0.055(3) Uani 1 1 d . . . . .
H12 H 0.6391 0.6784 0.5387 0.066 Uiso 1 1 calc R U . . .
C13 C 0.8841(13) 0.3242(10) 0.2759(12) 0.116(6) Uani 1 1 d D U . . .
C14 C 0.8890(9) 0.3831(8) 0.2872(10) 0.095(5) Uani 1 1 d D U . . .
C15 C 0.9760(10) 0.3966(6) 0.3782(11) 0.078(4) Uani 1 1 d D . . . .
C16 C 1.0246(8) 0.3433(6) 0.4155(10) 0.067(3) Uani 1 1 d . . . . .
C17 C 0.9673(13) 0.2998(7) 0.3521(16) 0.114(6) Uani 1 1 d D U . . .
C18 C 0.8057(19) 0.2841(13) 0.1961(15) 0.226(13) Uani 1 1 d . U . . .
H18A H 0.7796 0.2559 0.2288 0.339 Uiso 1 1 calc R U . . .
H18B H 0.8385 0.2637 0.1597 0.339 Uiso 1 1 calc R U . . .
H18C H 0.7496 0.3075 0.1496 0.339 Uiso 1 1 calc R U . . .
C19 C 0.980(2) 0.2372(9) 0.348(3) 0.256(14) Uani 1 1 d . U . . .
H19A H 0.9197 0.2206 0.2947 0.385 Uiso 1 1 calc R U . . .
H19B H 0.9897 0.2199 0.4118 0.385 Uiso 1 1 calc R U . . .
H19C H 1.0395 0.2292 0.3350 0.385 Uiso 1 1 calc R U . . .
C20 C 1.1227(12) 0.3377(10) 0.5053(13) 0.144(8) Uani 1 1 d . . . . .
H20A H 1.1788 0.3442 0.4866 0.216 Uiso 1 1 calc R U . . .
H20B H 1.1280 0.2989 0.5334 0.216 Uiso 1 1 calc R U . . .
H20C H 1.1255 0.3665 0.5550 0.216 Uiso 1 1 calc R U . . .
C21 C 1.0243(18) 0.4523(8) 0.425(2) 0.193(12) Uani 1 1 d . . . . .
H21A H 1.0647 0.4466 0.4960 0.290 Uiso 1 1 calc R U . . .
H21B H 0.9717 0.4812 0.4143 0.290 Uiso 1 1 calc R U . . .
H21C H 1.0683 0.4657 0.3937 0.290 Uiso 1 1 calc R U . . .
C22 C 0.8108(16) 0.4230(13) 0.2171(17) 0.231(13) Uani 1 1 d . U . . .
H22A H 0.8301 0.4343 0.1637 0.347 Uiso 1 1 calc R U . . .
H22B H 0.8061 0.4576 0.2531 0.347 Uiso 1 1 calc R U . . .
H22C H 0.7451 0.4034 0.1884 0.347 Uiso 1 1 calc R U . . .
C33 C 0.7177(11) 0.8450(6) 0.7264(8) 0.069(4) Uani 1 1 d . . . . .
C34 C 0.6200(15) 0.8519(8) 0.7252(11) 0.117(7) Uani 1 1 d . . . . .
C35 C 0.5890(10) 0.7912(6) 0.7411(9) 0.071(3) Uani 1 1 d . . . . .
C36 C 0.6661(11) 0.7566(6) 0.7455(9) 0.082(4) Uani 1 1 d D . . . .
C37 C 0.7431(10) 0.7849(8) 0.7372(9) 0.089(5) Uani 1 1 d D . . . .
C38 C 0.7931(17) 0.8859(11) 0.7245(14) 0.189(11) Uani 1 1 d . U . . .
H38A H 0.8570 0.8800 0.7832 0.284 Uiso 1 1 calc R U . . .
H38B H 0.7691 0.9254 0.7247 0.284 Uiso 1 1 calc R U . . .
H38C H 0.8038 0.8797 0.6642 0.284 Uiso 1 1 calc R U . . .
C39 C 0.5663(19) 0.9032(10) 0.7275(18) 0.220(13) Uani 1 1 d . U . . .
H39A H 0.5750 0.9105 0.7958 0.330 Uiso 1 1 calc R U . . .
H39B H 0.4941 0.8982 0.6842 0.330 Uiso 1 1 calc R U . . .
H39C H 0.5929 0.9360 0.7041 0.330 Uiso 1 1 calc R U . . .
C40 C 0.4967(11) 0.7728(9) 0.7591(11) 0.132(7) Uani 1 1 d . . . . .
H40A H 0.4710 0.7358 0.7261 0.198 Uiso 1 1 calc R U . . .
H40B H 0.4436 0.8022 0.7321 0.198 Uiso 1 1 calc R U . . .
H40C H 0.5166 0.7687 0.8308 0.198 Uiso 1 1 calc R U . . .
C41 C 0.663(2) 0.6910(8) 0.7565(13) 0.185(12) Uani 1 1 d . . . . .
H41A H 0.7319 0.6761 0.7905 0.277 Uiso 1 1 calc R U . . .
H41B H 0.6296 0.6733 0.6905 0.277 Uiso 1 1 calc R U . . .
H41C H 0.6246 0.6817 0.7955 0.277 Uiso 1 1 calc R U . . .
C42 C 0.8391(16) 0.7533(12) 0.7539(17) 0.190(11) Uani 1 1 d . U . . .
H42A H 0.8517 0.7232 0.8043 0.284 Uiso 1 1 calc R U . . .
H42B H 0.8959 0.7806 0.7768 0.284 Uiso 1 1 calc R U . . .
H42C H 0.8324 0.7354 0.6914 0.284 Uiso 1 1 calc R U . . .
Cl4 Cl 0.7111(10) 0.7815(6) 0.5151(11) 0.070(3) Uani 0.59(4) 1 d . U P A 1
Cl5 Cl 0.4974(8) 0.8552(5) 0.4648(16) 0.093(5) Uani 0.59(4) 1 d . U P A 1
C23 C 0.1016(7) 0.5282(4) 0.1461(6) 0.070(5) Uani 0.676(14) 1 d G U P B 1
C24 C 0.1727(8) 0.5499(4) 0.1130(7) 0.069(7) Uani 0.676(14) 1 d G U P B 1
C25 C 0.2048(7) 0.5035(4) 0.0714(6) 0.055(5) Uani 0.676(14) 1 d G U P B 1
C26 C 0.1534(6) 0.4533(4) 0.0786(5) 0.043(4) Uani 0.676(14) 1 d G U P B 1
C27 C 0.0896(6) 0.4686(4) 0.1248(6) 0.060(5) Uani 0.676(14) 1 d G U P B 1
C28 C 0.0480(11) 0.5627(7) 0.1951(10) 0.142(12) Uani 0.676(14) 1 d G U P B 1
H28A H 0.0937 0.5925 0.2374 0.213 Uiso 0.676(14) 1 calc R U P B 1
H28B H 0.0275 0.5370 0.2359 0.213 Uiso 0.676(14) 1 calc R U P B 1
H28C H -0.0121 0.5810 0.1441 0.213 Uiso 0.676(14) 1 calc R U P B 1
C29 C 0.2081(13) 0.6113(6) 0.1209(11) 0.143(12) Uani 0.676(14) 1 d G U P B 1
H29A H 0.2484 0.6161 0.0825 0.215 Uiso 0.676(14) 1 calc R U P B 1
H29B H 0.2498 0.6207 0.1908 0.215 Uiso 0.676(14) 1 calc R U P B 1
H29C H 0.1494 0.6371 0.0945 0.215 Uiso 0.676(14) 1 calc R U P B 1
C30 C 0.2802(10) 0.5071(7) 0.0271(10) 0.128(10) Uani 0.676(14) 1 d G U P B 1
H30A H 0.2458 0.5193 -0.0425 0.192 Uiso 0.676(14) 1 calc R U P B 1
H30B H 0.3112 0.4691 0.0306 0.192 Uiso 0.676(14) 1 calc R U P B 1
H30C H 0.3328 0.5352 0.0644 0.192 Uiso 0.676(14) 1 calc R U P B 1
C31 C 0.1646(10) 0.3941(5) 0.0434(8) 0.096(8) Uani 0.676(14) 1 d G U P B 1
H31A H 0.2184 0.3732 0.0975 0.144 Uiso 0.676(14) 1 calc R U P B 1
H31B H 0.1821 0.3974 -0.0134 0.144 Uiso 0.676(14) 1 calc R U P B 1
H31C H 0.1007 0.3730 0.0232 0.144 Uiso 0.676(14) 1 calc R U P B 1
C32 C 0.0212(9) 0.4284(7) 0.1473(10) 0.125(10) Uani 0.676(14) 1 d G U P B 1
H32A H -0.0476 0.4312 0.0944 0.188 Uiso 0.676(14) 1 calc R U P B 1
H32B H 0.0206 0.4392 0.2110 0.188 Uiso 0.676(14) 1 calc R U P B 1
H32C H 0.0457 0.3887 0.1511 0.188 Uiso 0.676(14) 1 calc R U P B 1
Cl4' Cl 0.665(3) 0.8030(15) 0.4868(15) 0.101(9) Uani 0.41(4) 1 d . U P A 2
Cl5' Cl 0.461(3) 0.8558(7) 0.4978(11) 0.103(9) Uani 0.41(4) 1 d . U P A 2
C23' C 0.1307(10) 0.5584(6) 0.1326(10) 0.039(8) Uani 0.324(14) 1 d G U P B 2
C24' C 0.1955(11) 0.5408(7) 0.0891(11) 0.039(9) Uani 0.324(14) 1 d G U P B 2
C25' C 0.1837(14) 0.4807(8) 0.0726(12) 0.052(11) Uani 0.324(14) 1 d G U P B 2
C26' C 0.1116(13) 0.4613(7) 0.1059(13) 0.050(10) Uani 0.324(14) 1 d G U P B 2
C27' C 0.0789(11) 0.5093(7) 0.1430(11) 0.070(5) Uani 0.324(14) 1 d G . P B 2
C28' C 0.1190(17) 0.6188(9) 0.1626(15) 0.057(10) Uani 0.324(14) 1 d G U P B 2
H28D H 0.1814 0.6406 0.1769 0.086 Uiso 0.324(14) 1 calc R U P B 2
H28E H 0.1058 0.6177 0.2221 0.086 Uiso 0.324(14) 1 calc R U P B 2
H28F H 0.0623 0.6376 0.1082 0.086 Uiso 0.324(14) 1 calc R U P B 2
C29' C 0.2648(17) 0.5791(11) 0.0647(18) 0.089(14) Uani 0.324(14) 1 d G U P B 2
H29D H 0.3012 0.6049 0.1210 0.133 Uiso 0.324(14) 1 calc R U P B 2
H29E H 0.2250 0.6021 0.0056 0.133 Uiso 0.324(14) 1 calc R U P B 2
H29F H 0.3136 0.5553 0.0516 0.133 Uiso 0.324(14) 1 calc R U P B 2
C30' C 0.238(2) 0.4441(12) 0.0276(18) 0.13(2) Uani 0.324(14) 1 d G U P B 2
H30D H 0.1995 0.4430 -0.0448 0.199 Uiso 0.324(14) 1 calc R U P B 2
H30E H 0.2455 0.4048 0.0543 0.199 Uiso 0.324(14) 1 calc R U P B 2
H30F H 0.3054 0.4604 0.0438 0.199 Uiso 0.324(14) 1 calc R U P B 2
C31' C 0.076(2) 0.4003(10) 0.102(2) 0.095(14) Uani 0.324(14) 1 d G U P B 2
H31D H 0.0019 0.3995 0.0732 0.142 Uiso 0.324(14) 1 calc R U P B 2
H31E H 0.1027 0.3846 0.1701 0.142 Uiso 0.324(14) 1 calc R U P B 2
H31F H 0.1003 0.3769 0.0619 0.142 Uiso 0.324(14) 1 calc R U P B 2
C32' C 0.0024(16) 0.5083(11) 0.1859(18) 0.079(13) Uani 0.324(14) 1 d G U P B 2
H32D H -0.0614 0.5249 0.1379 0.119 Uiso 0.324(14) 1 calc R U P B 2
H32E H 0.0275 0.5310 0.2474 0.119 Uiso 0.324(14) 1 calc R U P B 2
H32F H -0.0090 0.4683 0.2004 0.119 Uiso 0.324(14) 1 calc R U P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 C15 2.107(11) . ?
Ir1 N1 2.121(8) . ?
Ir1 C14 2.126(12) . ?
Ir1 C13 2.128(13) . ?
Ir1 C16 2.158(10) . ?
Ir1 C17 2.168(14) . ?
Ir1 Cl1 2.401(3) . ?
Ir1 Cl2 2.406(3) . ?
Ir2 C25' 2.062(16) . ?
Ir2 C24 2.083(9) . ?
Ir2 N3 2.088(9) . ?
Ir2 O1 2.092(7) . ?
Ir2 C26' 2.092(16) . ?
Ir2 C23 2.102(8) . ?
Ir2 C25 2.130(8) . ?
Ir2 C27 2.159(8) . ?
Ir2 C26 2.176(7) . ?
Ir2 C24' 2.186(14) . ?
Ir2 C27' 2.233(15) . ?
Ir2 C23' 2.288(13) . ?
Ir3 C34 2.106(12) . ?
Ir3 N4 2.114(8) . ?
Ir3 C36 2.119(13) . ?
Ir3 C35 2.138(12) . ?
Ir3 C33 2.139(10) . ?
Ir3 C37 2.149(14) . ?
Ir3 Cl4' 2.253(17) . ?
Ir3 Cl5 2.407(12) . ?
Ir3 Cl5' 2.44(2) . ?
Ir3 Cl4 2.447(8) . ?
N1 C5 1.338(13) . ?
N1 C1 1.360(13) . ?
N2 C6 1.302(13) . ?
N2 N3 1.395(11) . ?
N3 C7 1.230(13) . ?
N4 C12 1.330(13) . ?
N4 C8 1.355(12) . ?
O1 C6 1.269(11) . ?
C1 C2 1.381(13) . ?
C2 C3 1.349(13) . ?
C3 C4 1.409(15) . ?
C3 C6 1.538(14) . ?
C4 C5 1.360(15) . ?
C7 C10 1.487(15) . ?
C8 C9 1.349(14) . ?
C9 C10 1.380(14) . ?
C10 C11 1.390(14) . ?
C11 C12 1.386(14) . ?
C13 C14 1.37(2) . ?
C13 C17 1.382(16) . ?
C13 C18 1.56(2) . ?
C14 C15 1.443(14) . ?
C14 C22 1.49(2) . ?
C15 C16 1.412(18) . ?
C15 C21 1.49(2) . ?
C16 C17 1.391(19) . ?
C16 C20 1.493(19) . ?
C17 C19 1.47(2) . ?
C33 C34 1.42(2) . ?
C33 C37 1.43(2) . ?
C33 C38 1.459(19) . ?
C34 C39 1.43(2) . ?
C34 C35 1.52(2) . ?
C35 C36 1.358(18) . ?
C35 C40 1.537(18) . ?
C36 C37 1.348(14) . ?
C36 C41 1.53(2) . ?
C37 C42 1.50(2) . ?
C23 C27 1.411(5) . ?
C23 C24 1.411(5) . ?
C23 C28 1.500(5) . ?
C24 C25 1.411(5) . ?
C24 C29 1.500(5) . ?
C25 C26 1.411(5) . ?
C25 C30 1.500(5) . ?
C26 C27 1.411(5) . ?
C26 C31 1.500(5) . ?
C27 C32 1.500(5) . ?
C23' C24' 1.409(9) . ?
C23' C27' 1.409(9) . ?
C23' C28' 1.497(9) . ?
C24' C25' 1.409(9) . ?
C24' C29' 1.497(9) . ?
C25' C26' 1.409(9) . ?
C25' C30' 1.497(9) . ?
C26' C27' 1.409(9) . ?
C26' C31' 1.497(9) . ?
C27' C32' 1.497(9) . ?

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
C15 Ir1 N1 112.9(5) . . ?
C15 Ir1 C14 39.8(4) . . ?
N1 Ir1 C14 94.1(4) . . ?
C15 Ir1 C13 65.1(6) . . ?
N1 Ir1 C13 111.2(6) . . ?
C14 Ir1 C13 37.6(6) . . ?
C15 Ir1 C16 38.6(5) . . ?
N1 Ir1 C16 151.5(4) . . ?
C14 Ir1 C16 64.3(5) . . ?
C13 Ir1 C16 63.6(6) . . ?
C15 Ir1 C17 64.0(6) . . ?
N1 Ir1 C17 148.5(6) . . ?
C14 Ir1 C17 62.9(6) . . ?
C13 Ir1 C17 37.5(5) . . ?
C16 Ir1 C17 37.5(5) . . ?
C15 Ir1 Cl1 102.3(4) . . ?
N1 Ir1 Cl1 87.6(2) . . ?
C14 Ir1 Cl1 138.8(5) . . ?
C13 Ir1 Cl1 160.1(5) . . ?
C16 Ir1 Cl1 96.8(3) . . ?
C17 Ir1 Cl1 124.0(6) . . ?
C15 Ir1 Cl2 158.8(4) . . ?
N1 Ir1 Cl2 85.5(2) . . ?
C14 Ir1 Cl2 132.7(5) . . ?
C13 Ir1 Cl2 99.1(6) . . ?
C16 Ir1 Cl2 122.7(4) . . ?
C17 Ir1 Cl2 94.7(4) . . ?
Cl1 Ir1 Cl2 88.53(15) . . ?
C25' Ir2 N3 136.3(6) . . ?
C24 Ir2 N3 100.8(3) . . ?
C25' Ir2 O1 96.7(5) . . ?
C24 Ir2 O1 127.0(4) . . ?
N3 Ir2 O1 75.7(3) . . ?
C25' Ir2 C26' 39.6(3) . . ?
N3 Ir2 C26' 163.2(5) . . ?
O1 Ir2 C26' 118.9(5) . . ?
C24 Ir2 C23 39.40(17) . . ?
N3 Ir2 C23 116.2(4) . . ?
O1 Ir2 C23 161.0(3) . . ?
C24 Ir2 C25 39.11(17) . . ?
N3 Ir2 C25 119.9(3) . . ?
O1 Ir2 C25 96.2(3) . . ?
C23 Ir2 C25 65.3(3) . . ?
C24 Ir2 C27 65.1(3) . . ?
N3 Ir2 C27 153.3(4) . . ?
O1 Ir2 C27 131.0(3) . . ?
C23 Ir2 C27 38.64(17) . . ?
C25 Ir2 C27 64.3(3) . . ?
C24 Ir2 C26 64.8(3) . . ?
N3 Ir2 C26 157.5(3) . . ?
O1 Ir2 C26 98.7(3) . . ?
C23 Ir2 C26 64.5(3) . . ?
C25 Ir2 C26 38.23(16) . . ?
C27 Ir2 C26 37.98(16) . . ?
C25' Ir2 C24' 38.6(3) . . ?
N3 Ir2 C24' 103.6(5) . . ?
O1 Ir2 C24' 111.6(5) . . ?
C26' Ir2 C24' 64.3(5) . . ?
C25' Ir2 C27' 64.0(5) . . ?
N3 Ir2 C27' 127.0(5) . . ?
O1 Ir2 C27' 156.7(5) . . ?
C26' Ir2 C27' 37.8(3) . . ?
C24' Ir2 C27' 62.1(4) . . ?
C25' Ir2 C23' 62.9(5) . . ?
N3 Ir2 C23' 100.7(4) . . ?
O1 Ir2 C23' 147.2(4) . . ?
C26' Ir2 C23' 62.5(5) . . ?
C24' Ir2 C23' 36.6(3) . . ?
C27' Ir2 C23' 36.3(3) . . ?
C34 Ir3 N4 138.9(7) . . ?
C34 Ir3 C36 65.5(6) . . ?
N4 Ir3 C36 94.4(4) . . ?
C34 Ir3 C35 42.0(6) . . ?
N4 Ir3 C35 100.3(4) . . ?
C36 Ir3 C35 37.2(5) . . ?
C34 Ir3 C33 39.2(6) . . ?
N4 Ir3 C33 157.0(5) . . ?
C36 Ir3 C33 63.4(5) . . ?
C35 Ir3 C33 66.2(4) . . ?
C34 Ir3 C37 66.0(6) . . ?
N4 Ir3 C37 119.0(5) . . ?
C36 Ir3 C37 36.8(4) . . ?
C35 Ir3 C37 64.1(5) . . ?
C33 Ir3 C37 39.0(5) . . ?
C34 Ir3 Cl4' 134.1(8) . . ?
N4 Ir3 Cl4' 86.5(4) . . ?
C36 Ir3 Cl4' 130.7(14) . . ?
C35 Ir3 Cl4' 165.9(12) . . ?
C33 Ir3 Cl4' 103.2(6) . . ?
C37 Ir3 Cl4' 101.9(12) . . ?
C34 Ir3 Cl5 101.7(7) . . ?
N4 Ir3 Cl5 86.8(4) . . ?
C36 Ir3 Cl5 161.2(7) . . ?
C35 Ir3 Cl5 124.1(7) . . ?
C33 Ir3 Cl5 116.1(5) . . ?
C37 Ir3 Cl5 152.5(5) . . ?
C34 Ir3 Cl5' 88.8(6) . . ?
N4 Ir3 Cl5' 86.1(5) . . ?
C36 Ir3 Cl5' 140.8(11) . . ?
C35 Ir3 Cl5' 104.1(10) . . ?
C33 Ir3 Cl5' 114.6(6) . . ?
C37 Ir3 Cl5' 153.0(5) . . ?
Cl4' Ir3 Cl5' 88.5(6) . . ?
C34 Ir3 Cl4 134.0(7) . . ?
N4 Ir3 Cl4 86.0(3) . . ?
C36 Ir3 Cl4 111.7(6) . . ?
C35 Ir3 Cl4 148.1(6) . . ?
C33 Ir3 Cl4 96.3(4) . . ?
C37 Ir3 Cl4 85.4(5) . . ?
Cl5 Ir3 Cl4 87.1(3) . . ?
C5 N1 C1 117.9(9) . . ?
C5 N1 Ir1 118.9(7) . . ?
C1 N1 Ir1 123.0(7) . . ?
C6 N2 N3 110.4(8) . . ?
C7 N3 N2 120.6(9) . . ?
C7 N3 Ir2 124.1(8) . . ?
N2 N3 Ir2 115.1(6) . . ?
C12 N4 C8 117.6(9) . . ?
C12 N4 Ir3 121.0(7) . . ?
C8 N4 Ir3 121.2(7) . . ?
C6 O1 Ir2 111.8(7) . . ?
N1 C1 C2 123.0(10) . . ?
C3 C2 C1 117.2(10) . . ?
C2 C3 C4 121.3(9) . . ?
C2 C3 C6 120.7(9) . . ?
C4 C3 C6 117.9(9) . . ?
C5 C4 C3 117.6(10) . . ?
N1 C5 C4 122.8(11) . . ?
O1 C6 N2 126.7(10) . . ?
O1 C6 C3 115.1(9) . . ?
N2 C6 C3 118.2(9) . . ?
N3 C7 C10 128.8(10) . . ?
C9 C8 N4 123.9(10) . . ?
C8 C9 C10 119.5(9) . . ?
C9 C10 C11 117.0(9) . . ?
C9 C10 C7 114.4(9) . . ?
C11 C10 C7 128.4(10) . . ?
C12 C11 C10 120.7(10) . . ?
N4 C12 C11 121.1(9) . . ?
C14 C13 C17 108.9(15) . . ?
C14 C13 C18 132(2) . . ?
C17 C13 C18 119(2) . . ?
C14 C13 Ir1 71.1(8) . . ?
C17 C13 Ir1 72.8(9) . . ?
C18 C13 Ir1 122.4(12) . . ?
C13 C14 C15 108.0(13) . . ?
C13 C14 C22 123(2) . . ?
C15 C14 C22 129(2) . . ?
C13 C14 Ir1 71.3(8) . . ?
C15 C14 Ir1 69.3(7) . . ?
C22 C14 Ir1 122.3(9) . . ?
C16 C15 C14 106.0(12) . . ?
C16 C15 C21 120.8(16) . . ?
C14 C15 C21 132.5(18) . . ?
C16 C15 Ir1 72.6(7) . . ?
C14 C15 Ir1 70.8(7) . . ?
C21 C15 Ir1 128.3(10) . . ?
C17 C16 C15 108.0(12) . . ?
C17 C16 C20 128.0(16) . . ?
C15 C16 C20 124.0(15) . . ?
C17 C16 Ir1 71.6(7) . . ?
C15 C16 Ir1 68.7(6) . . ?
C20 C16 Ir1 127.1(9) . . ?
C13 C17 C16 109.0(15) . . ?
C13 C17 C19 117(2) . . ?
C16 C17 C19 134(2) . . ?
C13 C17 Ir1 69.7(8) . . ?
C16 C17 Ir1 70.8(7) . . ?
C19 C17 Ir1 127.5(15) . . ?
C34 C33 C37 108.7(12) . . ?
C34 C33 C38 133.2(19) . . ?
C37 C33 C38 118.1(17) . . ?
C34 C33 Ir3 69.2(7) . . ?
C37 C33 Ir3 70.9(7) . . ?
C38 C33 Ir3 128.5(9) . . ?
C33 C34 C39 130(2) . . ?
C33 C34 C35 104.8(12) . . ?
C39 C34 C35 124(2) . . ?
C33 C34 Ir3 71.7(6) . . ?
C39 C34 Ir3 130.5(14) . . ?
C35 C34 Ir3 70.1(7) . . ?
C36 C35 C34 104.9(12) . . ?
C36 C35 C40 126.5(15) . . ?
C34 C35 C40 128.3(15) . . ?
C36 C35 Ir3 70.6(8) . . ?
C34 C35 Ir3 67.8(7) . . ?
C40 C35 Ir3 130.0(9) . . ?
C37 C36 C35 114.4(14) . . ?
C37 C36 C41 123.8(17) . . ?
C35 C36 C41 121.8(16) . . ?
C37 C36 Ir3 72.8(9) . . ?
C35 C36 Ir3 72.2(8) . . ?
C41 C36 Ir3 122.5(10) . . ?
C36 C37 C33 107.2(13) . . ?
C36 C37 C42 120.1(19) . . ?
C33 C37 C42 132.1(16) . . ?
C36 C37 Ir3 70.4(8) . . ?
C33 C37 Ir3 70.1(8) . . ?
C42 C37 Ir3 131.5(11) . . ?
C27 C23 C24 108.0 . . ?
C27 C23 C28 126.0 . . ?
C24 C23 C28 126.0 . . ?
C27 C23 Ir2 72.9(3) . . ?
C24 C23 Ir2 69.6(3) . . ?
C28 C23 Ir2 123.2(3) . . ?
C25 C24 C23 108.0 . . ?
C25 C24 C29 126.0 . . ?
C23 C24 C29 126.0 . . ?
C25 C24 Ir2 72.2(3) . . ?
C23 C24 Ir2 71.0(3) . . ?
C29 C24 Ir2 122.4(3) . . ?
C24 C25 C26 108.0 . . ?
C24 C25 C30 126.0 . . ?
C26 C25 C30 126.0 . . ?
C24 C25 Ir2 68.7(3) . . ?
C26 C25 Ir2 72.7(3) . . ?
C30 C25 Ir2 124.3(3) . . ?
C27 C26 C25 108.0 . . ?
C27 C26 C31 126.0 . . ?
C25 C26 C31 126.0 . . ?
C27 C26 Ir2 70.4(3) . . ?
C25 C26 Ir2 69.1(3) . . ?
C31 C26 Ir2 126.1(3) . . ?
C26 C27 C23 108.0 . . ?
C26 C27 C32 126.0 . . ?
C23 C27 C32 126.0 . . ?
C26 C27 Ir2 71.7(3) . . ?
C23 C27 Ir2 68.5(3) . . ?
C32 C27 Ir2 125.4(3) . . ?
C24' C23' C27' 108.0 . . ?
C24' C23' C28' 126.0 . . ?
C27' C23' C28' 126.0 . . ?
C24' C23' Ir2 67.8(5) . . ?
C27' C23' Ir2 69.7(5) . . ?
C28' C23' Ir2 128.1(5) . . ?
C23' C24' C25' 108.0 . . ?
C23' C24' C29' 126.0 . . ?
C25' C24' C29' 126.0 . . ?
C23' C24' Ir2 75.6(5) . . ?
C25' C24' Ir2 65.9(5) . . ?
C29' C24' Ir2 123.9(5) . . ?
C26' C25' C24' 108.0 . . ?
C26' C25' C30' 126.0 . . ?
C24' C25' C30' 126.0 . . ?
C26' C25' Ir2 71.4(5) . . ?
C24' C25' Ir2 75.5(5) . . ?
C30' C25' Ir2 119.0(5) . . ?
C25' C26' C27' 108.0 . . ?
C25' C26' C31' 126.0 . . ?
C27' C26' C31' 126.0 . . ?
C25' C26' Ir2 69.0(5) . . ?
C27' C26' Ir2 76.5(5) . . ?
C31' C26' Ir2 120.2(5) . . ?
C26' C27' C23' 108.0 . . ?
C26' C27' C32' 126.0 . . ?
C23' C27' C32' 126.0 . . ?
C26' C27' Ir2 65.7(5) . . ?
C23' C27' Ir2 74.0(5) . . ?
C32' C27' Ir2 125.8(5) . . ?

_refine_diff_density_max         1.956
_refine_diff_density_min         -1.113
_refine_diff_density_rms         0.172

_shelxl_version_number           2013-2

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

data_5
_database_code_depnum_ccdc_archive 'CCDC 1475485'
_audit_update_record             
;
2016-04-21 deposited with the CCDC.
2016-07-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C79 H101 F12 N11 O24 Rh4 S4'
_chemical_formula_weight         2356.58

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

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

_cell_length_a                   14.4394(11)
_cell_length_b                   24.9880(19)
_cell_length_c                   27.232(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9825.7(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9179
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      24.59

_exptl_crystal_description       sheet
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_F_000             4784
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.842
_shelx_estimated_absorpt_T_min   0.752
_shelx_estimated_absorpt_T_max   0.936
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.618
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            69477
_diffrn_reflns_av_unetI/netI     0.0836
_diffrn_reflns_av_R_equivalents  0.0722
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.106
_diffrn_reflns_theta_max         26.983
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             21374
_reflns_number_gt                15716
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.846
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    0.999

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

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

_refine_special_details          
; 
 Refined as a 2-component inversion twin. 
  
 7 ISOR and 7 DFIX instructions were used to restrain anions 
 and Cp* fragments so that there were 49 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)+(0.0688P)²] 
 where P=(Fo²+2Fc²)/3 
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.16(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         21374
_refine_ls_number_parameters     1203
_refine_ls_number_restraints     49
_refine_ls_R_factor_all          0.0777
_refine_ls_R_factor_gt           0.0513
_refine_ls_wR_factor_ref         0.1284
_refine_ls_wR_factor_gt          0.1173
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_restrained_S_all      0.990
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.039 0.250 0.000 330.5 68.8
2 0.028 0.750 0.500 330.6 68.9
3 0.127 0.308 0.325 20.4 0.6
4 0.215 0.111 0.638 15.7 -1.0
5 0.194 0.580 0.831 14.2 0.1
6 0.285 0.889 0.138 15.7 -1.0
7 0.306 0.420 0.331 14.2 0.1
8 0.372 0.692 0.825 20.4 0.3
9 0.628 0.192 0.675 20.4 0.5
10 0.694 0.920 0.169 14.1 0.0
11 0.715 0.389 0.362 15.7 -0.9
12 0.785 0.611 0.862 15.7 -1.0
13 0.806 0.080 0.669 14.2 -0.3
14 0.872 0.808 0.175 20.4 0.0
_platon_squeeze_details          
; 
 In asymmetric unit of this data, there was one disordered 
 acetonitrile molecule which could not be restrained 
 properly. Therefore, SQUEEZE algorithm was used to omit 
 it. 
;

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.83783(5) 0.59867(2) 1.07115(2) 0.02317(15) Uani 1 1 d . . . . .
Rh2 Rh 0.67448(5) 0.42808(3) 1.16535(2) 0.02530(15) Uani 1 1 d . . . . .
Rh3 Rh 0.31295(5) 0.57319(3) 0.58816(2) 0.02547(16) Uani 1 1 d . . . . .
Rh4 Rh 0.16058(5) 0.39198(2) 0.67261(2) 0.02449(15) Uani 1 1 d . . . . .
N1 N 0.7632(5) 0.5596(3) 1.0139(2) 0.0259(16) Uani 1 1 d . . . . .
N2 N 0.5586(5) 0.5499(3) 0.8669(3) 0.0306(18) Uani 1 1 d . . . . .
H2 H 0.5354 0.5728 0.8881 0.037 Uiso 1 1 calc R U . . .
N3 N 0.5221(5) 0.5455(3) 0.8206(2) 0.0295(17) Uani 1 1 d . . . . .
N4 N 0.3531(5) 0.5720(3) 0.6632(2) 0.0270(15) Uani 1 1 d . . . . .
N5 N 0.2310(5) 0.4268(3) 0.7333(3) 0.0301(16) Uani 1 1 d . . . . .
N6 N 0.4298(6) 0.4410(3) 0.8841(3) 0.039(2) Uani 1 1 d . . . . .
H6 H 0.4513 0.4153 0.8652 0.046 Uiso 1 1 calc R U . . .
N7 N 0.4648(6) 0.4482(3) 0.9308(3) 0.041(2) Uani 1 1 d . . . . .
N8 N 0.6302(5) 0.4275(3) 1.0912(3) 0.0288(16) Uani 1 1 d . . . . .
O1 O 0.8743(4) 0.5192(2) 1.0972(2) 0.0257(13) Uani 1 1 d . . . . .
O2 O 0.7230(4) 0.5803(2) 1.1179(2) 0.0248(13) Uani 1 1 d . . . . .
O3 O 0.6608(4) 0.5122(2) 1.1585(2) 0.0286(13) Uani 1 1 d . . . . .
O4 O 0.8075(4) 0.4500(2) 1.1351(2) 0.0298(14) Uani 1 1 d . . . . .
O5 O 0.1805(4) 0.5454(2) 0.6153(2) 0.0280(14) Uani 1 1 d . . . . .
O6 O 0.3341(4) 0.4891(2) 0.5920(2) 0.0280(12) Uani 1 1 d . . . . .
O7 O 0.2749(4) 0.4173(2) 0.6296(2) 0.0251(13) Uani 1 1 d . . . . .
O8 O 0.1220(4) 0.4731(2) 0.6519(2) 0.0254(13) Uani 1 1 d . . . . .
O9 O 0.6597(6) 0.4830(3) 0.8532(3) 0.054(2) Uani 1 1 d . . . . .
O10 O 0.3305(6) 0.5120(3) 0.8907(2) 0.0464(17) Uani 1 1 d . . . . .
O11 O 0.9992(8) 0.1191(3) 0.6668(4) 0.088(3) Uani 1 1 d . . . . .
O12 O 0.9975(7) 0.1957(4) 0.7216(3) 0.075(3) Uani 1 1 d . . . . .
O13 O 1.0880(7) 0.1985(4) 0.6449(4) 0.082(3) Uani 1 1 d . . . . .
O14 O -0.0297(7) 0.8660(3) 0.0839(4) 0.077(3) Uani 1 1 d . . . . .
O15 O 0.0441(9) 0.8262(5) 0.0095(4) 0.117(4) Uani 1 1 d . . . . .
O16 O -0.0790(8) 0.7822(4) 0.0425(5) 0.121(5) Uani 1 1 d . U . . .
O17 O 0.5014(6) 0.3465(3) 0.8401(4) 0.076(3) Uani 1 1 d . . . . .
O18 O 0.3515(6) 0.3109(4) 0.8152(5) 0.099(4) Uani 1 1 d . . . . .
O19 O 0.4508(9) 0.2588(4) 0.8687(4) 0.097(4) Uani 1 1 d . . . . .
O20 O 0.9376(8) 0.4490(4) 0.8988(4) 0.100(4) Uani 1 1 d . U . . .
O21 O 1.0554(10) 0.3805(7) 0.8954(7) 0.186(8) Uani 1 1 d . U . . .
O22 O 0.9455(11) 0.3909(9) 0.8284(4) 0.195(9) Uani 1 1 d . U . . .
S1 S 1.0119(2) 0.17549(12) 0.67224(12) 0.0571(8) Uani 1 1 d . . . . .
S2 S -0.0148(3) 0.81808(13) 0.05874(16) 0.0782(12) Uani 1 1 d D . . . .
S3 S 0.4452(2) 0.29947(12) 0.83177(13) 0.0598(8) Uani 1 1 d . . . . .
S4 S 0.9670(3) 0.3994(2) 0.87817(14) 0.0961(16) Uani 1 1 d . . . . .
F1 F 0.8344(7) 0.1828(5) 0.6578(4) 0.131(4) Uani 1 1 d . . . . .
F2 F 0.9122(7) 0.1855(5) 0.5926(3) 0.111(3) Uani 1 1 d . . . . .
F3 F 0.9109(8) 0.2539(4) 0.6445(4) 0.118(4) Uani 1 1 d . . . . .
F4 F 0.1441(7) 0.8108(4) 0.1008(6) 0.169(6) Uani 1 1 d D U . . .
F5 F 0.0286(10) 0.7660(7) 0.1333(5) 0.180(6) Uani 1 1 d D U . . .
F6 F 0.0927(8) 0.7381(4) 0.0774(6) 0.173(6) Uani 1 1 d D U . . .
F7 F 0.4556(9) 0.2254(4) 0.7652(4) 0.138(4) Uani 1 1 d . . . . .
F8 F 0.4950(9) 0.3003(5) 0.7417(4) 0.139(4) Uani 1 1 d . . . . .
F9 F 0.5869(7) 0.2563(4) 0.7866(4) 0.114(3) Uani 1 1 d . . . . .
F10 F 0.8031(13) 0.3563(7) 0.8970(6) 0.198(7) Uani 1 1 d . . . . .
F11 F 0.9120(17) 0.3001(5) 0.8960(8) 0.265(12) Uani 1 1 d . . . . .
F12 F 0.8959(14) 0.3497(6) 0.9549(5) 0.212(9) Uani 1 1 d . . . . .
C1 C 0.7268(6) 0.5332(3) 1.1334(3) 0.0244(19) Uani 1 1 d . . . . .
C2 C 0.8108(6) 0.4974(3) 1.1214(3) 0.0245(18) Uani 1 1 d . . . . .
C3 C 0.1842(6) 0.4971(3) 0.6285(3) 0.0236(18) Uani 1 1 d . . . . .
C4 C 0.2713(6) 0.4651(3) 0.6153(3) 0.0236(18) Uani 1 1 d . . . . .
C5 C 0.6731(6) 0.5706(3) 1.0073(3) 0.0297(18) Uani 1 1 d . . . . .
H5 H 0.6402 0.5883 1.0328 0.036 Uiso 1 1 calc R U . . .
C6 C 0.6267(7) 0.5571(4) 0.9650(3) 0.035(2) Uani 1 1 d . . . . .
H6A H 0.5629 0.5657 0.9614 0.043 Uiso 1 1 calc R U . . .
C7 C 0.6726(7) 0.5312(3) 0.9278(3) 0.0309(19) Uani 1 1 d . . . . .
C8 C 0.7657(7) 0.5176(4) 0.9356(3) 0.040(2) Uani 1 1 d . . . . .
H8 H 0.7993 0.4987 0.9111 0.048 Uiso 1 1 calc R U . . .
C9 C 0.8075(7) 0.5315(4) 0.9784(3) 0.040(2) Uani 1 1 d . . . . .
H9 H 0.8700 0.5213 0.9836 0.048 Uiso 1 1 calc R U . . .
C10 C 0.6295(7) 0.5190(4) 0.8790(3) 0.038(2) Uani 1 1 d . . . . .
C11 C 0.4551(7) 0.5765(4) 0.8093(3) 0.036(2) Uani 1 1 d . . . . .
H11 H 0.4288 0.6003 0.8326 0.043 Uiso 1 1 calc R U . . .
C12 C 0.3097(6) 0.6001(4) 0.6968(3) 0.033(2) Uani 1 1 d . . . . .
H12 H 0.2562 0.6198 0.6875 0.040 Uiso 1 1 calc R U . . .
C13 C 0.3391(7) 0.6024(4) 0.7458(3) 0.037(2) Uani 1 1 d . . . . .
H13 H 0.3058 0.6223 0.7696 0.045 Uiso 1 1 calc R U . . .
C14 C 0.4201(6) 0.5738(4) 0.7583(3) 0.032(2) Uani 1 1 d . . . . .
C15 C 0.4640(7) 0.5430(4) 0.7230(3) 0.034(2) Uani 1 1 d . . . . .
H15 H 0.5167 0.5221 0.7312 0.040 Uiso 1 1 calc R U . . .
C16 C 0.4304(6) 0.5433(3) 0.6759(3) 0.029(2) Uani 1 1 d . . . . .
H16 H 0.4615 0.5230 0.6514 0.035 Uiso 1 1 calc R U . . .
C17 C 0.5553(6) 0.4551(4) 1.0776(3) 0.031(2) Uani 1 1 d . . . . .
H17 H 0.5242 0.4764 1.1014 0.037 Uiso 1 1 calc R U . . .
C18 C 0.5213(7) 0.4539(4) 1.0299(3) 0.035(2) Uani 1 1 d . . . . .
H18 H 0.4681 0.4742 1.0214 0.041 Uiso 1 1 calc R U . . .
C19 C 0.5650(7) 0.4231(4) 0.9950(3) 0.033(2) Uani 1 1 d . . . . .
C20 C 0.6420(7) 0.3941(4) 1.0099(3) 0.039(2) Uani 1 1 d . . . . .
H20 H 0.6740 0.3719 0.9873 0.046 Uiso 1 1 calc R U . . .
C21 C 0.6708(7) 0.3979(4) 1.0567(3) 0.036(2) Uani 1 1 d . . . . .
H21 H 0.7242 0.3781 1.0658 0.043 Uiso 1 1 calc R U . . .
C22 C 0.5308(8) 0.4183(4) 0.9440(4) 0.043(3) Uani 1 1 d . . . . .
H22 H 0.5577 0.3934 0.9218 0.052 Uiso 1 1 calc R U . . .
C23 C 0.3620(7) 0.4738(4) 0.8677(3) 0.036(2) Uani 1 1 d . . . . .
C24 C 0.3218(6) 0.4189(4) 0.7395(3) 0.033(2) Uani 1 1 d . . . . .
H24 H 0.3558 0.4027 0.7136 0.040 Uiso 1 1 calc R U . . .
C25 C 0.3682(6) 0.4333(4) 0.7817(3) 0.037(2) Uani 1 1 d . . . . .
H25 H 0.4327 0.4267 0.7847 0.045 Uiso 1 1 calc R U . . .
C26 C 0.3198(6) 0.4574(3) 0.8196(3) 0.030(2) Uani 1 1 d . . . . .
C27 C 0.2273(7) 0.4670(4) 0.8128(4) 0.042(3) Uani 1 1 d . . . . .
H27 H 0.1924 0.4840 0.8379 0.050 Uiso 1 1 calc R U . . .
C28 C 0.1845(7) 0.4520(4) 0.7696(3) 0.042(3) Uani 1 1 d . . . . .
H28 H 0.1205 0.4596 0.7653 0.051 Uiso 1 1 calc R U . . .
C29 C 0.8275(6) 0.6815(3) 1.0582(3) 0.0293(19) Uani 1 1 d . . . . .
C30 C 0.8662(6) 0.6729(4) 1.1065(4) 0.036(2) Uani 1 1 d . . . . .
C31 C 0.9494(6) 0.6435(3) 1.1015(3) 0.031(2) Uani 1 1 d . . . . .
C32 C 0.9651(6) 0.6359(4) 1.0500(3) 0.031(2) Uani 1 1 d . . . . .
C33 C 0.8916(7) 0.6599(4) 1.0234(3) 0.033(2) Uani 1 1 d . . . . .
C34 C 0.7410(7) 0.7123(4) 1.0461(4) 0.044(3) Uani 1 1 d . . . . .
H34A H 0.7565 0.7501 1.0414 0.066 Uiso 1 1 calc R U . . .
H34B H 0.6967 0.7088 1.0731 0.066 Uiso 1 1 calc R U . . .
H34C H 0.7136 0.6979 1.0159 0.066 Uiso 1 1 calc R U . . .
C35 C 0.8218(7) 0.6913(4) 1.1530(4) 0.043(3) Uani 1 1 d . . . . .
H35A H 0.8477 0.6714 1.1808 0.064 Uiso 1 1 calc R U . . .
H35B H 0.7549 0.6851 1.1513 0.064 Uiso 1 1 calc R U . . .
H35C H 0.8336 0.7296 1.1575 0.064 Uiso 1 1 calc R U . . .
C36 C 1.0126(7) 0.6256(4) 1.1415(4) 0.038(2) Uani 1 1 d . . . . .
H36A H 1.0736 0.6420 1.1370 0.057 Uiso 1 1 calc R U . . .
H36B H 1.0187 0.5865 1.1405 0.057 Uiso 1 1 calc R U . . .
H36C H 0.9870 0.6364 1.1734 0.057 Uiso 1 1 calc R U . . .
C37 C 1.0487(7) 0.6088(4) 1.0280(4) 0.041(2) Uani 1 1 d . . . . .
H37A H 1.0331 0.5951 0.9953 0.061 Uiso 1 1 calc R U . . .
H37B H 1.0678 0.5791 1.0492 0.061 Uiso 1 1 calc R U . . .
H37C H 1.0995 0.6346 1.0253 0.061 Uiso 1 1 calc R U . . .
C38 C 0.8807(8) 0.6609(5) 0.9690(4) 0.056(3) Uani 1 1 d . . . . .
H38A H 0.9167 0.6317 0.9544 0.085 Uiso 1 1 calc R U . . .
H38B H 0.9029 0.6952 0.9562 0.085 Uiso 1 1 calc R U . . .
H38C H 0.8151 0.6564 0.9606 0.085 Uiso 1 1 calc R U . . .
C39 C 0.6908(7) 0.3505(4) 1.1948(4) 0.040(2) Uani 1 1 d . . . . .
C40 C 0.7198(7) 0.3895(5) 1.2311(4) 0.045(3) Uani 1 1 d . . . . .
C41 C 0.6456(8) 0.4231(4) 1.2420(3) 0.043(3) Uani 1 1 d . . . . .
C42 C 0.5665(7) 0.4052(4) 1.2134(3) 0.035(2) Uani 1 1 d . . . . .
C43 C 0.5936(7) 0.3600(4) 1.1863(3) 0.034(2) Uani 1 1 d . . . . .
C44 C 0.7486(10) 0.3085(5) 1.1731(5) 0.073(4) Uani 1 1 d . . . . .
H44A H 0.8135 0.3200 1.1730 0.109 Uiso 1 1 calc R U . . .
H44B H 0.7284 0.3016 1.1393 0.109 Uiso 1 1 calc R U . . .
H44C H 0.7426 0.2756 1.1925 0.109 Uiso 1 1 calc R U . . .
C45 C 0.8152(8) 0.3937(6) 1.2526(5) 0.086(5) Uani 1 1 d . . . . .
H45A H 0.8612 0.3911 1.2262 0.128 Uiso 1 1 calc R U . . .
H45B H 0.8248 0.3645 1.2761 0.128 Uiso 1 1 calc R U . . .
H45C H 0.8218 0.4281 1.2694 0.128 Uiso 1 1 calc R U . . .
C46 C 0.6411(12) 0.4689(5) 1.2776(4) 0.078(5) Uani 1 1 d . . . . .
H46A H 0.6101 0.4572 1.3078 0.116 Uiso 1 1 calc R U . . .
H46B H 0.6061 0.4985 1.2630 0.116 Uiso 1 1 calc R U . . .
H46C H 0.7040 0.4810 1.2854 0.116 Uiso 1 1 calc R U . . .
C47 C 0.4709(8) 0.4276(5) 1.2158(4) 0.060(3) Uani 1 1 d . . . . .
H47A H 0.4361 0.4167 1.1866 0.089 Uiso 1 1 calc R U . . .
H47B H 0.4741 0.4668 1.2172 0.089 Uiso 1 1 calc R U . . .
H47C H 0.4396 0.4142 1.2453 0.089 Uiso 1 1 calc R U . . .
C48 C 0.5372(9) 0.3276(5) 1.1512(4) 0.062(4) Uani 1 1 d . . . . .
H48A H 0.4992 0.3019 1.1696 0.093 Uiso 1 1 calc R U . . .
H48B H 0.5785 0.3082 1.1289 0.093 Uiso 1 1 calc R U . . .
H48C H 0.4970 0.3514 1.1322 0.093 Uiso 1 1 calc R U . . .
C49 C 0.3282(8) 0.6551(3) 0.5699(4) 0.042(2) Uani 1 1 d . . . . .
C50 C 0.4147(7) 0.6286(4) 0.5666(4) 0.037(2) Uani 1 1 d . . . . .
C51 C 0.4076(7) 0.5877(4) 0.5293(4) 0.039(2) Uani 1 1 d . . . . .
C52 C 0.3150(7) 0.5895(4) 0.5110(3) 0.039(2) Uani 1 1 d . . . . .
C53 C 0.2667(7) 0.6306(4) 0.5353(4) 0.041(3) Uani 1 1 d . . . . .
C54 C 0.3069(11) 0.7020(4) 0.6028(5) 0.068(4) Uani 1 1 d . . . . .
H54A H 0.3415 0.6984 0.6336 0.102 Uiso 1 1 calc R U . . .
H54B H 0.2403 0.7028 0.6099 0.102 Uiso 1 1 calc R U . . .
H54C H 0.3249 0.7353 0.5864 0.102 Uiso 1 1 calc R U . . .
C55 C 0.5019(8) 0.6413(5) 0.5942(4) 0.057(3) Uani 1 1 d . . . . .
H55A H 0.5438 0.6105 0.5929 0.085 Uiso 1 1 calc R U . . .
H55B H 0.4867 0.6493 0.6285 0.085 Uiso 1 1 calc R U . . .
H55C H 0.5321 0.6724 0.5793 0.085 Uiso 1 1 calc R U . . .
C56 C 0.4804(8) 0.5494(4) 0.5165(4) 0.054(3) Uani 1 1 d . . . . .
H56A H 0.4549 0.5131 0.5168 0.081 Uiso 1 1 calc R U . . .
H56B H 0.5309 0.5520 0.5405 0.081 Uiso 1 1 calc R U . . .
H56C H 0.5042 0.5576 0.4837 0.081 Uiso 1 1 calc R U . . .
C57 C 0.2787(11) 0.5531(5) 0.4701(4) 0.071(4) Uani 1 1 d . . . . .
H57A H 0.2149 0.5425 0.4776 0.106 Uiso 1 1 calc R U . . .
H57B H 0.3178 0.5211 0.4679 0.106 Uiso 1 1 calc R U . . .
H57C H 0.2802 0.5724 0.4388 0.106 Uiso 1 1 calc R U . . .
C58 C 0.1663(8) 0.6462(5) 0.5283(5) 0.065(3) Uani 1 1 d . . . . .
H58A H 0.1629 0.6801 0.5104 0.098 Uiso 1 1 calc R U . . .
H58B H 0.1365 0.6502 0.5604 0.098 Uiso 1 1 calc R U . . .
H58C H 0.1344 0.6182 0.5095 0.098 Uiso 1 1 calc R U . . .
C59 C 0.1705(6) 0.3078(3) 0.6780(3) 0.032(2) Uani 1 1 d . . . . .
C60 C 0.1047(7) 0.3255(4) 0.7136(3) 0.036(2) Uani 1 1 d . . . . .
C61 C 0.0309(6) 0.3538(4) 0.6884(4) 0.033(2) Uani 1 1 d . . . . .
C62 C 0.0510(7) 0.3490(4) 0.6377(3) 0.034(2) Uani 1 1 d . . . . .
C63 C 0.1354(7) 0.3201(3) 0.6303(3) 0.032(2) Uani 1 1 d . . . . .
C64 C 0.2578(7) 0.2766(4) 0.6893(4) 0.043(3) Uani 1 1 d . . . . .
H64A H 0.2866 0.2909 0.7191 0.064 Uiso 1 1 calc R U . . .
H64B H 0.3011 0.2798 0.6618 0.064 Uiso 1 1 calc R U . . .
H64C H 0.2423 0.2388 0.6944 0.064 Uiso 1 1 calc R U . . .
C65 C 0.1112(8) 0.3178(4) 0.7681(3) 0.045(3) Uani 1 1 d . . . . .
H65A H 0.0895 0.2819 0.7767 0.068 Uiso 1 1 calc R U . . .
H65B H 0.0726 0.3446 0.7847 0.068 Uiso 1 1 calc R U . . .
H65C H 0.1758 0.3221 0.7785 0.068 Uiso 1 1 calc R U . . .
C66 C -0.0507(7) 0.3784(4) 0.7099(4) 0.045(3) Uani 1 1 d . . . . .
H66A H -0.0663 0.4110 0.6917 0.068 Uiso 1 1 calc R U . . .
H66B H -0.0380 0.3875 0.7443 0.068 Uiso 1 1 calc R U . . .
H66C H -0.1027 0.3533 0.7084 0.068 Uiso 1 1 calc R U . . .
C67 C -0.0092(7) 0.3713(4) 0.5975(4) 0.046(3) Uani 1 1 d . . . . .
H67A H -0.0557 0.3446 0.5882 0.069 Uiso 1 1 calc R U . . .
H67B H 0.0292 0.3802 0.5690 0.069 Uiso 1 1 calc R U . . .
H67C H -0.0403 0.4037 0.6093 0.069 Uiso 1 1 calc R U . . .
C68 C 0.1839(8) 0.3076(4) 0.5831(4) 0.045(3) Uani 1 1 d . . . . .
H68A H 0.2507 0.3127 0.5873 0.067 Uiso 1 1 calc R U . . .
H68B H 0.1613 0.3316 0.5573 0.067 Uiso 1 1 calc R U . . .
H68C H 0.1715 0.2704 0.5738 0.067 Uiso 1 1 calc R U . . .
C69 C 0.9162(11) 0.1993(6) 0.6407(6) 0.078(4) Uani 1 1 d . . . . .
C70 C 0.0646(7) 0.7909(4) 0.0931(4) 0.049(3) Uani 1 1 d D . . . .
C71 C 0.4953(10) 0.2709(6) 0.7802(5) 0.066(4) Uani 1 1 d . . . . .
C72 C 0.8910(17) 0.3493(9) 0.9099(8) 0.112(7) Uani 1 1 d . . . . .
C73 C 0.8272(10) 0.5771(5) 0.2512(4) 0.056(3) Uani 1 1 d . . . . .
C74 C 0.7848(9) 0.6109(5) 0.2888(5) 0.070(4) Uani 1 1 d . . . . .
H74A H 0.7725 0.6465 0.2751 0.105 Uiso 1 1 calc R U . . .
H74B H 0.8270 0.6142 0.3168 0.105 Uiso 1 1 calc R U . . .
H74C H 0.7265 0.5948 0.2997 0.105 Uiso 1 1 calc R U . . .
N9 N 0.8570(9) 0.5525(4) 0.2217(4) 0.073(3) Uani 1 1 d . . . . .
C75 C 0.1919(9) 0.4210(5) 0.4904(4) 0.052(3) Uani 1 1 d . . . . .
C76 C 0.2403(9) 0.3964(5) 0.4527(5) 0.062(3) Uani 1 1 d . . . . .
H76A H 0.2918 0.4194 0.4425 0.093 Uiso 1 1 calc R U . . .
H76B H 0.1987 0.3905 0.4248 0.093 Uiso 1 1 calc R U . . .
H76C H 0.2645 0.3620 0.4642 0.093 Uiso 1 1 calc R U . . .
N10 N 0.1573(9) 0.4422(4) 0.5237(4) 0.070(3) Uani 1 1 d . . . . .
C77 C 0.8186(12) 0.2512(6) 0.7784(6) 0.091(5) Uani 1 1 d . . . . .
O23 O 0.8397(7) 0.1943(3) 0.7798(4) 0.080(3) Uani 1 1 d . . . . .
O24 O 0.0333(10) 0.5457(5) 0.9114(5) 0.129(5) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 C29 2.106(8) . ?
Rh1 C31 2.129(9) . ?
Rh1 C30 2.130(9) . ?
Rh1 N1 2.131(7) . ?
Rh1 C32 2.139(9) . ?
Rh1 O2 2.140(5) . ?
Rh1 C33 2.154(9) . ?
Rh1 O1 2.174(6) . ?
Rh2 C39 2.111(9) . ?
Rh2 C42 2.115(9) . ?
Rh2 N8 2.117(7) . ?
Rh2 O3 2.119(5) . ?
Rh2 C41 2.132(9) . ?
Rh2 C40 2.136(9) . ?
Rh2 C43 2.142(9) . ?
Rh2 O4 2.161(6) . ?
Rh3 C50 2.102(9) . ?
Rh3 C49 2.118(8) . ?
Rh3 N4 2.125(7) . ?
Rh3 O6 2.126(5) . ?
Rh3 C51 2.136(10) . ?
Rh3 C53 2.139(9) . ?
Rh3 C52 2.141(9) . ?
Rh3 O5 2.165(6) . ?
Rh4 C59 2.114(8) . ?
Rh4 O7 2.121(6) . ?
Rh4 N5 2.127(7) . ?
Rh4 C62 2.136(9) . ?
Rh4 C61 2.145(9) . ?
Rh4 C60 2.158(9) . ?
Rh4 C63 2.166(9) . ?
Rh4 O8 2.176(6) . ?
N1 C5 1.342(11) . ?
N1 C9 1.356(11) . ?
N2 C10 1.324(12) . ?
N2 N3 1.371(10) . ?
N3 C11 1.277(12) . ?
N4 C12 1.314(11) . ?
N4 C16 1.371(11) . ?
N5 C24 1.336(11) . ?
N5 C28 1.351(12) . ?
N6 C23 1.353(12) . ?
N6 N7 1.380(11) . ?
N7 C22 1.265(13) . ?
N8 C21 1.332(11) . ?
N8 C17 1.336(11) . ?
O1 C2 1.253(10) . ?
O2 C1 1.251(10) . ?
O3 C1 1.287(10) . ?
O4 C2 1.243(10) . ?
O5 C3 1.260(9) . ?
O6 C4 1.258(10) . ?
O7 C4 1.256(10) . ?
O8 C3 1.254(10) . ?
O9 C10 1.221(11) . ?
O10 C23 1.230(12) . ?
O11 S1 1.430(9) . ?
O12 S1 1.450(8) . ?
O13 S1 1.446(9) . ?
O14 S2 1.397(9) . ?
O15 S2 1.601(11) . ?
O16 S2 1.365(9) . ?
O17 S3 1.445(9) . ?
O18 S3 1.455(10) . ?
O19 S3 1.432(9) . ?
O20 S4 1.425(11) . ?
O21 S4 1.438(12) . ?
O22 S4 1.406(12) . ?
S1 C69 1.733(17) . ?
S2 C70 1.628(11) . ?
S3 C71 1.734(15) . ?
S4 C72 1.88(2) . ?
F1 C69 1.335(17) . ?
F2 C69 1.357(18) . ?
F3 C69 1.369(16) . ?
F4 C70 1.269(12) . ?
F5 C70 1.362(14) . ?
F6 C70 1.444(14) . ?
F7 C71 1.337(15) . ?
F8 C71 1.280(15) . ?
F9 C71 1.383(17) . ?
F10 C72 1.33(2) . ?
F11 C72 1.32(2) . ?
F12 C72 1.23(2) . ?
C1 C2 1.541(12) . ?
C3 C4 1.533(12) . ?
C5 C6 1.376(12) . ?
C6 C7 1.371(12) . ?
C7 C8 1.403(13) . ?
C7 C10 1.501(13) . ?
C8 C9 1.357(13) . ?
C11 C14 1.478(12) . ?
C12 C13 1.400(12) . ?
C13 C14 1.412(13) . ?
C14 C15 1.386(13) . ?
C15 C16 1.370(12) . ?
C17 C18 1.389(12) . ?
C18 C19 1.376(13) . ?
C19 C20 1.387(13) . ?
C19 C22 1.478(13) . ?
C20 C21 1.343(13) . ?
C23 C26 1.501(12) . ?
C24 C25 1.378(12) . ?
C25 C26 1.384(12) . ?
C26 C27 1.370(13) . ?
C27 C28 1.380(13) . ?
C29 C33 1.431(13) . ?
C29 C30 1.447(13) . ?
C29 C34 1.502(13) . ?
C30 C31 1.415(13) . ?
C30 C35 1.492(13) . ?
C31 C32 1.434(13) . ?
C31 C36 1.489(13) . ?
C32 C33 1.418(13) . ?
C32 C37 1.507(13) . ?
C33 C38 1.490(14) . ?
C39 C43 1.442(14) . ?
C39 C40 1.450(15) . ?
C39 C44 1.466(15) . ?
C40 C41 1.394(15) . ?
C40 C45 1.499(15) . ?
C41 C42 1.453(14) . ?
C41 C46 1.502(15) . ?
C42 C43 1.405(14) . ?
C42 C47 1.492(14) . ?
C43 C48 1.494(14) . ?
C49 C50 1.418(15) . ?
C49 C53 1.432(14) . ?
C49 C54 1.506(13) . ?
C50 C51 1.444(14) . ?
C50 C55 1.501(14) . ?
C51 C52 1.427(15) . ?
C51 C56 1.463(14) . ?
C52 C53 1.409(14) . ?
C52 C57 1.528(13) . ?
C53 C58 1.513(15) . ?
C59 C60 1.428(13) . ?
C59 C63 1.429(12) . ?
C59 C64 1.514(13) . ?
C60 C61 1.451(13) . ?
C60 C65 1.500(12) . ?
C61 C62 1.416(13) . ?
C61 C66 1.453(14) . ?
C62 C63 1.431(14) . ?
C62 C67 1.503(13) . ?
C63 C68 1.495(14) . ?
C73 N9 1.098(14) . ?
C73 C74 1.462(17) . ?
C75 N10 1.163(15) . ?
C75 C76 1.384(17) . ?
C77 O23 1.453(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
C29 Rh1 C31 66.5(3) . . ?
C29 Rh1 C30 39.9(4) . . ?
C31 Rh1 C30 38.8(3) . . ?
C29 Rh1 N1 107.0(3) . . ?
C31 Rh1 N1 155.2(3) . . ?
C30 Rh1 N1 145.8(3) . . ?
C29 Rh1 C32 65.7(4) . . ?
C31 Rh1 C32 39.3(4) . . ?
C30 Rh1 C32 65.0(4) . . ?
N1 Rh1 C32 115.9(3) . . ?
C29 Rh1 O2 104.8(3) . . ?
C31 Rh1 O2 117.9(3) . . ?
C30 Rh1 O2 93.8(3) . . ?
N1 Rh1 O2 86.9(2) . . ?
C32 Rh1 O2 156.8(3) . . ?
C29 Rh1 C33 39.2(3) . . ?
C31 Rh1 C33 65.7(4) . . ?
C30 Rh1 C33 65.5(4) . . ?
N1 Rh1 C33 93.8(3) . . ?
C32 Rh1 C33 38.6(3) . . ?
O2 Rh1 C33 142.3(3) . . ?
C29 Rh1 O1 166.0(3) . . ?
C31 Rh1 O1 99.8(3) . . ?
C30 Rh1 O1 127.0(3) . . ?
N1 Rh1 O1 86.7(2) . . ?
C32 Rh1 O1 106.1(3) . . ?
O2 Rh1 O1 78.3(2) . . ?
C33 Rh1 O1 139.4(3) . . ?
C39 Rh2 C42 66.4(4) . . ?
C39 Rh2 N8 112.9(4) . . ?
C42 Rh2 N8 111.4(3) . . ?
C39 Rh2 O3 162.6(3) . . ?
C42 Rh2 O3 104.7(3) . . ?
N8 Rh2 O3 84.0(3) . . ?
C39 Rh2 C41 66.2(4) . . ?
C42 Rh2 C41 40.0(4) . . ?
N8 Rh2 C41 150.9(4) . . ?
O3 Rh2 C41 97.2(3) . . ?
C39 Rh2 C40 39.9(4) . . ?
C42 Rh2 C40 65.5(4) . . ?
N8 Rh2 C40 152.7(4) . . ?
O3 Rh2 C40 123.3(4) . . ?
C41 Rh2 C40 38.1(4) . . ?
C39 Rh2 C43 39.6(4) . . ?
C42 Rh2 C43 38.5(4) . . ?
N8 Rh2 C43 94.8(3) . . ?
O3 Rh2 C43 139.5(3) . . ?
C41 Rh2 C43 65.5(4) . . ?
C40 Rh2 C43 65.5(4) . . ?
C39 Rh2 O4 106.2(3) . . ?
C42 Rh2 O4 163.8(3) . . ?
N8 Rh2 O4 84.6(2) . . ?
O3 Rh2 O4 78.3(2) . . ?
C41 Rh2 O4 124.2(3) . . ?
C40 Rh2 O4 99.3(3) . . ?
C43 Rh2 O4 142.0(3) . . ?
C50 Rh3 C49 39.3(4) . . ?
C50 Rh3 N4 95.0(3) . . ?
C49 Rh3 N4 102.2(3) . . ?
C50 Rh3 O6 124.3(3) . . ?
C49 Rh3 O6 162.2(3) . . ?
N4 Rh3 O6 84.2(2) . . ?
C50 Rh3 C51 39.8(4) . . ?
C49 Rh3 C51 66.1(4) . . ?
N4 Rh3 C51 123.3(4) . . ?
O6 Rh3 C51 96.5(3) . . ?
C50 Rh3 C53 65.7(4) . . ?
C49 Rh3 C53 39.3(4) . . ?
N4 Rh3 C53 137.9(4) . . ?
O6 Rh3 C53 137.8(3) . . ?
C51 Rh3 C53 65.3(4) . . ?
C50 Rh3 C52 65.8(4) . . ?
C49 Rh3 C52 65.5(4) . . ?
N4 Rh3 C52 160.6(3) . . ?
O6 Rh3 C52 103.6(3) . . ?
C51 Rh3 C52 39.0(4) . . ?
C53 Rh3 C52 38.4(4) . . ?
C50 Rh3 O5 157.6(3) . . ?
C49 Rh3 O5 118.8(4) . . ?
N4 Rh3 O5 84.7(2) . . ?
O6 Rh3 O5 78.0(2) . . ?
C51 Rh3 O5 151.1(3) . . ?
C53 Rh3 O5 99.8(3) . . ?
C52 Rh3 O5 114.1(3) . . ?
C59 Rh4 O7 106.4(3) . . ?
C59 Rh4 N5 108.8(3) . . ?
O7 Rh4 N5 86.3(2) . . ?
C59 Rh4 C62 65.2(4) . . ?
O7 Rh4 C62 118.7(3) . . ?
N5 Rh4 C62 155.0(3) . . ?
C59 Rh4 C61 66.6(4) . . ?
O7 Rh4 C61 157.3(3) . . ?
N5 Rh4 C61 116.4(3) . . ?
C62 Rh4 C61 38.6(4) . . ?
C59 Rh4 C60 39.0(4) . . ?
O7 Rh4 C60 143.8(3) . . ?
N5 Rh4 C60 95.3(3) . . ?
C62 Rh4 C60 64.3(4) . . ?
C61 Rh4 C60 39.4(3) . . ?
C59 Rh4 C63 39.0(3) . . ?
O7 Rh4 C63 94.8(3) . . ?
N5 Rh4 C63 146.5(3) . . ?
C62 Rh4 C63 38.9(4) . . ?
C61 Rh4 C63 65.8(4) . . ?
C60 Rh4 C63 64.8(4) . . ?
C59 Rh4 O8 164.2(3) . . ?
O7 Rh4 O8 77.2(2) . . ?
N5 Rh4 O8 86.7(3) . . ?
C62 Rh4 O8 99.4(3) . . ?
C61 Rh4 O8 104.1(3) . . ?
C60 Rh4 O8 139.0(3) . . ?
C63 Rh4 O8 126.3(3) . . ?
C5 N1 C9 117.9(8) . . ?
C5 N1 Rh1 119.6(6) . . ?
C9 N1 Rh1 121.4(6) . . ?
C10 N2 N3 118.7(8) . . ?
C11 N3 N2 117.7(8) . . ?
C12 N4 C16 119.5(7) . . ?
C12 N4 Rh3 122.1(6) . . ?
C16 N4 Rh3 118.2(6) . . ?
C24 N5 C28 117.7(8) . . ?
C24 N5 Rh4 120.4(6) . . ?
C28 N5 Rh4 121.4(6) . . ?
C23 N6 N7 119.4(9) . . ?
C22 N7 N6 117.4(9) . . ?
C21 N8 C17 116.5(8) . . ?
C21 N8 Rh2 123.0(6) . . ?
C17 N8 Rh2 120.4(6) . . ?
C2 O1 Rh1 113.0(5) . . ?
C1 O2 Rh1 111.6(6) . . ?
C1 O3 Rh2 112.5(5) . . ?
C2 O4 Rh2 113.0(6) . . ?
C3 O5 Rh3 111.6(6) . . ?
C4 O6 Rh3 113.1(5) . . ?
C4 O7 Rh4 115.0(5) . . ?
C3 O8 Rh4 113.2(5) . . ?
O11 S1 O13 115.8(7) . . ?
O11 S1 O12 114.9(6) . . ?
O13 S1 O12 116.6(6) . . ?
O11 S1 C69 100.7(7) . . ?
O13 S1 C69 102.4(7) . . ?
O12 S1 C69 103.0(7) . . ?
O16 S2 O14 128.2(8) . . ?
O16 S2 O15 99.9(8) . . ?
O14 S2 O15 112.7(6) . . ?
O16 S2 C70 113.0(6) . . ?
O14 S2 C70 100.6(6) . . ?
O15 S2 C70 99.2(7) . . ?
O19 S3 O17 115.7(7) . . ?
O19 S3 O18 114.2(7) . . ?
O17 S3 O18 114.3(5) . . ?
O19 S3 C71 104.7(7) . . ?
O17 S3 C71 103.2(6) . . ?
O18 S3 C71 102.6(7) . . ?
O22 S4 O20 116.4(10) . . ?
O22 S4 O21 117.4(10) . . ?
O20 S4 O21 114.9(9) . . ?
O22 S4 C72 102.4(12) . . ?
O20 S4 C72 102.9(9) . . ?
O21 S4 C72 98.6(12) . . ?
O2 C1 O3 122.1(8) . . ?
O2 C1 C2 120.6(7) . . ?
O3 C1 C2 117.3(7) . . ?
O4 C2 O1 126.8(8) . . ?
O4 C2 C1 117.4(7) . . ?
O1 C2 C1 115.8(7) . . ?
O8 C3 O5 124.9(8) . . ?
O8 C3 C4 117.3(7) . . ?
O5 C3 C4 117.8(8) . . ?
O7 C4 O6 125.4(8) . . ?
O7 C4 C3 117.1(8) . . ?
O6 C4 C3 117.4(7) . . ?
N1 C5 C6 122.3(8) . . ?
C7 C6 C5 119.8(9) . . ?
C6 C7 C8 117.8(8) . . ?
C6 C7 C10 123.3(9) . . ?
C8 C7 C10 118.8(8) . . ?
C9 C8 C7 119.5(9) . . ?
N1 C9 C8 122.4(9) . . ?
O9 C10 N2 124.2(9) . . ?
O9 C10 C7 120.8(9) . . ?
N2 C10 C7 115.0(8) . . ?
N3 C11 C14 117.3(9) . . ?
N4 C12 C13 122.7(9) . . ?
C12 C13 C14 117.5(8) . . ?
C15 C14 C13 119.5(8) . . ?
C15 C14 C11 121.4(9) . . ?
C13 C14 C11 119.2(9) . . ?
C16 C15 C14 119.0(9) . . ?
C15 C16 N4 121.8(8) . . ?
N8 C17 C18 122.3(9) . . ?
C19 C18 C17 119.7(9) . . ?
C18 C19 C20 117.2(8) . . ?
C18 C19 C22 122.7(9) . . ?
C20 C19 C22 120.0(9) . . ?
C21 C20 C19 119.3(9) . . ?
N8 C21 C20 124.9(10) . . ?
N7 C22 C19 118.1(10) . . ?
O10 C23 N6 124.7(9) . . ?
O10 C23 C26 120.5(9) . . ?
N6 C23 C26 114.7(9) . . ?
N5 C24 C25 122.9(8) . . ?
C24 C25 C26 119.4(9) . . ?
C27 C26 C25 117.8(8) . . ?
C27 C26 C23 117.8(8) . . ?
C25 C26 C23 124.4(9) . . ?
C26 C27 C28 120.3(9) . . ?
N5 C28 C27 121.8(9) . . ?
C33 C29 C30 107.2(8) . . ?
C33 C29 C34 125.9(8) . . ?
C30 C29 C34 126.7(9) . . ?
C33 C29 Rh1 72.2(5) . . ?
C30 C29 Rh1 70.9(5) . . ?
C34 C29 Rh1 126.8(6) . . ?
C31 C30 C29 108.6(8) . . ?
C31 C30 C35 127.4(10) . . ?
C29 C30 C35 124.0(9) . . ?
C31 C30 Rh1 70.6(5) . . ?
C29 C30 Rh1 69.1(5) . . ?
C35 C30 Rh1 124.8(6) . . ?
C30 C31 C32 107.3(8) . . ?
C30 C31 C36 127.3(9) . . ?
C32 C31 C36 125.4(9) . . ?
C30 C31 Rh1 70.6(5) . . ?
C32 C31 Rh1 70.8(5) . . ?
C36 C31 Rh1 126.2(6) . . ?
C33 C32 C31 109.0(9) . . ?
C33 C32 C37 125.9(9) . . ?
C31 C32 C37 125.0(9) . . ?
C33 C32 Rh1 71.3(5) . . ?
C31 C32 Rh1 70.0(5) . . ?
C37 C32 Rh1 126.8(6) . . ?
C32 C33 C29 107.8(8) . . ?
C32 C33 C38 126.5(9) . . ?
C29 C33 C38 125.7(9) . . ?
C32 C33 Rh1 70.2(5) . . ?
C29 C33 Rh1 68.6(5) . . ?
C38 C33 Rh1 125.0(8) . . ?
C43 C39 C40 106.2(9) . . ?
C43 C39 C44 127.4(11) . . ?
C40 C39 C44 126.3(11) . . ?
C43 C39 Rh2 71.3(5) . . ?
C40 C39 Rh2 71.0(5) . . ?
C44 C39 Rh2 124.7(7) . . ?
C41 C40 C39 109.1(9) . . ?
C41 C40 C45 125.6(12) . . ?
C39 C40 C45 125.3(12) . . ?
C41 C40 Rh2 70.8(5) . . ?
C39 C40 Rh2 69.1(5) . . ?
C45 C40 Rh2 125.3(7) . . ?
C40 C41 C42 107.8(9) . . ?
C40 C41 C46 129.0(11) . . ?
C42 C41 C46 123.2(11) . . ?
C40 C41 Rh2 71.1(6) . . ?
C42 C41 Rh2 69.4(5) . . ?
C46 C41 Rh2 126.7(7) . . ?
C43 C42 C41 108.1(9) . . ?
C43 C42 C47 125.7(10) . . ?
C41 C42 C47 126.0(10) . . ?
C43 C42 Rh2 71.7(5) . . ?
C41 C42 Rh2 70.6(5) . . ?
C47 C42 Rh2 127.4(7) . . ?
C42 C43 C39 108.6(9) . . ?
C42 C43 C48 128.3(10) . . ?
C39 C43 C48 123.0(10) . . ?
C42 C43 Rh2 69.7(5) . . ?
C39 C43 Rh2 69.0(5) . . ?
C48 C43 Rh2 123.8(7) . . ?
C50 C49 C53 107.7(8) . . ?
C50 C49 C54 125.6(11) . . ?
C53 C49 C54 126.7(11) . . ?
C50 C49 Rh3 69.8(5) . . ?
C53 C49 Rh3 71.1(5) . . ?
C54 C49 Rh3 126.2(7) . . ?
C49 C50 C51 108.3(9) . . ?
C49 C50 C55 127.4(10) . . ?
C51 C50 C55 124.2(10) . . ?
C49 C50 Rh3 71.0(6) . . ?
C51 C50 Rh3 71.4(5) . . ?
C55 C50 Rh3 125.9(7) . . ?
C52 C51 C50 106.9(9) . . ?
C52 C51 C56 127.6(10) . . ?
C50 C51 C56 125.4(10) . . ?
C52 C51 Rh3 70.7(6) . . ?
C50 C51 Rh3 68.8(6) . . ?
C56 C51 Rh3 121.9(7) . . ?
C53 C52 C51 108.8(9) . . ?
C53 C52 C57 127.3(11) . . ?
C51 C52 C57 123.9(11) . . ?
C53 C52 Rh3 70.7(6) . . ?
C51 C52 Rh3 70.3(5) . . ?
C57 C52 Rh3 126.6(7) . . ?
C52 C53 C49 108.3(9) . . ?
C52 C53 C58 127.0(11) . . ?
C49 C53 C58 124.6(11) . . ?
C52 C53 Rh3 70.9(5) . . ?
C49 C53 Rh3 69.5(5) . . ?
C58 C53 Rh3 123.8(7) . . ?
C60 C59 C63 108.4(8) . . ?
C60 C59 C64 125.2(8) . . ?
C63 C59 C64 126.2(9) . . ?
C60 C59 Rh4 72.1(5) . . ?
C63 C59 Rh4 72.5(5) . . ?
C64 C59 Rh4 125.6(7) . . ?
C59 C60 C61 108.6(8) . . ?
C59 C60 C65 126.2(9) . . ?
C61 C60 C65 125.3(9) . . ?
C59 C60 Rh4 68.8(5) . . ?
C61 C60 Rh4 69.8(5) . . ?
C65 C60 Rh4 125.9(7) . . ?
C62 C61 C60 105.7(9) . . ?
C62 C61 C66 126.6(9) . . ?
C60 C61 C66 127.6(9) . . ?
C62 C61 Rh4 70.3(5) . . ?
C60 C61 Rh4 70.8(5) . . ?
C66 C61 Rh4 126.9(7) . . ?
C61 C62 C63 110.7(8) . . ?
C61 C62 C67 124.0(9) . . ?
C63 C62 C67 125.3(9) . . ?
C61 C62 Rh4 71.0(5) . . ?
C63 C62 Rh4 71.7(5) . . ?
C67 C62 Rh4 124.5(7) . . ?
C59 C63 C62 106.4(8) . . ?
C59 C63 C68 124.8(9) . . ?
C62 C63 C68 128.7(8) . . ?
C59 C63 Rh4 68.5(5) . . ?
C62 C63 Rh4 69.4(5) . . ?
C68 C63 Rh4 123.4(7) . . ?
F1 C69 F2 102.7(14) . . ?
F1 C69 F3 103.5(13) . . ?
F2 C69 F3 108.9(13) . . ?
F1 C69 S1 115.3(12) . . ?
F2 C69 S1 115.1(11) . . ?
F3 C69 S1 110.4(12) . . ?
F4 C70 F5 113.0(12) . . ?
F4 C70 F6 98.8(10) . . ?
F5 C70 F6 85.9(10) . . ?
F4 C70 S2 124.6(9) . . ?
F5 C70 S2 112.6(9) . . ?
F6 C70 S2 114.1(9) . . ?
F8 C71 F7 103.6(12) . . ?
F8 C71 F9 104.9(13) . . ?
F7 C71 F9 103.0(13) . . ?
F8 C71 S3 115.3(12) . . ?
F7 C71 S3 114.7(10) . . ?
F9 C71 S3 113.9(10) . . ?
F12 C72 F11 106(2) . . ?
F12 C72 F10 109(2) . . ?
F11 C72 F10 105.4(19) . . ?
F12 C72 S4 114.9(16) . . ?
F11 C72 S4 111(2) . . ?
F10 C72 S4 110.4(16) . . ?
N9 C73 C74 177.4(15) . . ?
N10 C75 C76 175.1(14) . . ?

_refine_diff_density_max         1.051
_refine_diff_density_min         -0.943
_refine_diff_density_rms         0.112

_shelxl_version_number           2013-2

