# Electronic Supplementary Material (ESI) for Dalton Transactions.
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#  experimental, refinement, atomic coordinates,
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#  as required by the journal to which it was submitted.
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data_2a

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        2a
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'3(C38 H44 Cl2 Ir2 N4), 6(C F3 O3 S), 2(C7 H8), 4(C H2 Cl2)'
_chemical_formula_sum            'C138 H156 Cl14 F18 Ir6 N12 O18 S6'
_chemical_formula_weight         4454.60

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   23.249(3)
_cell_length_b                   20.772(3)
_cell_length_c                   35.211(5)
_cell_angle_alpha                90
_cell_angle_beta                 108.444(2)
_cell_angle_gamma                90
_cell_volume                     16131(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9965
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      27.45

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.834
_exptl_crystal_F_000             8680
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.430
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    5.324
_shelx_estimated_absorpt_T_min   0.208
_shelx_estimated_absorpt_T_max   0.646
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.389
_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            57266
_diffrn_reflns_av_unetI/netI     0.0749
_diffrn_reflns_av_R_equivalents  0.0637
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_theta_min         1.219
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             18388
_reflns_number_gt                13264
_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          
; 
 18 ISOR and 1 DFIX instructions were used to restrain the 
 Cp* fragments and solvents so that there were 109 
 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)+(0.0755P)²+339.5220P] 
 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         18388
_refine_ls_number_parameters     933
_refine_ls_number_restraints     109
_refine_ls_R_factor_all          0.1003
_refine_ls_R_factor_gt           0.0709
_refine_ls_wR_factor_ref         0.1804
_refine_ls_wR_factor_gt          0.1685
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 0.000 0.000 41.5 -0.4
2 0.819 0.070 0.233 150.6 33.4
3 0.181 0.070 0.267 150.6 36.3
4 1.000 0.000 0.500 41.4 0.5
5 0.819 -0.070 0.733 150.5 33.8
6 0.181 -0.070 0.767 150.6 34.0
7 0.319 0.430 0.733 150.4 33.9
8 0.681 0.430 0.767 150.6 34.0
9 0.500 0.500 0.500 41.5 0.5
10 0.500 0.500 1.000 41.5 -0.4
11 0.319 0.570 0.233 150.6 33.4
12 0.681 0.570 0.267 150.6 36.3
_platon_squeeze_details          
; 
 In asymmetric unit of this data, there was disordered 
 solvent molecule (one dichloromethane) which could not be 
 restrained properly. Therefore, SQUEEZE algorithm was used 
 to omit it. 
;

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.93718(2) 0.20036(2) 0.12602(2) 0.03307(11) Uani 1 1 d . . . . .
Ir2 Ir 0.88043(2) 0.59447(2) 0.09141(2) 0.03223(12) Uani 1 1 d . . . . .
Ir3 Ir 0.83589(2) 0.79936(2) 0.27951(2) 0.03270(11) Uani 1 1 d . . . . .
Cl1 Cl 0.88664(16) 0.22789(16) 0.17333(9) 0.0512(8) Uani 1 1 d . . . . .
Cl2 Cl 0.96290(13) 0.58513(14) 0.15208(10) 0.0458(7) Uani 1 1 d . . . . .
Cl3 Cl 0.78664(14) 0.71584(17) 0.23461(9) 0.0506(8) Uani 1 1 d . . . . .
N1 N 0.8621(4) 0.1413(4) 0.0997(3) 0.0291(18) Uani 1 1 d . . . . .
N2 N 0.8763(4) 0.2606(4) 0.0855(2) 0.0275(18) Uani 1 1 d . . . . .
N3 N 0.9224(4) 0.5228(4) 0.0683(3) 0.0311(19) Uani 1 1 d . . . . .
N4 N 0.9413(4) 0.6446(4) 0.0698(3) 0.0326(19) Uani 1 1 d . . . . .
N5 N 0.8303(4) 0.7352(4) 0.3241(3) 0.033(2) Uani 1 1 d . . . . .
N6 N 0.9154(4) 0.7461(4) 0.2913(3) 0.0307(19) Uani 1 1 d . . . . .
S1 S 0.91483(17) 0.89262(13) 0.11471(9) 0.0468(7) Uani 1 1 d . . . . .
S2 S 0.32579(17) 0.68067(16) 0.94807(11) 0.0571(9) Uani 1 1 d . . . . .
S3 S 0.88931(17) 0.5437(2) 0.94119(13) 0.0712(12) Uani 1 1 d . . . . .
O1 O 0.9505(5) 0.8352(4) 0.1268(3) 0.066(3) Uani 1 1 d . . . . .
O2 O 0.9401(6) 0.9501(5) 0.1369(3) 0.076(3) Uani 1 1 d . . . . .
O3 O 0.8512(6) 0.8853(5) 0.1086(4) 0.086(4) Uani 1 1 d . . . . .
O4 O 0.3427(5) 0.7286(4) 0.9770(3) 0.064(3) Uani 1 1 d . . . . .
O5 O 0.3461(10) 0.6958(8) 0.9146(4) 0.141(7) Uani 1 1 d . U . . .
O6 O 0.2680(6) 0.6571(7) 0.9375(7) 0.155(8) Uani 1 1 d . U . . .
O7 O 0.9430(5) 0.5784(5) 0.9477(3) 0.076(3) Uani 1 1 d . . . . .
O8 O 0.8472(9) 0.5710(12) 0.9584(6) 0.172(9) Uani 1 1 d . . . . .
O9 O 0.8919(6) 0.4794(7) 0.9491(4) 0.103(5) Uani 1 1 d . . . . .
F1 F 0.8879(5) 0.9587(4) 0.0483(3) 0.081(3) Uani 1 1 d . . . . .
F2 F 0.9747(5) 0.9154(5) 0.0645(3) 0.095(3) Uani 1 1 d . . . . .
F3 F 0.8953(6) 0.8566(5) 0.0415(3) 0.105(4) Uani 1 1 d . . . . .
F4 F 0.3617(5) 0.5637(4) 0.9435(3) 0.093(3) Uani 1 1 d . . . . .
F5 F 0.4305(5) 0.6250(6) 0.9766(3) 0.097(3) Uani 1 1 d . . . . .
F6 F 0.3645(6) 0.5924(7) 1.0010(4) 0.134(5) Uani 1 1 d . . . . .
F7 F 0.7976(5) 0.5201(7) 0.8781(4) 0.134(6) Uani 1 1 d . . . . .
F8 F 0.8366(5) 0.6141(6) 0.8783(3) 0.105(4) Uani 1 1 d . . . . .
F9 F 0.8860(9) 0.5267(9) 0.8705(5) 0.173(8) Uani 1 1 d . . . . .
C1 C 0.8577(5) 0.0801(5) 0.1101(4) 0.036(2) Uani 1 1 d . . . . .
H1 H 0.8896 0.0609 0.1309 0.044 Uiso 1 1 calc R U . . .
C2 C 0.8042(5) 0.0435(6) 0.0895(4) 0.045(3) Uani 1 1 d . . . . .
H2 H 0.8012 -0.0006 0.0958 0.054 Uiso 1 1 calc R U . . .
C3 C 0.7586(5) 0.0725(6) 0.0613(4) 0.043(3) Uani 1 1 d . . . . .
H3 H 0.7223 0.0496 0.0483 0.052 Uiso 1 1 calc R U . . .
C4 C 0.7649(5) 0.1355(5) 0.0513(3) 0.037(3) Uani 1 1 d . . . . .
H4 H 0.7333 0.1558 0.0309 0.044 Uiso 1 1 calc R U . . .
C5 C 0.8169(5) 0.1692(5) 0.0709(3) 0.031(2) Uani 1 1 d . . . . .
C6 C 0.8258(5) 0.2362(5) 0.0630(3) 0.033(2) Uani 1 1 d . . . . .
H6 H 0.7968 0.2604 0.0430 0.039 Uiso 1 1 calc R U . . .
C7 C 0.8888(4) 0.3276(5) 0.0807(3) 0.031(2) Uani 1 1 d . . . . .
C8 C 0.8841(4) 0.3516(5) 0.0430(3) 0.027(2) Uani 1 1 d . . . . .
H8 H 0.8724 0.3244 0.0201 0.032 Uiso 1 1 calc R U . . .
C9 C 0.8966(4) 0.4159(4) 0.0395(3) 0.029(2) Uani 1 1 d . . . . .
H9 H 0.8954 0.4325 0.0142 0.035 Uiso 1 1 calc R U . . .
C10 C 0.9107(4) 0.4558(4) 0.0716(3) 0.025(2) Uani 1 1 d . . . . .
C11 C 0.9148(6) 0.4308(5) 0.1092(4) 0.042(3) Uani 1 1 d . . . . .
H11 H 0.9260 0.4580 0.1321 0.051 Uiso 1 1 calc R U . . .
C12 C 0.9030(5) 0.3679(5) 0.1128(4) 0.039(3) Uani 1 1 d . . . . .
H12 H 0.9045 0.3514 0.1383 0.046 Uiso 1 1 calc R U . . .
C13 C 0.9597(5) 0.5409(5) 0.0496(3) 0.033(2) Uani 1 1 d . . . . .
H13 H 0.9781 0.5111 0.0366 0.040 Uiso 1 1 calc R U . . .
C14 C 0.9715(5) 0.6097(5) 0.0499(4) 0.038(3) Uani 1 1 d . . . . .
C15 C 1.0133(5) 0.6362(6) 0.0340(4) 0.044(3) Uani 1 1 d . . . . .
H15 H 1.0322 0.6106 0.0190 0.053 Uiso 1 1 calc R U . . .
C16 C 1.0270(6) 0.7012(6) 0.0405(4) 0.052(3) Uani 1 1 d . . . . .
H16 H 1.0564 0.7206 0.0305 0.062 Uiso 1 1 calc R U . . .
C17 C 0.9976(6) 0.7369(6) 0.0614(4) 0.051(3) Uani 1 1 d . . . . .
H17 H 1.0062 0.7814 0.0662 0.061 Uiso 1 1 calc R U . . .
C18 C 0.9553(6) 0.7073(5) 0.0753(4) 0.046(3) Uani 1 1 d . . . . .
H18 H 0.9349 0.7326 0.0896 0.055 Uiso 1 1 calc R U . . .
C19 C 1.0118(4) 0.2037(5) 0.1013(4) 0.036(2) Uani 1 1 d . . . . .
C20 C 1.0245(5) 0.2450(6) 0.1349(4) 0.046(3) Uani 1 1 d . . . . .
C21 C 1.0280(5) 0.2083(6) 0.1686(4) 0.052(3) Uani 1 1 d . . . . .
C22 C 1.0139(5) 0.1411(6) 0.1561(4) 0.048(3) Uani 1 1 d . . . . .
C23 C 1.0047(5) 0.1385(5) 0.1142(4) 0.040(3) Uani 1 1 d . . . . .
C24 C 1.0048(6) 0.2218(7) 0.0589(4) 0.053(3) Uani 1 1 d . . . . .
H24A H 0.9985 0.2683 0.0555 0.080 Uiso 1 1 calc R U . . .
H24B H 0.9698 0.1991 0.0408 0.080 Uiso 1 1 calc R U . . .
H24C H 1.0415 0.2097 0.0526 0.080 Uiso 1 1 calc R U . . .
C25 C 1.0419(6) 0.3150(6) 0.1344(5) 0.055(4) Uani 1 1 d . . . . .
H25A H 1.0239 0.3400 0.1514 0.083 Uiso 1 1 calc R U . . .
H25B H 1.0270 0.3314 0.1069 0.083 Uiso 1 1 calc R U . . .
H25C H 1.0862 0.3191 0.1446 0.083 Uiso 1 1 calc R U . . .
C26 C 1.0452(8) 0.2309(9) 0.2118(5) 0.076(5) Uani 1 1 d . . . . .
H26A H 1.0894 0.2337 0.2230 0.114 Uiso 1 1 calc R U . . .
H26B H 1.0299 0.2001 0.2274 0.114 Uiso 1 1 calc R U . . .
H26C H 1.0273 0.2733 0.2128 0.114 Uiso 1 1 calc R U . . .
C27 C 1.0157(8) 0.0839(7) 0.1827(5) 0.071(5) Uani 1 1 d . . . . .
H27A H 0.9913 0.0490 0.1668 0.107 Uiso 1 1 calc R U . . .
H27B H 0.9992 0.0962 0.2041 0.107 Uiso 1 1 calc R U . . .
H27C H 1.0577 0.0695 0.1945 0.107 Uiso 1 1 calc R U . . .
C28 C 0.9922(6) 0.0807(6) 0.0876(5) 0.057(4) Uani 1 1 d . . . . .
H28A H 1.0307 0.0614 0.0876 0.085 Uiso 1 1 calc R U . . .
H28B H 0.9689 0.0936 0.0603 0.085 Uiso 1 1 calc R U . . .
H28C H 0.9690 0.0493 0.0975 0.085 Uiso 1 1 calc R U . . .
C29 C 0.8165(6) 0.6580(6) 0.1027(5) 0.054(4) Uani 1 1 d . U . . .
C30 C 0.7985(6) 0.6424(8) 0.0599(5) 0.075(5) Uani 1 1 d . U . . .
C31 C 0.7885(5) 0.5722(6) 0.0600(4) 0.048(3) Uani 1 1 d . . . . .
C32 C 0.7988(5) 0.5542(7) 0.0989(4) 0.053(3) Uani 1 1 d . . . . .
C33 C 0.8147(7) 0.6049(10) 0.1233(6) 0.078(5) Uani 1 1 d . U . . .
C34 C 0.8276(10) 0.7260(10) 0.1223(8) 0.133(10) Uani 1 1 d . U . . .
H34A H 0.7940 0.7371 0.1322 0.200 Uiso 1 1 calc R U . . .
H34B H 0.8302 0.7577 0.1023 0.200 Uiso 1 1 calc R U . . .
H34C H 0.8657 0.7258 0.1446 0.200 Uiso 1 1 calc R U . . .
C35 C 0.7908(10) 0.6824(13) 0.0258(9) 0.159(12) Uani 1 1 d . U . . .
H35A H 0.7895 0.6557 0.0026 0.239 Uiso 1 1 calc R U . . .
H35B H 0.8249 0.7126 0.0311 0.239 Uiso 1 1 calc R U . . .
H35C H 0.7528 0.7066 0.0202 0.239 Uiso 1 1 calc R U . . .
C36 C 0.7666(9) 0.5281(11) 0.0254(6) 0.112(8) Uani 1 1 d . U . . .
H36A H 0.7924 0.4897 0.0301 0.168 Uiso 1 1 calc R U . . .
H36B H 0.7680 0.5499 0.0011 0.168 Uiso 1 1 calc R U . . .
H36C H 0.7247 0.5153 0.0223 0.168 Uiso 1 1 calc R U . . .
C37 C 0.7872(7) 0.4859(9) 0.1125(6) 0.093(6) Uani 1 1 d . U . . .
H37A H 0.8138 0.4785 0.1399 0.139 Uiso 1 1 calc R U . . .
H37B H 0.7958 0.4538 0.0946 0.139 Uiso 1 1 calc R U . . .
H37C H 0.7448 0.4823 0.1116 0.139 Uiso 1 1 calc R U . . .
C38 C 0.8287(10) 0.6013(13) 0.1688(6) 0.112(8) Uani 1 1 d . U . . .
H38A H 0.8608 0.6322 0.1818 0.169 Uiso 1 1 calc R U . . .
H38B H 0.8423 0.5577 0.1781 0.169 Uiso 1 1 calc R U . . .
H38C H 0.7921 0.6116 0.1757 0.169 Uiso 1 1 calc R U . . .
C39 C 0.7823(6) 0.7265(7) 0.3377(4) 0.047(3) Uani 1 1 d . . . . .
H39 H 0.7480 0.7537 0.3280 0.057 Uiso 1 1 calc R U . . .
C40 C 0.7817(6) 0.6799(7) 0.3648(4) 0.054(3) Uani 1 1 d . . . . .
H40 H 0.7473 0.6747 0.3736 0.065 Uiso 1 1 calc R U . . .
C41 C 0.8292(6) 0.6421(7) 0.3788(4) 0.056(4) Uani 1 1 d . . . . .
H41 H 0.8285 0.6100 0.3979 0.068 Uiso 1 1 calc R U . . .
C42 C 0.8800(7) 0.6475(7) 0.3665(4) 0.056(3) Uani 1 1 d . . . . .
H42 H 0.9144 0.6206 0.3771 0.067 Uiso 1 1 calc R U . . .
C43 C 0.8783(5) 0.6953(6) 0.3375(3) 0.040(3) Uani 1 1 d . . . . .
C44 C 0.9246(5) 0.7028(6) 0.3205(3) 0.041(3) Uani 1 1 d . . . . .
H44 H 0.9608 0.6782 0.3293 0.050 Uiso 1 1 calc R U . . .
C45 C 0.9591(5) 0.7490(5) 0.2714(3) 0.029(2) Uani 1 1 d . . . . .
C46 C 0.9380(5) 0.7528(5) 0.2291(3) 0.033(2) Uani 1 1 d . . . . .
H46 H 0.8958 0.7557 0.2150 0.040 Uiso 1 1 calc R U . . .
C47 C 0.9803(4) 0.7524(5) 0.2083(3) 0.030(2) Uani 1 1 d . . . . .
H47 H 0.9668 0.7544 0.1799 0.037 Uiso 1 1 calc R U . . .
C48 C 0.8213(7) 0.8774(6) 0.2373(4) 0.055(4) Uani 1 1 d . . . . .
C49 C 0.7687(6) 0.8716(7) 0.2509(4) 0.056(4) Uani 1 1 d . . . . .
C50 C 0.7883(6) 0.8816(6) 0.2931(4) 0.050(3) Uani 1 1 d . . . . .
C51 C 0.8537(7) 0.8928(6) 0.3062(3) 0.051(3) Uani 1 1 d . . . . .
C52 C 0.8720(6) 0.8925(6) 0.2702(4) 0.045(3) Uani 1 1 d . . . . .
C53 C 0.8197(8) 0.8757(7) 0.1947(4) 0.071(5) Uani 1 1 d . . . . .
H53A H 0.8003 0.9149 0.1811 0.106 Uiso 1 1 calc R U . . .
H53B H 0.7966 0.8380 0.1815 0.106 Uiso 1 1 calc R U . . .
H53C H 0.8612 0.8730 0.1935 0.106 Uiso 1 1 calc R U . . .
C54 C 0.7062(8) 0.8590(10) 0.2262(6) 0.097(7) Uani 1 1 d . . . . .
H54A H 0.6880 0.8272 0.2395 0.146 Uiso 1 1 calc R U . . .
H54B H 0.7059 0.8422 0.2001 0.146 Uiso 1 1 calc R U . . .
H54C H 0.6828 0.8991 0.2224 0.146 Uiso 1 1 calc R U . . .
C55 C 0.7482(9) 0.8857(9) 0.3194(5) 0.086(6) Uani 1 1 d . . . . .
H55A H 0.7314 0.9293 0.3180 0.129 Uiso 1 1 calc R U . . .
H55B H 0.7722 0.8761 0.3472 0.129 Uiso 1 1 calc R U . . .
H55C H 0.7150 0.8546 0.3102 0.129 Uiso 1 1 calc R U . . .
C56 C 0.8936(8) 0.9095(8) 0.3482(4) 0.074(5) Uani 1 1 d . . . . .
H56A H 0.9363 0.9033 0.3502 0.111 Uiso 1 1 calc R U . . .
H56B H 0.8835 0.8815 0.3675 0.111 Uiso 1 1 calc R U . . .
H56C H 0.8870 0.9545 0.3540 0.111 Uiso 1 1 calc R U . . .
C57 C 0.9321(8) 0.9093(7) 0.2694(5) 0.075(5) Uani 1 1 d . . . . .
H57A H 0.9413 0.8845 0.2484 0.112 Uiso 1 1 calc R U . . .
H57B H 0.9620 0.8993 0.2954 0.112 Uiso 1 1 calc R U . . .
H57C H 0.9335 0.9554 0.2638 0.112 Uiso 1 1 calc R U . . .
C58 C 0.9176(8) 0.9074(6) 0.0649(5) 0.063(4) Uani 1 1 d . . . . .
C59 C 0.3721(7) 0.6133(7) 0.9686(4) 0.052(3) Uani 1 1 d . . . . .
C60 C 0.8473(10) 0.5526(13) 0.8900(7) 0.118(9) Uani 1 1 d . . . . .
C61 C 0.933(3) 0.501(3) 0.2639(17) 0.31(3) Uani 1 1 d . U . . .
H61A H 0.9545 0.4854 0.2913 0.371 Uiso 1 1 calc R U . . .
H61B H 0.9629 0.5262 0.2555 0.371 Uiso 1 1 calc R U . . .
Cl4 Cl 0.9204(5) 0.4342(7) 0.2349(5) 0.269(7) Uani 1 1 d . U . . .
Cl5 Cl 0.8847(7) 0.5537(8) 0.2696(4) 0.294(8) Uani 1 1 d . U . . .
C62 C 0.1596(6) 0.2036(8) 0.0803(5) 0.112(7) Uani 1 1 d DG U . . .
C63 C 0.1707(5) 0.2102(8) 0.1208(5) 0.078(5) Uani 1 1 d G . . . .
H63 H 0.1782 0.2517 0.1328 0.093 Uiso 1 1 calc R U . . .
C64 C 0.1707(6) 0.1570(10) 0.1440(5) 0.141(11) Uani 1 1 d G . . . .
H64 H 0.1784 0.1617 0.1720 0.169 Uiso 1 1 calc R U . . .
C65 C 0.1598(6) 0.0972(8) 0.1267(6) 0.144(10) Uani 1 1 d G U . . .
H65 H 0.1599 0.0604 0.1427 0.173 Uiso 1 1 calc R U . . .
C66 C 0.1487(5) 0.0905(8) 0.0862(6) 0.098(6) Uani 1 1 d G U . . .
H66 H 0.1412 0.0490 0.0742 0.118 Uiso 1 1 calc R U . . .
C67 C 0.1486(6) 0.1437(10) 0.0630(4) 0.110(7) Uani 1 1 d G U . . .
H67 H 0.1410 0.1391 0.0350 0.132 Uiso 1 1 calc R U . . .
C68 C 0.1559(15) 0.2614(16) 0.0561(12) 0.241(19) Uani 1 1 d D U . . .
H68A H 0.1368 0.2961 0.0666 0.361 Uiso 1 1 calc R U . . .
H68B H 0.1318 0.2523 0.0283 0.361 Uiso 1 1 calc R U . . .
H68C H 0.1969 0.2746 0.0571 0.361 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 N2 2.081(9) . ?
Ir1 N1 2.094(8) . ?
Ir1 C22 2.151(11) . ?
Ir1 C20 2.163(11) . ?
Ir1 C23 2.169(11) . ?
Ir1 C19 2.172(11) . ?
Ir1 C21 2.175(11) . ?
Ir1 Cl1 2.392(3) . ?
Ir2 N3 2.083(8) . ?
Ir2 N4 2.086(9) . ?
Ir2 C29 2.118(11) . ?
Ir2 C31 2.124(11) . ?
Ir2 C30 2.125(12) . ?
Ir2 C32 2.165(12) . ?
Ir2 C33 2.174(14) . ?
Ir2 Cl2 2.385(3) . ?
Ir3 N6 2.080(8) . ?
Ir3 N5 2.095(9) . ?
Ir3 C51 2.139(13) . ?
Ir3 C48 2.152(13) . ?
Ir3 C50 2.168(11) . ?
Ir3 C49 2.170(12) . ?
Ir3 C52 2.174(12) . ?
Ir3 Cl3 2.382(3) . ?
N1 C1 1.335(13) . ?
N1 C5 1.340(13) . ?
N2 C6 1.294(13) . ?
N2 C7 1.442(13) . ?
N3 C13 1.296(13) . ?
N3 C10 1.430(12) . ?
N4 C18 1.340(14) . ?
N4 C14 1.348(13) . ?
N5 C43 1.352(13) . ?
N5 C39 1.357(14) . ?
N6 C44 1.331(14) . ?
N6 C45 1.406(12) . ?
S1 O3 1.434(12) . ?
S1 O1 1.439(10) . ?
S1 O2 1.446(10) . ?
S1 C58 1.800(16) . ?
S2 O6 1.367(14) . ?
S2 O4 1.389(9) . ?
S2 O5 1.435(16) . ?
S2 C59 1.773(15) . ?
S3 O9 1.362(13) . ?
S3 O7 1.395(12) . ?
S3 O8 1.422(16) . ?
S3 C60 1.77(2) . ?
F1 C58 1.303(15) . ?
F2 C58 1.343(19) . ?
F3 C58 1.337(17) . ?
F4 C59 1.330(16) . ?
F5 C59 1.318(17) . ?
F6 C59 1.286(17) . ?
F7 C60 1.29(2) . ?
F8 C60 1.34(3) . ?
F9 C60 1.40(3) . ?
C1 C2 1.443(15) . ?
C2 C3 1.344(18) . ?
C3 C4 1.375(16) . ?
C4 C5 1.379(14) . ?
C5 C6 1.447(14) . ?
C7 C12 1.362(15) . ?
C7 C8 1.389(14) . ?
C8 C9 1.381(13) . ?
C9 C10 1.355(14) . ?
C10 C11 1.397(16) . ?
C11 C12 1.350(15) . ?
C13 C14 1.456(14) . ?
C14 C15 1.382(15) . ?
C15 C16 1.389(16) . ?
C16 C17 1.371(18) . ?
C17 C18 1.374(17) . ?
C19 C20 1.415(17) . ?
C19 C23 1.454(15) . ?
C19 C24 1.499(17) . ?
C20 C21 1.390(18) . ?
C20 C25 1.511(16) . ?
C21 C22 1.469(17) . ?
C21 C26 1.52(2) . ?
C22 C23 1.425(18) . ?
C22 C27 1.504(18) . ?
C23 C28 1.491(18) . ?
C29 C33 1.33(2) . ?
C29 C30 1.47(2) . ?
C29 C34 1.56(2) . ?
C30 C35 1.42(2) . ?
C30 C31 1.48(2) . ?
C31 C32 1.366(19) . ?
C31 C36 1.48(2) . ?
C32 C33 1.34(2) . ?
C32 C37 1.55(2) . ?
C33 C38 1.53(3) . ?
C39 C40 1.362(18) . ?
C40 C41 1.316(18) . ?
C41 C42 1.385(18) . ?
C42 C43 1.415(17) . ?
C43 C44 1.395(15) . ?
C45 C47 1.365(14) 2_755 ?
C45 C46 1.418(14) . ?
C46 C47 1.400(14) . ?
C47 C45 1.364(14) 2_755 ?
C48 C52 1.401(19) . ?
C48 C49 1.45(2) . ?
C48 C53 1.490(17) . ?
C49 C50 1.423(18) . ?
C49 C54 1.46(2) . ?
C50 C51 1.46(2) . ?
C50 C55 1.511(19) . ?
C51 C52 1.458(17) . ?
C51 C56 1.518(18) . ?
C52 C57 1.45(2) . ?
C61 Cl5 1.63(5) . ?
C61 Cl4 1.69(5) . ?
C62 C63 1.373(8) . ?
C62 C67 1.373(8) . ?
C62 C68 1.461(18) . ?
C63 C64 1.373(8) . ?
C64 C65 1.373(8) . ?
C65 C66 1.373(8) . ?
C66 C67 1.373(8) . ?

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
N2 Ir1 N1 76.0(3) . . ?
N2 Ir1 C22 163.8(4) . . ?
N1 Ir1 C22 109.1(4) . . ?
N2 Ir1 C20 104.2(4) . . ?
N1 Ir1 C20 158.1(4) . . ?
C22 Ir1 C20 65.2(4) . . ?
N2 Ir1 C23 126.9(4) . . ?
N1 Ir1 C23 96.9(4) . . ?
C22 Ir1 C23 38.5(5) . . ?
C20 Ir1 C23 65.1(5) . . ?
N2 Ir1 C19 99.3(4) . . ?
N1 Ir1 C19 120.0(4) . . ?
C22 Ir1 C19 64.7(5) . . ?
C20 Ir1 C19 38.1(5) . . ?
C23 Ir1 C19 39.1(4) . . ?
N2 Ir1 C21 136.8(4) . . ?
N1 Ir1 C21 147.2(4) . . ?
C22 Ir1 C21 39.7(5) . . ?
C20 Ir1 C21 37.4(5) . . ?
C23 Ir1 C21 64.8(5) . . ?
C19 Ir1 C21 63.2(5) . . ?
N2 Ir1 Cl1 87.5(2) . . ?
N1 Ir1 Cl1 85.7(2) . . ?
C22 Ir1 Cl1 107.9(4) . . ?
C20 Ir1 Cl1 116.2(4) . . ?
C23 Ir1 Cl1 145.1(3) . . ?
C19 Ir1 Cl1 154.3(3) . . ?
C21 Ir1 Cl1 94.9(4) . . ?
N3 Ir2 N4 76.0(3) . . ?
N3 Ir2 C29 164.4(4) . . ?
N4 Ir2 C29 110.8(5) . . ?
N3 Ir2 C31 99.1(4) . . ?
N4 Ir2 C31 127.3(5) . . ?
C29 Ir2 C31 65.4(5) . . ?
N3 Ir2 C30 125.7(6) . . ?
N4 Ir2 C30 100.1(4) . . ?
C29 Ir2 C30 40.6(6) . . ?
C31 Ir2 C30 40.7(6) . . ?
N3 Ir2 C32 108.0(5) . . ?
N4 Ir2 C32 163.7(4) . . ?
C29 Ir2 C32 61.6(6) . . ?
C31 Ir2 C32 37.1(5) . . ?
C30 Ir2 C32 64.5(5) . . ?
N3 Ir2 C33 140.0(6) . . ?
N4 Ir2 C33 143.9(6) . . ?
C29 Ir2 C33 36.0(6) . . ?
C31 Ir2 C33 62.3(6) . . ?
C30 Ir2 C33 64.1(6) . . ?
C32 Ir2 C33 35.9(6) . . ?
N3 Ir2 Cl2 87.1(3) . . ?
N4 Ir2 Cl2 85.5(3) . . ?
C29 Ir2 Cl2 107.2(4) . . ?
C31 Ir2 Cl2 147.2(4) . . ?
C30 Ir2 Cl2 147.2(6) . . ?
C32 Ir2 Cl2 110.3(4) . . ?
C33 Ir2 Cl2 92.4(5) . . ?
N6 Ir3 N5 77.0(3) . . ?
N6 Ir3 C51 111.0(4) . . ?
N5 Ir3 C51 107.3(4) . . ?
N6 Ir3 C48 118.3(5) . . ?
N5 Ir3 C48 164.4(4) . . ?
C51 Ir3 C48 65.5(5) . . ?
N6 Ir3 C50 149.1(5) . . ?
N5 Ir3 C50 100.3(4) . . ?
C51 Ir3 C50 39.6(5) . . ?
C48 Ir3 C50 65.1(5) . . ?
N6 Ir3 C49 157.5(5) . . ?
N5 Ir3 C49 125.5(5) . . ?
C51 Ir3 C49 65.6(5) . . ?
C48 Ir3 C49 39.3(6) . . ?
C50 Ir3 C49 38.3(5) . . ?
N6 Ir3 C52 98.2(4) . . ?
N5 Ir3 C52 142.8(4) . . ?
C51 Ir3 C52 39.5(5) . . ?
C48 Ir3 C52 37.8(5) . . ?
C50 Ir3 C52 65.2(5) . . ?
C49 Ir3 C52 64.6(6) . . ?
N6 Ir3 Cl3 87.5(3) . . ?
N5 Ir3 Cl3 84.5(3) . . ?
C51 Ir3 Cl3 159.7(3) . . ?
C48 Ir3 Cl3 98.8(4) . . ?
C50 Ir3 Cl3 123.2(4) . . ?
C49 Ir3 Cl3 94.1(4) . . ?
C52 Ir3 Cl3 132.5(3) . . ?
C1 N1 C5 120.6(9) . . ?
C1 N1 Ir1 124.2(7) . . ?
C5 N1 Ir1 115.2(7) . . ?
C6 N2 C7 119.0(9) . . ?
C6 N2 Ir1 118.2(7) . . ?
C7 N2 Ir1 122.8(6) . . ?
C13 N3 C10 120.0(9) . . ?
C13 N3 Ir2 117.5(7) . . ?
C10 N3 Ir2 122.5(6) . . ?
C18 N4 C14 117.1(9) . . ?
C18 N4 Ir2 126.4(7) . . ?
C14 N4 Ir2 116.4(7) . . ?
C43 N5 C39 118.4(10) . . ?
C43 N5 Ir3 114.3(7) . . ?
C39 N5 Ir3 127.1(8) . . ?
C44 N6 C45 116.7(8) . . ?
C44 N6 Ir3 115.4(7) . . ?
C45 N6 Ir3 127.9(7) . . ?
O3 S1 O1 115.3(7) . . ?
O3 S1 O2 113.1(7) . . ?
O1 S1 O2 115.3(7) . . ?
O3 S1 C58 102.9(8) . . ?
O1 S1 C58 103.6(6) . . ?
O2 S1 C58 104.6(7) . . ?
O6 S2 O4 118.7(9) . . ?
O6 S2 O5 114.0(13) . . ?
O4 S2 O5 110.8(9) . . ?
O6 S2 C59 104.3(8) . . ?
O4 S2 C59 105.8(7) . . ?
O5 S2 C59 101.1(8) . . ?
O9 S3 O7 119.6(8) . . ?
O9 S3 O8 107.2(11) . . ?
O7 S3 O8 115.0(12) . . ?
O9 S3 C60 106.7(11) . . ?
O7 S3 C60 106.9(8) . . ?
O8 S3 C60 99.1(13) . . ?
N1 C1 C2 119.6(10) . . ?
C3 C2 C1 119.2(10) . . ?
C2 C3 C4 119.5(11) . . ?
C3 C4 C5 120.2(11) . . ?
N1 C5 C4 120.9(10) . . ?
N1 C5 C6 115.9(9) . . ?
C4 C5 C6 123.2(10) . . ?
N2 C6 C5 114.6(10) . . ?
C12 C7 C8 119.9(10) . . ?
C12 C7 N2 120.1(10) . . ?
C8 C7 N2 120.0(9) . . ?
C9 C8 C7 118.4(9) . . ?
C10 C9 C8 121.3(10) . . ?
C9 C10 C11 119.4(9) . . ?
C9 C10 N3 121.8(9) . . ?
C11 C10 N3 118.8(9) . . ?
C12 C11 C10 119.5(10) . . ?
C11 C12 C7 121.3(11) . . ?
N3 C13 C14 115.9(10) . . ?
N4 C14 C15 123.0(10) . . ?
N4 C14 C13 113.9(9) . . ?
C15 C14 C13 122.9(10) . . ?
C14 C15 C16 118.3(11) . . ?
C17 C16 C15 119.1(11) . . ?
C16 C17 C18 119.0(11) . . ?
N4 C18 C17 123.4(11) . . ?
C20 C19 C23 108.7(11) . . ?
C20 C19 C24 127.5(11) . . ?
C23 C19 C24 123.8(11) . . ?
C20 C19 Ir1 70.6(7) . . ?
C23 C19 Ir1 70.3(6) . . ?
C24 C19 Ir1 123.9(7) . . ?
C21 C20 C19 108.6(11) . . ?
C21 C20 C25 126.5(12) . . ?
C19 C20 C25 124.1(12) . . ?
C21 C20 Ir1 71.8(7) . . ?
C19 C20 Ir1 71.3(6) . . ?
C25 C20 Ir1 130.9(9) . . ?
C20 C21 C22 108.6(12) . . ?
C20 C21 C26 127.6(13) . . ?
C22 C21 C26 123.7(13) . . ?
C20 C21 Ir1 70.8(7) . . ?
C22 C21 Ir1 69.3(6) . . ?
C26 C21 Ir1 127.1(10) . . ?
C23 C22 C21 107.0(11) . . ?
C23 C22 C27 125.5(13) . . ?
C21 C22 C27 127.2(13) . . ?
C23 C22 Ir1 71.4(6) . . ?
C21 C22 Ir1 71.0(7) . . ?
C27 C22 Ir1 127.8(10) . . ?
C22 C23 C19 106.9(10) . . ?
C22 C23 C28 128.1(11) . . ?
C19 C23 C28 124.9(12) . . ?
C22 C23 Ir1 70.1(7) . . ?
C19 C23 Ir1 70.6(6) . . ?
C28 C23 Ir1 126.1(8) . . ?
C33 C29 C30 109.2(13) . . ?
C33 C29 C34 122.9(18) . . ?
C30 C29 C34 127.5(17) . . ?
C33 C29 Ir2 74.3(8) . . ?
C30 C29 Ir2 70.0(6) . . ?
C34 C29 Ir2 128.4(10) . . ?
C35 C30 C29 131(2) . . ?
C35 C30 C31 127(2) . . ?
C29 C30 C31 102.1(11) . . ?
C35 C30 Ir2 124.5(11) . . ?
C29 C30 Ir2 69.5(7) . . ?
C31 C30 Ir2 69.6(6) . . ?
C32 C31 C30 107.2(12) . . ?
C32 C31 C36 124.1(16) . . ?
C30 C31 C36 128.6(17) . . ?
C32 C31 Ir2 73.1(7) . . ?
C30 C31 Ir2 69.7(7) . . ?
C36 C31 Ir2 126.3(10) . . ?
C33 C32 C31 110.8(14) . . ?
C33 C32 C37 124.2(16) . . ?
C31 C32 C37 124.7(15) . . ?
C33 C32 Ir2 72.4(8) . . ?
C31 C32 Ir2 69.8(7) . . ?
C37 C32 Ir2 129.6(10) . . ?
C29 C33 C32 110.7(16) . . ?
C29 C33 C38 125.3(19) . . ?
C32 C33 C38 124.0(19) . . ?
C29 C33 Ir2 69.7(8) . . ?
C32 C33 Ir2 71.7(8) . . ?
C38 C33 Ir2 125.7(12) . . ?
N5 C39 C40 122.3(12) . . ?
C41 C40 C39 119.4(12) . . ?
C40 C41 C42 122.2(13) . . ?
C41 C42 C43 116.8(12) . . ?
N5 C43 C44 116.4(10) . . ?
N5 C43 C42 120.9(11) . . ?
C44 C43 C42 122.7(11) . . ?
N6 C44 C43 116.8(9) . . ?
C47 C45 N6 122.0(9) 2_755 . ?
C47 C45 C46 120.3(9) 2_755 . ?
N6 C45 C46 117.5(9) . . ?
C47 C46 C45 118.8(10) . . ?
C45 C47 C46 120.4(10) 2_755 . ?
C52 C48 C49 108.7(11) . . ?
C52 C48 C53 125.8(15) . . ?
C49 C48 C53 125.0(14) . . ?
C52 C48 Ir3 72.0(7) . . ?
C49 C48 Ir3 71.0(7) . . ?
C53 C48 Ir3 128.7(9) . . ?
C50 C49 C48 107.8(12) . . ?
C50 C49 C54 125.3(15) . . ?
C48 C49 C54 126.9(14) . . ?
C50 C49 Ir3 70.8(7) . . ?
C48 C49 Ir3 69.7(7) . . ?
C54 C49 Ir3 125.9(12) . . ?
C49 C50 C51 108.2(11) . . ?
C49 C50 C55 126.3(14) . . ?
C51 C50 C55 125.3(13) . . ?
C49 C50 Ir3 70.9(7) . . ?
C51 C50 Ir3 69.1(6) . . ?
C55 C50 Ir3 129.6(10) . . ?
C52 C51 C50 106.6(11) . . ?
C52 C51 C56 126.2(14) . . ?
C50 C51 C56 126.9(13) . . ?
C52 C51 Ir3 71.6(7) . . ?
C50 C51 Ir3 71.3(7) . . ?
C56 C51 Ir3 127.5(9) . . ?
C48 C52 C57 126.8(13) . . ?
C48 C52 C51 108.6(12) . . ?
C57 C52 C51 124.5(13) . . ?
C48 C52 Ir3 70.3(8) . . ?
C57 C52 Ir3 129.6(10) . . ?
C51 C52 Ir3 68.9(7) . . ?
F1 C58 F3 108.7(12) . . ?
F1 C58 F2 106.2(13) . . ?
F3 C58 F2 106.3(14) . . ?
F1 C58 S1 113.6(11) . . ?
F3 C58 S1 109.9(11) . . ?
F2 C58 S1 111.9(11) . . ?
F6 C59 F5 107.0(13) . . ?
F6 C59 F4 106.2(13) . . ?
F5 C59 F4 104.1(13) . . ?
F6 C59 S2 113.1(12) . . ?
F5 C59 S2 113.2(10) . . ?
F4 C59 S2 112.5(10) . . ?
F7 C60 F8 109.8(19) . . ?
F7 C60 F9 107(2) . . ?
F8 C60 F9 107.4(17) . . ?
F7 C60 S3 115.3(14) . . ?
F8 C60 S3 113.8(19) . . ?
F9 C60 S3 103.1(17) . . ?
Cl5 C61 Cl4 129(4) . . ?
C63 C62 C67 120.0 . . ?
C63 C62 C68 119(2) . . ?
C67 C62 C68 121(2) . . ?
C64 C63 C62 120.0 . . ?
C65 C64 C63 120.0 . . ?
C66 C65 C64 120.0 . . ?
C65 C66 C67 120.0 . . ?
C62 C67 C66 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 C2 1.1(15) . . . . ?
Ir1 N1 C1 C2 -179.1(8) . . . . ?
N1 C1 C2 C3 -2.7(17) . . . . ?
C1 C2 C3 C4 2.9(18) . . . . ?
C2 C3 C4 C5 -1.7(17) . . . . ?
C1 N1 C5 C4 0.1(15) . . . . ?
Ir1 N1 C5 C4 -179.7(7) . . . . ?
C1 N1 C5 C6 178.0(9) . . . . ?
Ir1 N1 C5 C6 -1.8(11) . . . . ?
C3 C4 C5 N1 0.1(15) . . . . ?
C3 C4 C5 C6 -177.7(10) . . . . ?
C7 N2 C6 C5 -178.5(8) . . . . ?
Ir1 N2 C6 C5 3.1(11) . . . . ?
N1 C5 C6 N2 -0.8(13) . . . . ?
C4 C5 C6 N2 177.1(9) . . . . ?
C6 N2 C7 C12 125.5(11) . . . . ?
Ir1 N2 C7 C12 -56.2(12) . . . . ?
C6 N2 C7 C8 -51.9(13) . . . . ?
Ir1 N2 C7 C8 126.4(8) . . . . ?
C12 C7 C8 C9 2.9(14) . . . . ?
N2 C7 C8 C9 -179.7(8) . . . . ?
C7 C8 C9 C10 -2.9(14) . . . . ?
C8 C9 C10 C11 2.6(15) . . . . ?
C8 C9 C10 N3 -178.6(9) . . . . ?
C13 N3 C10 C9 -48.8(14) . . . . ?
Ir2 N3 C10 C9 130.0(8) . . . . ?
C13 N3 C10 C11 130.1(11) . . . . ?
Ir2 N3 C10 C11 -51.1(12) . . . . ?
C9 C10 C11 C12 -2.1(17) . . . . ?
N3 C10 C11 C12 179.0(10) . . . . ?
C10 C11 C12 C7 2.1(18) . . . . ?
C8 C7 C12 C11 -2.5(17) . . . . ?
N2 C7 C12 C11 -179.9(10) . . . . ?
C10 N3 C13 C14 -176.4(9) . . . . ?
Ir2 N3 C13 C14 4.8(13) . . . . ?
C18 N4 C14 C15 -2.8(18) . . . . ?
Ir2 N4 C14 C15 -179.9(10) . . . . ?
C18 N4 C14 C13 172.5(10) . . . . ?
Ir2 N4 C14 C13 -4.6(13) . . . . ?
N3 C13 C14 N4 -0.1(15) . . . . ?
N3 C13 C14 C15 175.2(11) . . . . ?
N4 C14 C15 C16 3(2) . . . . ?
C13 C14 C15 C16 -171.6(12) . . . . ?
C14 C15 C16 C17 -2(2) . . . . ?
C15 C16 C17 C18 0(2) . . . . ?
C14 N4 C18 C17 0.9(19) . . . . ?
Ir2 N4 C18 C17 177.6(10) . . . . ?
C16 C17 C18 N4 1(2) . . . . ?
C23 C19 C20 C21 2.3(13) . . . . ?
C24 C19 C20 C21 -179.1(11) . . . . ?
Ir1 C19 C20 C21 62.5(8) . . . . ?
C23 C19 C20 C25 172.5(11) . . . . ?
C24 C19 C20 C25 -8.9(18) . . . . ?
Ir1 C19 C20 C25 -127.3(12) . . . . ?
C23 C19 C20 Ir1 -60.2(7) . . . . ?
C24 C19 C20 Ir1 118.4(11) . . . . ?
C19 C20 C21 C22 -3.1(13) . . . . ?
C25 C20 C21 C22 -173.0(12) . . . . ?
Ir1 C20 C21 C22 59.1(8) . . . . ?
C19 C20 C21 C26 175.2(13) . . . . ?
C25 C20 C21 C26 5(2) . . . . ?
Ir1 C20 C21 C26 -122.6(14) . . . . ?
C19 C20 C21 Ir1 -62.2(8) . . . . ?
C25 C20 C21 Ir1 127.9(13) . . . . ?
C20 C21 C22 C23 2.7(13) . . . . ?
C26 C21 C22 C23 -175.7(12) . . . . ?
Ir1 C21 C22 C23 62.8(8) . . . . ?
C20 C21 C22 C27 176.3(13) . . . . ?
C26 C21 C22 C27 -2(2) . . . . ?
Ir1 C21 C22 C27 -123.6(14) . . . . ?
C20 C21 C22 Ir1 -60.1(9) . . . . ?
C26 C21 C22 Ir1 121.5(13) . . . . ?
C21 C22 C23 C19 -1.3(12) . . . . ?
C27 C22 C23 C19 -175.0(12) . . . . ?
Ir1 C22 C23 C19 61.3(7) . . . . ?
C21 C22 C23 C28 176.7(11) . . . . ?
C27 C22 C23 C28 3(2) . . . . ?
Ir1 C22 C23 C28 -120.7(11) . . . . ?
C21 C22 C23 Ir1 -62.5(8) . . . . ?
C27 C22 C23 Ir1 123.7(13) . . . . ?
C20 C19 C23 C22 -0.6(12) . . . . ?
C24 C19 C23 C22 -179.2(10) . . . . ?
Ir1 C19 C23 C22 -61.0(7) . . . . ?
C20 C19 C23 C28 -178.6(10) . . . . ?
C24 C19 C23 C28 2.7(16) . . . . ?
Ir1 C19 C23 C28 121.0(11) . . . . ?
C20 C19 C23 Ir1 60.4(8) . . . . ?
C24 C19 C23 Ir1 -118.3(10) . . . . ?
C33 C29 C30 C35 177.1(16) . . . . ?
C34 C29 C30 C35 5(2) . . . . ?
Ir2 C29 C30 C35 -118.5(16) . . . . ?
C33 C29 C30 C31 -1.9(13) . . . . ?
C34 C29 C30 C31 -173.8(13) . . . . ?
Ir2 C29 C30 C31 62.6(7) . . . . ?
C33 C29 C30 Ir2 -64.4(10) . . . . ?
C34 C29 C30 Ir2 123.6(14) . . . . ?
C35 C30 C31 C32 -177.5(14) . . . . ?
C29 C30 C31 C32 1.5(12) . . . . ?
Ir2 C30 C31 C32 64.0(8) . . . . ?
C35 C30 C31 C36 -2(2) . . . . ?
C29 C30 C31 C36 176.7(14) . . . . ?
Ir2 C30 C31 C36 -120.9(14) . . . . ?
C35 C30 C31 Ir2 118.5(15) . . . . ?
C29 C30 C31 Ir2 -62.5(7) . . . . ?
C30 C31 C32 C33 -0.7(14) . . . . ?
C36 C31 C32 C33 -176.1(13) . . . . ?
Ir2 C31 C32 C33 61.1(10) . . . . ?
C30 C31 C32 C37 173.5(12) . . . . ?
C36 C31 C32 C37 -2(2) . . . . ?
Ir2 C31 C32 C37 -124.8(13) . . . . ?
C30 C31 C32 Ir2 -61.7(8) . . . . ?
C36 C31 C32 Ir2 122.8(13) . . . . ?
C30 C29 C33 C32 1.6(16) . . . . ?
C34 C29 C33 C32 174.0(13) . . . . ?
Ir2 C29 C33 C32 -60.1(10) . . . . ?
C30 C29 C33 C38 -178.3(14) . . . . ?
C34 C29 C33 C38 -6(2) . . . . ?
Ir2 C29 C33 C38 120.0(16) . . . . ?
C30 C29 C33 Ir2 61.7(8) . . . . ?
C34 C29 C33 Ir2 -125.9(14) . . . . ?
C31 C32 C33 C29 -0.6(17) . . . . ?
C37 C32 C33 C29 -174.8(12) . . . . ?
Ir2 C32 C33 C29 58.9(10) . . . . ?
C31 C32 C33 C38 179.3(14) . . . . ?
C37 C32 C33 C38 5(2) . . . . ?
Ir2 C32 C33 C38 -121.2(16) . . . . ?
C31 C32 C33 Ir2 -59.5(9) . . . . ?
C37 C32 C33 Ir2 126.3(13) . . . . ?
C43 N5 C39 C40 1.4(18) . . . . ?
Ir3 N5 C39 C40 174.9(10) . . . . ?
N5 C39 C40 C41 1(2) . . . . ?
C39 C40 C41 C42 -1(2) . . . . ?
C40 C41 C42 C43 -1(2) . . . . ?
C39 N5 C43 C44 175.3(11) . . . . ?
Ir3 N5 C43 C44 0.9(14) . . . . ?
C39 N5 C43 C42 -3.2(17) . . . . ?
Ir3 N5 C43 C42 -177.5(10) . . . . ?
C41 C42 C43 N5 3(2) . . . . ?
C41 C42 C43 C44 -175.3(13) . . . . ?
C45 N6 C44 C43 -173.6(10) . . . . ?
Ir3 N6 C44 C43 4.3(14) . . . . ?
N5 C43 C44 N6 -3.5(17) . . . . ?
C42 C43 C44 N6 174.9(12) . . . . ?
C44 N6 C45 C47 -49.3(14) . . . 2_755 ?
Ir3 N6 C45 C47 133.0(9) . . . 2_755 ?
C44 N6 C45 C46 135.0(11) . . . . ?
Ir3 N6 C45 C46 -42.6(13) . . . . ?
C47 C45 C46 C47 7.6(14) 2_755 . . . ?
N6 C45 C46 C47 -176.7(9) . . . . ?
C45 C46 C47 C45 -0.7(14) . . . 2_755 ?
C52 C48 C49 C50 -1.6(15) . . . . ?
C53 C48 C49 C50 -174.7(12) . . . . ?
Ir3 C48 C49 C50 60.8(9) . . . . ?
C52 C48 C49 C54 177.3(15) . . . . ?
C53 C48 C49 C54 4(2) . . . . ?
Ir3 C48 C49 C54 -120.3(16) . . . . ?
C52 C48 C49 Ir3 -62.4(9) . . . . ?
C53 C48 C49 Ir3 124.5(13) . . . . ?
C48 C49 C50 C51 -0.8(15) . . . . ?
C54 C49 C50 C51 -179.7(14) . . . . ?
Ir3 C49 C50 C51 59.3(9) . . . . ?
C48 C49 C50 C55 174.2(13) . . . . ?
C54 C49 C50 C55 -5(2) . . . . ?
Ir3 C49 C50 C55 -125.6(15) . . . . ?
C48 C49 C50 Ir3 -60.1(9) . . . . ?
C54 C49 C50 Ir3 121.0(16) . . . . ?
C49 C50 C51 C52 2.8(14) . . . . ?
C55 C50 C51 C52 -172.3(13) . . . . ?
Ir3 C50 C51 C52 63.3(8) . . . . ?
C49 C50 C51 C56 176.2(13) . . . . ?
C55 C50 C51 C56 1(2) . . . . ?
Ir3 C50 C51 C56 -123.3(13) . . . . ?
C49 C50 C51 Ir3 -60.4(9) . . . . ?
C55 C50 C51 Ir3 124.4(14) . . . . ?
C49 C48 C52 C57 -172.9(13) . . . . ?
C53 C48 C52 C57 0(2) . . . . ?
Ir3 C48 C52 C57 125.3(13) . . . . ?
C49 C48 C52 C51 3.4(14) . . . . ?
C53 C48 C52 C51 176.4(12) . . . . ?
Ir3 C48 C52 C51 -58.4(8) . . . . ?
C49 C48 C52 Ir3 61.8(9) . . . . ?
C53 C48 C52 Ir3 -125.2(13) . . . . ?
C50 C51 C52 C48 -3.9(14) . . . . ?
C56 C51 C52 C48 -177.3(12) . . . . ?
Ir3 C51 C52 C48 59.2(9) . . . . ?
C50 C51 C52 C57 172.6(12) . . . . ?
C56 C51 C52 C57 -1(2) . . . . ?
Ir3 C51 C52 C57 -124.3(13) . . . . ?
C50 C51 C52 Ir3 -63.1(9) . . . . ?
C56 C51 C52 Ir3 123.5(13) . . . . ?
O3 S1 C58 F1 60.1(13) . . . . ?
O1 S1 C58 F1 -179.5(12) . . . . ?
O2 S1 C58 F1 -58.3(14) . . . . ?
O3 S1 C58 F3 -61.9(12) . . . . ?
O1 S1 C58 F3 58.5(12) . . . . ?
O2 S1 C58 F3 179.7(11) . . . . ?
O3 S1 C58 F2 -179.7(10) . . . . ?
O1 S1 C58 F2 -59.3(11) . . . . ?
O2 S1 C58 F2 61.8(11) . . . . ?
O6 S2 C59 F6 -65.0(16) . . . . ?
O4 S2 C59 F6 61.0(14) . . . . ?
O5 S2 C59 F6 176.6(14) . . . . ?
O6 S2 C59 F5 173.1(13) . . . . ?
O4 S2 C59 F5 -60.9(12) . . . . ?
O5 S2 C59 F5 54.6(14) . . . . ?
O6 S2 C59 F4 55.5(14) . . . . ?
O4 S2 C59 F4 -178.6(10) . . . . ?
O5 S2 C59 F4 -63.0(14) . . . . ?
O9 S3 C60 F7 47(3) . . . . ?
O7 S3 C60 F7 176(2) . . . . ?
O8 S3 C60 F7 -64(3) . . . . ?
O9 S3 C60 F8 175.0(16) . . . . ?
O7 S3 C60 F8 -56(2) . . . . ?
O8 S3 C60 F8 64(2) . . . . ?
O9 S3 C60 F9 -69.0(15) . . . . ?
O7 S3 C60 F9 60.0(17) . . . . ?
O8 S3 C60 F9 179.8(16) . . . . ?
C67 C62 C63 C64 0.0 . . . . ?
C68 C62 C63 C64 176.1(18) . . . . ?
C62 C63 C64 C65 0.0 . . . . ?
C63 C64 C65 C66 0.0 . . . . ?
C64 C65 C66 C67 0.0 . . . . ?
C63 C62 C67 C66 0.0 . . . . ?
C68 C62 C67 C66 -176.0(19) . . . . ?
C65 C66 C67 C62 0.0 . . . . ?

_refine_diff_density_max         1.787
_refine_diff_density_min         -2.577
_refine_diff_density_rms         0.213

_shelxl_version_number           2013-2


_chemical_properties_physical    Air-sensitive
_database_code_depnum_ccdc_archive 'CCDC 1004100'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
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#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_3a

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        3a
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C84 H108 B20 Ir4 N8 O8, 4(C F3 O3 S), 3(C H4 O), (C4 H10 O), 4(H2 O)'
_chemical_formula_sum            'C95 H138 B20 F12 Ir4 N8 O28 S4'
_chemical_formula_weight         3181.37

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   17.7262(18)
_cell_length_b                   25.171(3)
_cell_length_c                   27.215(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.667(2)
_cell_angle_gamma                90
_cell_volume                     12083(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    6273
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      23.40

_exptl_crystal_description       sheet
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.749
_exptl_crystal_F_000             6272
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    4.552
_shelx_estimated_absorpt_T_min   0.434
_shelx_estimated_absorpt_T_max   0.839
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.493
_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            72543
_diffrn_reflns_av_unetI/netI     0.1425
_diffrn_reflns_av_R_equivalents  0.1155
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.154
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.972
_reflns_number_total             21257
_reflns_number_gt                11100
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
  
 One OTf- anion was disordered and it was divided into two 
 parts (72:28). C85, C86 and C88 were refined isotropically 
 because NPD and other non-hydrogen atoms were refined 
 anisotropically. 36 DFIX and 26 ISOR instructions were used 
 to restrain anions and Cp* ligands so that there were 192 
 restraints in the data. Hydrogen atoms were put in 
 calculated positions but hydrogen atoms of water molecules 
 could not be found. 
;

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

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
; 
 w=1/[σ²(Fo²)+(0.0876P)²] 
 where P=(Fo²+2Fc²)/3 
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         21257
_refine_ls_number_parameters     1495
_refine_ls_number_restraints     192
_refine_ls_R_factor_all          0.1265
_refine_ls_R_factor_gt           0.0633
_refine_ls_wR_factor_ref         0.1705
_refine_ls_wR_factor_gt          0.1457
_refine_ls_goodness_of_fit_ref   0.911
_refine_ls_restrained_S_all      0.920
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 0.000 0.000 472.4 156.3
2 0.000 0.500 0.500 472.4 153.2
3 0.042 0.787 0.250 9.3 -1.7
4 0.042 0.712 0.750 9.1 -1.9
5 0.061 0.267 0.260 9.6 0.0
6 0.061 0.233 0.760 9.7 -1.3
7 0.059 0.133 0.235 7.0 -0.2
8 0.059 0.367 0.735 7.0 0.1
9 0.263 0.614 0.005 178.6 53.8
10 0.149 0.625 0.261 8.5 0.6
11 0.263 0.886 0.505 178.5 51.7
12 0.149 0.875 0.761 8.5 0.0
13 0.737 0.386 -0.005 178.7 35.6
14 0.737 0.114 0.495 178.8 43.3
15 0.851 0.125 0.239 8.5 0.3
16 0.851 0.375 0.739 8.5 -0.2
17 0.931 0.765 0.239 7.8 0.0
18 0.931 0.735 0.739 8.0 -0.6
19 0.940 0.633 0.265 7.0 1.2
20 0.940 0.867 0.765 7.0 1.9
21 0.951 0.289 0.249 7.5 -0.4
22 0.951 0.211 0.749 7.4 -1.0
_platon_squeeze_details          
; 
 In asymmetric unit of this data, there were disordered 
 solvents (three methanol and one diethyl ether molecules) 
 which could not be restrained properly. Therefore, SQUEEZE 
 algorithm were used to omit them. 
;

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.68545(3) 0.43998(2) 0.64256(2) 0.03480(14) Uani 1 1 d . . . . .
Ir2 Ir 0.70340(3) 0.18662(2) 0.83157(2) 0.03313(14) Uani 1 1 d . . . . .
Ir3 Ir 1.19944(3) 0.16123(2) 0.66075(2) 0.04377(16) Uani 1 1 d . . . . .
Ir4 Ir 1.22924(3) 0.44225(2) 0.82348(2) 0.03988(16) Uani 1 1 d . . . . .
N1 N 0.6162(6) 0.3742(4) 0.6517(4) 0.036(3) Uani 1 1 d . . . . .
N2 N 0.6323(6) 0.4250(4) 0.5719(4) 0.039(3) Uani 1 1 d . . . . .
N3 N 0.6400(6) 0.2570(4) 0.8280(4) 0.037(3) Uani 1 1 d . . . . .
N4 N 0.6801(5) 0.1992(4) 0.9043(4) 0.032(2) Uani 1 1 d . . . . .
N5 N 1.2600(5) 0.2324(4) 0.6611(4) 0.033(3) Uani 1 1 d . . . . .
N6 N 1.2193(7) 0.1723(5) 0.5854(4) 0.051(3) Uani 1 1 d . . . . .
N7 N 1.2936(5) 0.3722(4) 0.8244(4) 0.032(3) Uani 1 1 d . . . . .
N8 N 1.2833(6) 0.4376(4) 0.8944(5) 0.048(3) Uani 1 1 d . . . . .
O1 O 0.7640(5) 0.3790(3) 0.6306(3) 0.043(2) Uani 1 1 d . . . . .
O2 O 0.8246(6) 0.4217(5) 0.5755(4) 0.082(4) Uani 1 1 d . . . . .
O3 O 1.1105(4) 0.2160(3) 0.6445(3) 0.037(2) Uani 1 1 d . . . . .
O4 O 1.0322(5) 0.1609(4) 0.5995(4) 0.066(3) Uani 1 1 d . . . . .
O5 O 0.7911(5) 0.2413(3) 0.8474(3) 0.042(2) Uani 1 1 d . . . . .
O6 O 0.8631(6) 0.1901(4) 0.9008(4) 0.058(3) Uani 1 1 d . . . . .
O7 O 1.1471(5) 0.3895(3) 0.8450(3) 0.042(2) Uani 1 1 d . . . . .
O8 O 1.0921(6) 0.4431(4) 0.8957(4) 0.069(3) Uani 1 1 d . . . . .
O9 O 0.5633(9) 0.5530(6) 0.4038(7) 0.145(7) Uani 1 1 d . . . . .
O10 O 0.6170(14) 0.6205(8) 0.3598(9) 0.222(11) Uani 1 1 d . U . . .
O11 O 0.6834(12) 0.5396(7) 0.3842(9) 0.208(10) Uani 1 1 d . U . . .
O12 O 0.4588(12) 0.6090(8) 0.0946(8) 0.229(11) Uani 1 1 d D U . . .
O13 O 0.3860(9) 0.5823(7) 0.1531(8) 0.182(9) Uani 1 1 d D U . . .
O14 O 0.5245(9) 0.5945(8) 0.1665(7) 0.181(9) Uani 1 1 d D U . . .
O18 O 0.5384(11) 0.7843(10) 0.3488(7) 0.206(11) Uani 1 1 d . . . . .
O19 O 0.5344(12) 0.7510(7) 0.4379(7) 0.178(9) Uani 1 1 d . . . . .
O20 O 0.4156(10) 0.7710(9) 0.3910(10) 0.229(12) Uani 1 1 d . . . . .
B1 B 0.8409(8) 0.2774(7) 0.6006(6) 0.041(4) Uani 1 1 d . . . . .
H1 H 0.7799 0.2661 0.5924 0.050 Uiso 1 1 d R U . . .
B2 B 0.8797(9) 0.3014(7) 0.6604(6) 0.049(5) Uani 1 1 d . . . . .
H2 H 0.8446 0.3057 0.6922 0.058 Uiso 1 1 d R U . . .
B3 B 0.9522(11) 0.3470(7) 0.6486(8) 0.069(6) Uani 1 1 d . U . . .
H3 H 0.9634 0.3817 0.6741 0.082 Uiso 1 1 d R U . . .
B4 B 0.9600(9) 0.3493(8) 0.5848(7) 0.062(6) Uani 1 1 d . . . . .
H4 H 0.9770 0.3869 0.5669 0.075 Uiso 1 1 d R U . . .
B5 B 0.8898(9) 0.3094(8) 0.5556(6) 0.061(6) Uani 1 1 d . . . . .
H5 H 0.8595 0.3195 0.5187 0.074 Uiso 1 1 d R U . . .
B6 B 0.9128(12) 0.2439(7) 0.5738(7) 0.070(6) Uani 1 1 d . . . . .
H6 H 0.9002 0.2087 0.5491 0.084 Uiso 1 1 d R U . . .
B7 B 0.9059(10) 0.2384(8) 0.6353(7) 0.062(5) Uani 1 1 d . . . . .
H7 H 0.8888 0.2000 0.6518 0.074 Uiso 1 1 d R U . . .
B8 B 0.9754(12) 0.2834(7) 0.6683(6) 0.065(6) Uani 1 1 d . . . . .
H8 H 1.0043 0.2754 0.7060 0.078 Uiso 1 1 d R U . . .
B9 B 1.0252(9) 0.3117(6) 0.6219(7) 0.054(5) Uani 1 1 d . . . . .
H9 H 1.0868 0.3225 0.6274 0.065 Uiso 1 1 d R U . . .
B10 B 0.9881(11) 0.2897(7) 0.5639(7) 0.059(5) Uani 1 1 d . . . . .
H10 H 1.0255 0.2861 0.5332 0.071 Uiso 1 1 d R U . . .
B11 B 0.9893(9) 0.2676(7) 0.9136(7) 0.059(5) Uani 1 1 d . . . . .
H11 H 1.0002 0.2337 0.9400 0.071 Uiso 1 1 d R U . . .
B12 B 0.9196(10) 0.3175(7) 0.9211(6) 0.053(5) Uani 1 1 d . . . . .
H12 H 0.8848 0.3178 0.9532 0.064 Uiso 1 1 d R U . . .
B13 B 0.8814(8) 0.3383(6) 0.8637(7) 0.047(4) Uani 1 1 d . . . . .
H13 H 0.8208 0.3515 0.8594 0.056 Uiso 1 1 d R U . . .
B14 B 0.9232(10) 0.3017(7) 0.8174(6) 0.054(5) Uani 1 1 d . . . . .
H14 H 0.8909 0.2921 0.7810 0.065 Uiso 1 1 d R U . . .
B15 B 0.9902(8) 0.2570(8) 0.8485(7) 0.059(6) Uani 1 1 d . . . . .
H15 H 1.0022 0.2168 0.8333 0.071 Uiso 1 1 d R U . . .
B16 B 1.0607(9) 0.2956(6) 0.8848(8) 0.058(6) Uani 1 1 d . . . . .
H16 H 1.1203 0.2812 0.8936 0.070 Uiso 1 1 d R U . . .
B17 B 1.0181(11) 0.3337(8) 0.9265(6) 0.059(5) Uani 1 1 d . . . . .
H17 H 1.0516 0.3449 0.9620 0.071 Uiso 1 1 d R U . . .
B18 B 0.9514(10) 0.3748(8) 0.8964(7) 0.063(6) Uani 1 1 d . . . . .
H18 H 0.9383 0.4143 0.9124 0.075 Uiso 1 1 d R U . . .
B19 B 0.9544(9) 0.3683(8) 0.8317(7) 0.059(5) Uani 1 1 d . . . . .
H19 H 0.9455 0.4029 0.8059 0.071 Uiso 1 1 d R U . . .
B20 B 1.0205(10) 0.3179(7) 0.8230(7) 0.059(5) Uani 1 1 d . . . . .
H20 H 1.0532 0.3182 0.7899 0.071 Uiso 1 1 d R U . . .
S1 S 0.6282(3) 0.5783(2) 0.39043(19) 0.0754(14) Uani 1 1 d D . . . .
S2 S 0.4604(3) 0.5751(2) 0.14130(18) 0.0731(13) Uani 1 1 d D . . . .
S4 S 0.5042(4) 0.7838(3) 0.3947(4) 0.155(3) Uani 1 1 d D . . . .
F1 F 0.6800(15) 0.5702(10) 0.4763(8) 0.300(13) Uani 1 1 d D U . . .
F2 F 0.7422(9) 0.6264(7) 0.4371(8) 0.223(9) Uani 1 1 d D . . . .
F3 F 0.6246(14) 0.6525(8) 0.4469(9) 0.266(12) Uani 1 1 d D . . . .
F4 F 0.4099(9) 0.5044(7) 0.0815(5) 0.177(7) Uani 1 1 d D . . . .
F5 F 0.5306(9) 0.5122(5) 0.0908(7) 0.168(7) Uani 1 1 d D . . . .
F6 F 0.4731(11) 0.4881(10) 0.1569(9) 0.260(11) Uani 1 1 d D U . . .
S3 S 0.4370(4) 0.2942(4) 0.3700(4) 0.059(2) Uani 0.722(18) 1 d D . P A 1
O15 O 0.4967(9) 0.3233(6) 0.3960(8) 0.070(5) Uani 0.722(18) 1 d D U P A 1
O16 O 0.4535(10) 0.2406(6) 0.3617(11) 0.107(9) Uani 0.722(18) 1 d D . P A 1
O17 O 0.3972(14) 0.3224(10) 0.3313(8) 0.154(12) Uani 0.722(18) 1 d D . P A 1
C87 C 0.3610(15) 0.2876(8) 0.4059(9) 0.075(8) Uani 0.722(18) 1 d D . P A 1
F7 F 0.3013(10) 0.2625(11) 0.3815(17) 0.100(6) Uani 0.722(18) 1 d D . P A 1
F8 F 0.3867(16) 0.2644(12) 0.4495(8) 0.198(13) Uani 0.722(18) 1 d D . P A 1
F9 F 0.3378(15) 0.3366(8) 0.4194(13) 0.166(11) Uani 0.722(18) 1 d D U P A 1
S3' S 0.4260(12) 0.2761(8) 0.3774(9) 0.059(2) Uani 0.278(18) 1 d D . P A 2
O15' O 0.468(3) 0.3226(11) 0.3911(19) 0.070(5) Uani 0.278(18) 1 d D . P A 2
O16' O 0.442(2) 0.2311(10) 0.4084(13) 0.056(12) Uani 0.278(18) 1 d D U P A 2
O17' O 0.418(3) 0.2647(17) 0.3260(9) 0.076(15) Uani 0.278(18) 1 d D U P A 2
C87' C 0.342(2) 0.3060(16) 0.3977(13) 0.075(8) Uani 0.278(18) 1 d D . P A 2
F7' F 0.283(2) 0.272(3) 0.389(5) 0.100(6) Uani 0.278(18) 1 d D . P A 2
F8' F 0.3221(16) 0.3489(9) 0.3680(13) 0.059(11) Uani 0.278(18) 1 d D U P A 2
F9' F 0.353(3) 0.311(2) 0.4481(14) 0.096(16) Uani 0.278(18) 1 d D U P A 2
F10 F 0.4651(11) 0.8770(6) 0.3771(7) 0.213(8) Uani 1 1 d D U . . .
F11 F 0.4703(12) 0.8470(8) 0.4575(6) 0.246(10) Uani 1 1 d D U . . .
F12 F 0.5881(9) 0.8565(8) 0.4188(9) 0.257(10) Uani 1 1 d D U . . .
C1 C 0.8756(6) 0.3398(5) 0.6082(5) 0.037(3) Uani 1 1 d . . . . .
C2 C 0.9935(7) 0.2482(5) 0.6155(5) 0.040(3) Uani 1 1 d . . . . .
C3 C 0.8158(8) 0.3838(5) 0.6030(5) 0.042(3) Uani 1 1 d . . . . .
C4 C 1.0480(8) 0.2032(5) 0.6191(5) 0.040(3) Uani 1 1 d . . . . .
C5 C 0.9087(6) 0.2734(5) 0.8748(4) 0.031(3) Uani 1 1 d . . . . .
C6 C 1.0339(7) 0.3608(5) 0.8729(5) 0.039(3) Uani 1 1 d . . . . .
C7 C 0.8494(8) 0.2303(6) 0.8772(5) 0.043(4) Uani 1 1 d . . . . .
C8 C 1.0954(7) 0.4024(6) 0.8707(5) 0.042(3) Uani 1 1 d . . . . .
C9 C 0.6173(8) 0.3462(5) 0.6969(5) 0.041(3) Uani 1 1 d . . . . .
C10 C 0.6883(7) 0.3315(5) 0.7197(5) 0.046(4) Uani 1 1 d . . . . .
H10A H 0.7327 0.3407 0.7047 0.055 Uiso 1 1 calc R U . . .
C11 C 0.6944(7) 0.3039(5) 0.7638(6) 0.050(4) Uani 1 1 d . . . . .
H11A H 0.7427 0.2961 0.7805 0.060 Uiso 1 1 calc R U . . .
C12 C 0.6303(7) 0.2883(5) 0.7824(5) 0.036(3) Uani 1 1 d . . . . .
C13 C 0.5596(7) 0.3015(5) 0.7613(4) 0.032(3) Uani 1 1 d . . . . .
H13A H 0.5156 0.2913 0.7762 0.039 Uiso 1 1 calc R U . . .
C14 C 0.5534(7) 0.3298(5) 0.7182(5) 0.037(3) Uani 1 1 d . . . . .
H14A H 0.5046 0.3384 0.7026 0.044 Uiso 1 1 calc R U . . .
C15 C 0.5713(7) 0.3586(6) 0.6136(6) 0.045(4) Uani 1 1 d . . . . .
H15A H 0.5358 0.3306 0.6156 0.054 Uiso 1 1 calc R U . . .
C16 C 0.5786(8) 0.3857(6) 0.5697(5) 0.043(4) Uani 1 1 d . . . . .
C17 C 0.5352(9) 0.3754(7) 0.5234(6) 0.067(5) Uani 1 1 d . . . . .
H17A H 0.4972 0.3487 0.5201 0.080 Uiso 1 1 calc R U . . .
C18 C 0.5522(13) 0.4073(8) 0.4822(6) 0.091(7) Uani 1 1 d . . . . .
H18A H 0.5274 0.3998 0.4504 0.109 Uiso 1 1 calc R U . . .
C19 C 0.6007(12) 0.4462(7) 0.4874(6) 0.076(6) Uani 1 1 d . . . . .
H19A H 0.6070 0.4693 0.4605 0.091 Uiso 1 1 calc R U . . .
C20 C 0.6418(11) 0.4532(6) 0.5312(6) 0.071(5) Uani 1 1 d . . . . .
H20A H 0.6801 0.4797 0.5333 0.085 Uiso 1 1 calc R U . . .
C21 C 0.6142(8) 0.2739(5) 0.8677(5) 0.043(4) Uani 1 1 d . . . . .
H21 H 0.5821 0.3040 0.8684 0.052 Uiso 1 1 calc R U . . .
C22 C 0.6378(8) 0.2438(5) 0.9100(5) 0.044(4) Uani 1 1 d . . . . .
C23 C 0.6164(10) 0.2576(6) 0.9571(6) 0.060(4) Uani 1 1 d . . . . .
H23 H 0.5818 0.2858 0.9610 0.072 Uiso 1 1 calc R U . . .
C24 C 0.6480(8) 0.2282(7) 0.9979(6) 0.059(4) Uani 1 1 d . . . . .
H24 H 0.6386 0.2386 1.0303 0.071 Uiso 1 1 calc R U . . .
C25 C 0.6920(9) 0.1847(6) 0.9914(5) 0.053(4) Uani 1 1 d . . . . .
H25 H 0.7100 0.1631 1.0187 0.063 Uiso 1 1 calc R U . . .
C26 C 0.7095(8) 0.1730(6) 0.9452(6) 0.055(4) Uani 1 1 d . . . . .
H26 H 0.7442 0.1449 0.9414 0.065 Uiso 1 1 calc R U . . .
C27 C 1.2723(6) 0.2667(5) 0.7043(4) 0.031(3) Uani 1 1 d . . . . .
C28 C 1.3431(7) 0.2865(5) 0.7201(5) 0.038(3) Uani 1 1 d . . . . .
H28 H 1.3860 0.2758 0.7042 0.046 Uiso 1 1 calc R U . . .
C29 C 1.3521(7) 0.3224(5) 0.7597(5) 0.044(4) Uani 1 1 d . . . . .
H29 H 1.4004 0.3368 0.7705 0.053 Uiso 1 1 calc R U . . .
C30 C 1.2886(7) 0.3361(5) 0.7824(5) 0.035(3) Uani 1 1 d . . . . .
C31 C 1.2192(7) 0.3152(5) 0.7657(6) 0.052(4) Uani 1 1 d . . . . .
H31 H 1.1759 0.3260 0.7811 0.062 Uiso 1 1 calc R U . . .
C32 C 1.2105(8) 0.2807(6) 0.7290(6) 0.055(4) Uani 1 1 d . . . . .
H32 H 1.1622 0.2656 0.7196 0.066 Uiso 1 1 calc R U . . .
C33 C 1.2842(9) 0.2491(6) 0.6206(5) 0.053(4) Uani 1 1 d . . . . .
H33 H 1.3140 0.2803 0.6192 0.064 Uiso 1 1 calc R U . . .
C34 C 1.2621(7) 0.2163(6) 0.5764(6) 0.048(4) Uani 1 1 d . . . . .
C35 C 1.2788(10) 0.2286(7) 0.5318(6) 0.073(5) Uani 1 1 d . . . . .
H35 H 1.3071 0.2597 0.5263 0.087 Uiso 1 1 calc R U . . .
C36 C 1.2543(10) 0.1956(9) 0.4935(7) 0.089(6) Uani 1 1 d . . . . .
H36 H 1.2681 0.2019 0.4611 0.107 Uiso 1 1 calc R U . . .
C37 C 1.2083(9) 0.1524(8) 0.5033(7) 0.072(5) Uani 1 1 d . . . . .
H37 H 1.1884 0.1305 0.4767 0.086 Uiso 1 1 calc R U . . .
C38 C 1.1917(7) 0.1410(6) 0.5480(6) 0.050(4) Uani 1 1 d . . . . .
H38 H 1.1609 0.1113 0.5537 0.060 Uiso 1 1 calc R U . . .
C39 C 1.3408(7) 0.3630(5) 0.8608(5) 0.033(3) Uani 1 1 d . . . . .
H39 H 1.3774 0.3354 0.8606 0.040 Uiso 1 1 calc R U . . .
C40 C 1.3361(7) 0.3975(5) 0.9034(5) 0.037(3) Uani 1 1 d . . . . .
C41 C 1.3780(9) 0.3913(6) 0.9490(6) 0.063(5) Uani 1 1 d . . . . .
H41 H 1.4129 0.3628 0.9546 0.075 Uiso 1 1 calc R U . . .
C42 C 1.3682(10) 0.4268(7) 0.9851(6) 0.070(5) Uani 1 1 d . . . . .
H42 H 1.3977 0.4243 1.0161 0.084 Uiso 1 1 calc R U . . .
C43 C 1.3148(12) 0.4669(7) 0.9765(7) 0.083(7) Uani 1 1 d . . . . .
H43 H 1.3069 0.4923 1.0013 0.100 Uiso 1 1 calc R U . . .
C44 C 1.2732(8) 0.4691(6) 0.9305(6) 0.050(4) Uani 1 1 d . . . . .
H44 H 1.2349 0.4954 0.9254 0.060 Uiso 1 1 calc R U . . .
C45 C 0.6392(8) 0.4933(5) 0.6911(5) 0.046(4) Uani 1 1 d . . . . .
C46 C 0.7128(8) 0.4748(6) 0.7146(5) 0.050(4) Uani 1 1 d . . . . .
C47 C 0.7652(8) 0.4930(5) 0.6828(5) 0.046(4) Uani 1 1 d . . . . .
C48 C 0.7292(8) 0.5198(5) 0.6425(6) 0.048(4) Uani 1 1 d . . . . .
C49 C 0.6482(8) 0.5211(5) 0.6468(5) 0.046(4) Uani 1 1 d . . . . .
C50 C 0.5653(8) 0.4829(6) 0.7145(7) 0.070(5) Uani 1 1 d . . . . .
H50A H 0.5584 0.5103 0.7392 0.105 Uiso 1 1 calc R U . . .
H50B H 0.5679 0.4479 0.7304 0.105 Uiso 1 1 calc R U . . .
H50C H 0.5225 0.4837 0.6888 0.105 Uiso 1 1 calc R U . . .
C51 C 0.7329(10) 0.4515(7) 0.7656(7) 0.084(6) Uani 1 1 d . . . . .
H51A H 0.7718 0.4240 0.7639 0.126 Uiso 1 1 calc R U . . .
H51B H 0.6875 0.4357 0.7775 0.126 Uiso 1 1 calc R U . . .
H51C H 0.7524 0.4797 0.7883 0.126 Uiso 1 1 calc R U . . .
C52 C 0.8522(9) 0.4856(7) 0.6897(7) 0.083(6) Uani 1 1 d . . . . .
H52A H 0.8704 0.4759 0.6581 0.125 Uiso 1 1 calc R U . . .
H52B H 0.8651 0.4573 0.7139 0.125 Uiso 1 1 calc R U . . .
H52C H 0.8763 0.5188 0.7016 0.125 Uiso 1 1 calc R U . . .
C53 C 0.7642(10) 0.5492(6) 0.6014(6) 0.074(5) Uani 1 1 d . . . . .
H53A H 0.7928 0.5799 0.6152 0.111 Uiso 1 1 calc R U . . .
H53B H 0.7239 0.5613 0.5766 0.111 Uiso 1 1 calc R U . . .
H53C H 0.7983 0.5253 0.5857 0.111 Uiso 1 1 calc R U . . .
C54 C 0.5844(9) 0.5442(5) 0.6145(6) 0.059(4) Uani 1 1 d . . . . .
H54A H 0.5373 0.5258 0.6202 0.088 Uiso 1 1 calc R U . . .
H54B H 0.5940 0.5401 0.5799 0.088 Uiso 1 1 calc R U . . .
H54C H 0.5796 0.5821 0.6221 0.088 Uiso 1 1 calc R U . . .
C55 C 0.7067(8) 0.1573(5) 0.7564(5) 0.044(4) Uani 1 1 d . . . . .
C56 C 0.7659(7) 0.1339(5) 0.7885(5) 0.038(3) Uani 1 1 d . . . . .
C57 C 0.7379(8) 0.1052(5) 0.8243(6) 0.047(4) Uani 1 1 d . . . . .
C58 C 0.6557(7) 0.1089(5) 0.8189(5) 0.041(3) Uani 1 1 d . . . . .
C59 C 0.6378(8) 0.1405(5) 0.7772(5) 0.039(3) Uani 1 1 d . . . . .
C60 C 0.7185(11) 0.1879(7) 0.7109(6) 0.085(6) Uani 1 1 d . . . . .
H60A H 0.7597 0.2135 0.7184 0.128 Uiso 1 1 calc R U . . .
H60B H 0.6718 0.2069 0.6995 0.128 Uiso 1 1 calc R U . . .
H60C H 0.7319 0.1635 0.6851 0.128 Uiso 1 1 calc R U . . .
C61 C 0.8484(9) 0.1387(7) 0.7809(7) 0.094(7) Uani 1 1 d . . . . .
H61A H 0.8783 0.1158 0.8045 0.141 Uiso 1 1 calc R U . . .
H61B H 0.8647 0.1757 0.7860 0.141 Uiso 1 1 calc R U . . .
H61C H 0.8561 0.1278 0.7472 0.141 Uiso 1 1 calc R U . . .
C62 C 0.7834(12) 0.0695(6) 0.8642(8) 0.104(7) Uani 1 1 d . U . . .
H62A H 0.8003 0.0372 0.8485 0.155 Uiso 1 1 calc R U . . .
H62B H 0.7506 0.0600 0.8898 0.155 Uiso 1 1 calc R U . . .
H62C H 0.8276 0.0892 0.8791 0.155 Uiso 1 1 calc R U . . .
C63 C 0.5993(9) 0.0831(6) 0.8500(7) 0.076(5) Uani 1 1 d . U . . .
H63A H 0.5621 0.1096 0.8583 0.114 Uiso 1 1 calc R U . . .
H63B H 0.6262 0.0689 0.8804 0.114 Uiso 1 1 calc R U . . .
H63C H 0.5732 0.0541 0.8312 0.114 Uiso 1 1 calc R U . . .
C64 C 0.5609(10) 0.1535(7) 0.7560(6) 0.080(6) Uani 1 1 d . U . . .
H64A H 0.5351 0.1210 0.7438 0.120 Uiso 1 1 calc R U . . .
H64B H 0.5634 0.1785 0.7286 0.120 Uiso 1 1 calc R U . . .
H64C H 0.5329 0.1697 0.7815 0.120 Uiso 1 1 calc R U . . .
C65 C 1.1425(9) 0.1115(6) 0.7121(7) 0.067(5) Uani 1 1 d . . . . .
C66 C 1.1629(9) 0.0817(7) 0.6722(7) 0.068(5) Uani 1 1 d . U . . .
C67 C 1.2431(9) 0.0817(6) 0.6693(6) 0.053(4) Uani 1 1 d . . . . .
C68 C 1.2734(11) 0.1152(8) 0.7116(8) 0.092(7) Uani 1 1 d . . . . .
C69 C 1.2104(10) 0.1346(6) 0.7376(5) 0.054(4) Uani 1 1 d . . . . .
C70 C 1.0641(10) 0.1232(8) 0.7267(7) 0.092(7) Uani 1 1 d . . . . .
H70A H 1.0261 0.1106 0.7008 0.138 Uiso 1 1 calc R U . . .
H70B H 1.0584 0.1616 0.7309 0.138 Uiso 1 1 calc R U . . .
H70C H 1.0572 0.1052 0.7578 0.138 Uiso 1 1 calc R U . . .
C71 C 1.1106(11) 0.0440(7) 0.6398(8) 0.100(7) Uani 1 1 d . . . . .
H71A H 1.1142 0.0081 0.6538 0.151 Uiso 1 1 calc R U . . .
H71B H 1.1261 0.0434 0.6063 0.151 Uiso 1 1 calc R U . . .
H71C H 1.0581 0.0565 0.6389 0.151 Uiso 1 1 calc R U . . .
C72 C 1.2918(14) 0.0565(8) 0.6340(9) 0.128(9) Uani 1 1 d . U . . .
H72A H 1.3093 0.0218 0.6469 0.192 Uiso 1 1 calc R U . . .
H72B H 1.3357 0.0793 0.6303 0.192 Uiso 1 1 calc R U . . .
H72C H 1.2624 0.0519 0.6019 0.192 Uiso 1 1 calc R U . . .
C73 C 1.3526(11) 0.1293(9) 0.7287(8) 0.113(8) Uani 1 1 d . . . . .
H73A H 1.3533 0.1624 0.7478 0.169 Uiso 1 1 calc R U . . .
H73B H 1.3813 0.1342 0.7001 0.169 Uiso 1 1 calc R U . . .
H73C H 1.3756 0.1008 0.7495 0.169 Uiso 1 1 calc R U . . .
C74 C 1.2124(13) 0.1635(8) 0.7834(7) 0.108(7) Uani 1 1 d . . . . .
H74A H 1.2625 0.1796 0.7909 0.162 Uiso 1 1 calc R U . . .
H74B H 1.2022 0.1391 0.8101 0.162 Uiso 1 1 calc R U . . .
H74C H 1.1737 0.1915 0.7804 0.162 Uiso 1 1 calc R U . . .
C75 C 1.1886(10) 0.5230(5) 0.8133(7) 0.065(5) Uani 1 1 d . . . . .
C76 C 1.2685(9) 0.5195(6) 0.8048(7) 0.064(5) Uani 1 1 d . . . . .
C77 C 1.2802(8) 0.4850(6) 0.7640(6) 0.052(4) Uani 1 1 d . . . . .
C78 C 1.2029(9) 0.4672(6) 0.7470(5) 0.056(4) Uani 1 1 d . . . . .
C79 C 1.1494(9) 0.4900(6) 0.7729(8) 0.071(5) Uani 1 1 d . . . . .
C80 C 1.1557(12) 0.5571(6) 0.8479(8) 0.099(7) Uani 1 1 d . U . . .
H80A H 1.1485 0.5927 0.8338 0.149 Uiso 1 1 calc R U . . .
H80B H 1.1896 0.5590 0.8786 0.149 Uiso 1 1 calc R U . . .
H80C H 1.1065 0.5426 0.8550 0.149 Uiso 1 1 calc R U . . .
C81 C 1.3287(11) 0.5505(6) 0.8355(7) 0.088(6) Uani 1 1 d . U . . .
H81A H 1.3478 0.5788 0.8154 0.132 Uiso 1 1 calc R U . . .
H81B H 1.3704 0.5266 0.8471 0.132 Uiso 1 1 calc R U . . .
H81C H 1.3069 0.5661 0.8639 0.132 Uiso 1 1 calc R U . . .
C82 C 1.3523(9) 0.4714(7) 0.7458(7) 0.081(6) Uani 1 1 d . . . . .
H82A H 1.3682 0.5004 0.7250 0.122 Uiso 1 1 calc R U . . .
H82B H 1.3465 0.4387 0.7263 0.122 Uiso 1 1 calc R U . . .
H82C H 1.3907 0.4661 0.7738 0.122 Uiso 1 1 calc R U . . .
C83 C 1.1828(11) 0.4303(8) 0.7010(7) 0.098(7) Uani 1 1 d . . . . .
H83A H 1.1336 0.4133 0.7036 0.148 Uiso 1 1 calc R U . . .
H83B H 1.2220 0.4030 0.6999 0.148 Uiso 1 1 calc R U . . .
H83C H 1.1803 0.4517 0.6708 0.148 Uiso 1 1 calc R U . . .
C84 C 1.0649(9) 0.4806(8) 0.7672(8) 0.099(7) Uani 1 1 d . U . . .
H84A H 1.0411 0.5035 0.7410 0.148 Uiso 1 1 calc R U . . .
H84B H 1.0440 0.4888 0.7983 0.148 Uiso 1 1 calc R U . . .
H84C H 1.0546 0.4433 0.7585 0.148 Uiso 1 1 calc R U . . .
C85 C 0.6722(13) 0.6090(10) 0.4445(8) 0.174(13) Uiso 1 1 d D . . . .
C86 C 0.4700(12) 0.5174(13) 0.1137(9) 0.173(13) Uiso 1 1 d D . . . .
C88 C 0.5087(12) 0.8509(8) 0.4152(8) 0.25(2) Uiso 1 1 d D . . . .
O21 O 0.0299(9) 0.8856(7) 0.0629(7) 0.151(7) Uani 1 1 d . . . . .
O22 O 0.8649(17) 0.4452(9) 0.4824(7) 0.232(12) Uani 1 1 d . . . . .
O23 O 0.0979(16) 0.4695(11) 0.0022(8) 0.249(12) Uani 1 1 d . U . . .
O24 O 0.0608(15) 0.5894(8) 0.9568(7) 0.220(11) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 N2 2.090(11) . ?
Ir1 N1 2.091(10) . ?
Ir1 C45 2.106(12) . ?
Ir1 O1 2.118(8) . ?
Ir1 C48 2.153(13) . ?
Ir1 C49 2.154(13) . ?
Ir1 C46 2.159(13) . ?
Ir1 C47 2.162(15) . ?
Ir2 N4 2.084(10) . ?
Ir2 O5 2.089(8) . ?
Ir2 N3 2.094(10) . ?
Ir2 C59 2.133(13) . ?
Ir2 C58 2.144(13) . ?
Ir2 C56 2.149(12) . ?
Ir2 C57 2.153(13) . ?
Ir2 C55 2.182(13) . ?
Ir3 N5 2.089(10) . ?
Ir3 O3 2.108(8) . ?
Ir3 N6 2.133(11) . ?
Ir3 C66 2.136(16) . ?
Ir3 C68 2.150(19) . ?
Ir3 C67 2.150(14) . ?
Ir3 C69 2.187(14) . ?
Ir3 C65 2.196(16) . ?
Ir4 N8 2.071(13) . ?
Ir4 O7 2.095(8) . ?
Ir4 N7 2.099(10) . ?
Ir4 C76 2.144(14) . ?
Ir4 C75 2.165(13) . ?
Ir4 C78 2.181(14) . ?
Ir4 C77 2.210(13) . ?
Ir4 C79 2.226(17) . ?
N1 C15 1.305(16) . ?
N1 C9 1.416(16) . ?
N2 C20 1.340(18) . ?
N2 C16 1.371(17) . ?
N3 C21 1.287(15) . ?
N3 C12 1.465(16) . ?
N4 C26 1.354(17) . ?
N4 C22 1.366(16) . ?
N5 C33 1.292(15) . ?
N5 C27 1.455(15) . ?
N6 C38 1.341(17) . ?
N6 C34 1.376(17) . ?
N7 C39 1.254(15) . ?
N7 C30 1.454(15) . ?
N8 C44 1.289(17) . ?
N8 C40 1.382(16) . ?
O1 C3 1.248(15) . ?
O2 C3 1.233(15) . ?
O3 C4 1.287(15) . ?
O4 C4 1.211(15) . ?
O5 C7 1.281(16) . ?
O6 C7 1.211(16) . ?
O7 C8 1.251(14) . ?
O8 C8 1.232(15) . ?
O9 S1 1.396(14) . ?
O10 S1 1.354(16) . ?
O11 S1 1.403(17) . ?
O12 S2 1.528(15) . ?
O13 S2 1.398(13) . ?
O14 S2 1.360(12) . ?
O18 S4 1.440(17) . ?
O19 S4 1.493(17) . ?
O20 S4 1.597(17) . ?
B1 C1 1.69(2) . ?
B1 B7 1.72(2) . ?
B1 B6 1.75(2) . ?
B1 B5 1.76(2) . ?
B1 B2 1.81(2) . ?
B2 C1 1.71(2) . ?
B2 B8 1.75(2) . ?
B2 B3 1.78(3) . ?
B2 B7 1.80(2) . ?
B3 C1 1.67(2) . ?
B3 B8 1.72(2) . ?
B3 B4 1.76(3) . ?
B3 B9 1.78(2) . ?
B4 B10 1.70(3) . ?
B4 C1 1.699(19) . ?
B4 B5 1.73(3) . ?
B4 B9 1.74(2) . ?
B5 C1 1.66(2) . ?
B5 B6 1.76(3) . ?
B5 B10 1.80(2) . ?
B6 B7 1.70(3) . ?
B6 C2 1.74(2) . ?
B6 B10 1.80(3) . ?
B7 C2 1.71(2) . ?
B7 B8 1.84(3) . ?
B8 C2 1.743(19) . ?
B8 B9 1.76(2) . ?
B9 C2 1.70(2) . ?
B9 B10 1.74(3) . ?
B10 C2 1.75(2) . ?
B11 C5 1.70(2) . ?
B11 B16 1.70(2) . ?
B11 B17 1.76(3) . ?
B11 B12 1.79(3) . ?
B11 B15 1.79(3) . ?
B12 C5 1.67(2) . ?
B12 B18 1.71(2) . ?
B12 B13 1.72(2) . ?
B12 B17 1.78(2) . ?
B13 B18 1.72(2) . ?
B13 C5 1.72(2) . ?
B13 B14 1.78(2) . ?
B13 B19 1.80(2) . ?
B14 C5 1.758(19) . ?
B14 B20 1.77(2) . ?
B14 B15 1.79(3) . ?
B14 B19 1.80(2) . ?
B15 C5 1.726(18) . ?
B15 B20 1.79(3) . ?
B15 B16 1.80(2) . ?
B16 B17 1.72(2) . ?
B16 C6 1.73(2) . ?
B16 B20 1.85(3) . ?
B17 C6 1.66(2) . ?
B17 B18 1.72(3) . ?
B18 C6 1.69(2) . ?
B18 B19 1.77(3) . ?
B19 C6 1.72(2) . ?
B19 B20 1.76(3) . ?
B20 C6 1.73(2) . ?
S1 C85 1.772(18) . ?
S2 C86 1.65(3) . ?
S4 C88 1.776(19) . ?
F1 C85 1.304(17) . ?
F2 C85 1.349(17) . ?
F3 C85 1.387(17) . ?
F4 C86 1.351(18) . ?
F5 C86 1.301(18) . ?
F6 C86 1.386(17) . ?
S3 O17 1.401(15) . ?
S3 O16 1.406(14) . ?
S3 O15 1.418(12) . ?
S3 C87 1.75(3) . ?
C87 F7 1.351(18) . ?
C87 F8 1.360(18) . ?
C87 F9 1.363(16) . ?
S3' O15' 1.420(17) . ?
S3' O17' 1.420(17) . ?
S3' O16' 1.426(17) . ?
S3' C87' 1.80(2) . ?
C87' F7' 1.35(2) . ?
C87' F9' 1.37(2) . ?
C87' F8' 1.37(2) . ?
F10 C88 1.395(18) . ?
F11 C88 1.399(18) . ?
F12 C88 1.408(17) . ?
C1 C3 1.530(17) . ?
C2 C4 1.487(17) . ?
C5 C7 1.516(17) . ?
C6 C8 1.516(17) . ?
C9 C14 1.384(17) . ?
C9 C10 1.396(17) . ?
C10 C11 1.381(18) . ?
C11 C12 1.349(16) . ?
C12 C13 1.368(16) . ?
C13 C14 1.366(16) . ?
C15 C16 1.392(18) . ?
C16 C17 1.43(2) . ?
C17 C18 1.43(2) . ?
C18 C19 1.30(3) . ?
C19 C20 1.35(2) . ?
C21 C22 1.408(18) . ?
C22 C23 1.416(18) . ?
C23 C24 1.40(2) . ?
C24 C25 1.37(2) . ?
C25 C26 1.357(19) . ?
C27 C28 1.380(16) . ?
C27 C32 1.387(17) . ?
C28 C29 1.402(17) . ?
C29 C30 1.381(16) . ?
C30 C31 1.373(17) . ?
C31 C32 1.321(19) . ?
C33 C34 1.479(19) . ?
C34 C35 1.314(19) . ?
C35 C36 1.37(2) . ?
C36 C37 1.40(2) . ?
C37 C38 1.31(2) . ?
C39 C40 1.457(17) . ?
C40 C41 1.392(19) . ?
C41 C42 1.35(2) . ?
C42 C43 1.39(2) . ?
C43 C44 1.39(2) . ?
C45 C49 1.417(19) . ?
C45 C46 1.473(19) . ?
C45 C50 1.533(18) . ?
C46 C47 1.408(19) . ?
C46 C51 1.51(2) . ?
C47 C48 1.389(19) . ?
C47 C52 1.55(2) . ?
C48 C49 1.453(18) . ?
C48 C53 1.523(18) . ?
C49 C54 1.481(19) . ?
C55 C56 1.425(19) . ?
C55 C59 1.459(18) . ?
C55 C60 1.49(2) . ?
C56 C57 1.346(18) . ?
C56 C61 1.502(18) . ?
C57 C58 1.453(18) . ?
C57 C62 1.57(2) . ?
C58 C59 1.397(18) . ?
C58 C63 1.518(18) . ?
C59 C64 1.46(2) . ?
C65 C66 1.40(2) . ?
C65 C69 1.45(2) . ?
C65 C70 1.51(2) . ?
C66 C67 1.43(2) . ?
C66 C71 1.54(2) . ?
C67 C68 1.48(3) . ?
C67 C72 1.49(2) . ?
C68 C69 1.46(2) . ?
C68 C73 1.48(3) . ?
C69 C74 1.44(2) . ?
C75 C80 1.44(2) . ?
C75 C76 1.46(2) . ?
C75 C79 1.49(2) . ?
C76 C77 1.44(2) . ?
C76 C81 1.51(2) . ?
C77 C82 1.456(19) . ?
C77 C78 1.47(2) . ?
C78 C79 1.36(2) . ?
C78 C83 1.57(2) . ?
C79 C84 1.51(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
N2 Ir1 N1 75.6(4) . . ?
N2 Ir1 C45 121.6(5) . . ?
N1 Ir1 C45 99.2(5) . . ?
N2 Ir1 O1 88.4(4) . . ?
N1 Ir1 O1 81.2(4) . . ?
C45 Ir1 O1 149.4(5) . . ?
N2 Ir1 C48 107.2(5) . . ?
N1 Ir1 C48 162.7(4) . . ?
C45 Ir1 C48 64.5(5) . . ?
O1 Ir1 C48 115.7(4) . . ?
N2 Ir1 C49 96.1(5) . . ?
N1 Ir1 C49 123.9(5) . . ?
C45 Ir1 C49 38.9(5) . . ?
O1 Ir1 C49 154.8(4) . . ?
C48 Ir1 C49 39.4(5) . . ?
N2 Ir1 C46 161.7(5) . . ?
N1 Ir1 C46 107.1(5) . . ?
C45 Ir1 C46 40.4(5) . . ?
O1 Ir1 C46 110.0(5) . . ?
C48 Ir1 C46 64.8(6) . . ?
C49 Ir1 C46 67.0(6) . . ?
N2 Ir1 C47 142.2(5) . . ?
N1 Ir1 C47 142.2(5) . . ?
C45 Ir1 C47 64.2(5) . . ?
O1 Ir1 C47 96.8(4) . . ?
C48 Ir1 C47 37.5(5) . . ?
C49 Ir1 C47 64.9(5) . . ?
C46 Ir1 C47 38.0(5) . . ?
N4 Ir2 O5 85.3(4) . . ?
N4 Ir2 N3 76.1(4) . . ?
O5 Ir2 N3 80.6(4) . . ?
N4 Ir2 C59 126.6(4) . . ?
O5 Ir2 C59 147.7(4) . . ?
N3 Ir2 C59 100.0(5) . . ?
N4 Ir2 C58 100.3(4) . . ?
O5 Ir2 C58 155.1(4) . . ?
N3 Ir2 C58 124.2(4) . . ?
C59 Ir2 C58 38.1(5) . . ?
N4 Ir2 C56 140.6(5) . . ?
O5 Ir2 C56 96.1(4) . . ?
N3 Ir2 C56 143.1(5) . . ?
C59 Ir2 C56 64.0(5) . . ?
C58 Ir2 C56 64.3(5) . . ?
N4 Ir2 C57 108.5(5) . . ?
O5 Ir2 C57 115.7(4) . . ?
N3 Ir2 C57 163.0(4) . . ?
C59 Ir2 C57 63.8(5) . . ?
C58 Ir2 C57 39.5(5) . . ?
C56 Ir2 C57 36.5(5) . . ?
N4 Ir2 C55 165.4(4) . . ?
O5 Ir2 C55 109.1(4) . . ?
N3 Ir2 C55 107.8(5) . . ?
C59 Ir2 C55 39.5(5) . . ?
C58 Ir2 C55 65.6(5) . . ?
C56 Ir2 C55 38.4(5) . . ?
C57 Ir2 C55 63.7(5) . . ?
N5 Ir3 O3 79.2(3) . . ?
N5 Ir3 N6 76.0(4) . . ?
O3 Ir3 N6 84.4(4) . . ?
N5 Ir3 C66 165.1(5) . . ?
O3 Ir3 C66 114.4(5) . . ?
N6 Ir3 C66 110.1(6) . . ?
N5 Ir3 C68 100.3(7) . . ?
O3 Ir3 C68 152.1(6) . . ?
N6 Ir3 C68 122.8(6) . . ?
C66 Ir3 C68 64.8(7) . . ?
N5 Ir3 C67 128.2(5) . . ?
O3 Ir3 C67 152.3(5) . . ?
N6 Ir3 C67 97.7(5) . . ?
C66 Ir3 C67 39.0(5) . . ?
C68 Ir3 C67 40.4(7) . . ?
N5 Ir3 C69 105.2(5) . . ?
O3 Ir3 C69 113.3(5) . . ?
N6 Ir3 C69 162.2(5) . . ?
C66 Ir3 C69 64.7(6) . . ?
C68 Ir3 C69 39.4(6) . . ?
C67 Ir3 C69 67.3(6) . . ?
N5 Ir3 C65 139.0(6) . . ?
O3 Ir3 C65 97.2(5) . . ?
N6 Ir3 C65 144.8(6) . . ?
C66 Ir3 C65 37.6(6) . . ?
C68 Ir3 C65 64.6(6) . . ?
C67 Ir3 C65 65.4(6) . . ?
C69 Ir3 C65 38.6(6) . . ?
N8 Ir4 O7 88.5(4) . . ?
N8 Ir4 N7 75.0(4) . . ?
O7 Ir4 N7 81.7(3) . . ?
N8 Ir4 C76 98.1(6) . . ?
O7 Ir4 C76 153.1(5) . . ?
N7 Ir4 C76 125.2(5) . . ?
N8 Ir4 C75 106.9(6) . . ?
O7 Ir4 C75 113.5(5) . . ?
N7 Ir4 C75 164.5(5) . . ?
C76 Ir4 C75 39.6(6) . . ?
N8 Ir4 C78 160.3(5) . . ?
O7 Ir4 C78 111.1(5) . . ?
N7 Ir4 C78 108.5(5) . . ?
C76 Ir4 C78 63.6(7) . . ?
C75 Ir4 C78 64.5(6) . . ?
N8 Ir4 C77 121.6(5) . . ?
O7 Ir4 C77 149.2(5) . . ?
N7 Ir4 C77 99.0(5) . . ?
C76 Ir4 C77 38.6(6) . . ?
C75 Ir4 C77 66.6(6) . . ?
C78 Ir4 C77 39.2(6) . . ?
N8 Ir4 C79 144.5(6) . . ?
O7 Ir4 C79 95.6(5) . . ?
N7 Ir4 C79 140.5(6) . . ?
C76 Ir4 C79 64.2(6) . . ?
C75 Ir4 C79 39.7(6) . . ?
C78 Ir4 C79 36.0(6) . . ?
C77 Ir4 C79 64.2(6) . . ?
C15 N1 C9 119.8(11) . . ?
C15 N1 Ir1 117.5(9) . . ?
C9 N1 Ir1 122.7(9) . . ?
C20 N2 C16 119.3(13) . . ?
C20 N2 Ir1 125.7(11) . . ?
C16 N2 Ir1 114.8(8) . . ?
C21 N3 C12 120.7(11) . . ?
C21 N3 Ir2 118.3(9) . . ?
C12 N3 Ir2 120.8(8) . . ?
C26 N4 C22 118.4(12) . . ?
C26 N4 Ir2 127.6(9) . . ?
C22 N4 Ir2 113.3(8) . . ?
C33 N5 C27 117.5(11) . . ?
C33 N5 Ir3 119.2(9) . . ?
C27 N5 Ir3 123.2(7) . . ?
C38 N6 C34 120.2(13) . . ?
C38 N6 Ir3 124.8(11) . . ?
C34 N6 Ir3 114.9(10) . . ?
C39 N7 C30 119.3(11) . . ?
C39 N7 Ir4 118.9(9) . . ?
C30 N7 Ir4 121.7(8) . . ?
C44 N8 C40 117.2(13) . . ?
C44 N8 Ir4 126.1(10) . . ?
C40 N8 Ir4 116.7(8) . . ?
C3 O1 Ir1 123.8(8) . . ?
C4 O3 Ir3 122.3(8) . . ?
C7 O5 Ir2 121.7(8) . . ?
C8 O7 Ir4 124.0(8) . . ?
C1 B1 B7 104.3(12) . . ?
C1 B1 B6 103.2(11) . . ?
B7 B1 B6 58.5(10) . . ?
C1 B1 B5 57.5(9) . . ?
B7 B1 B5 107.0(11) . . ?
B6 B1 B5 60.1(10) . . ?
C1 B1 B2 58.6(9) . . ?
B7 B1 B2 61.5(9) . . ?
B6 B1 B2 108.1(11) . . ?
B5 B1 B2 107.7(12) . . ?
C1 B2 B8 102.0(10) . . ?
C1 B2 B3 57.2(9) . . ?
B8 B2 B3 58.6(10) . . ?
C1 B2 B7 99.9(11) . . ?
B8 B2 B7 62.3(10) . . ?
B3 B2 B7 106.3(11) . . ?
C1 B2 B1 57.3(8) . . ?
B8 B2 B1 107.5(11) . . ?
B3 B2 B1 105.7(12) . . ?
B7 B2 B1 57.0(9) . . ?
C1 B3 B8 104.8(14) . . ?
C1 B3 B4 59.4(10) . . ?
B8 B3 B4 107.4(13) . . ?
C1 B3 B2 59.5(10) . . ?
B8 B3 B2 59.9(11) . . ?
B4 B3 B2 109.2(14) . . ?
C1 B3 B9 104.6(13) . . ?
B8 B3 B9 60.3(10) . . ?
B4 B3 B9 58.9(10) . . ?
B2 B3 B9 108.7(12) . . ?
B10 B4 C1 107.3(13) . . ?
B10 B4 B5 63.4(11) . . ?
C1 B4 B5 58.0(9) . . ?
B10 B4 B9 60.9(10) . . ?
C1 B4 B9 105.4(12) . . ?
B5 B4 B9 110.9(13) . . ?
B10 B4 B3 110.8(13) . . ?
C1 B4 B3 57.9(9) . . ?
B5 B4 B3 108.2(12) . . ?
B9 B4 B3 61.3(11) . . ?
C1 B5 B4 60.0(9) . . ?
C1 B5 B6 103.8(12) . . ?
B4 B5 B6 106.2(12) . . ?
C1 B5 B1 59.0(9) . . ?
B4 B5 B1 109.0(12) . . ?
B6 B5 B1 59.5(11) . . ?
C1 B5 B10 104.2(11) . . ?
B4 B5 B10 57.4(10) . . ?
B6 B5 B10 60.8(10) . . ?
B1 B5 B10 108.7(12) . . ?
B7 B6 C2 59.7(10) . . ?
B7 B6 B1 60.0(10) . . ?
C2 B6 B1 106.5(11) . . ?
B7 B6 B5 108.5(12) . . ?
C2 B6 B5 106.1(13) . . ?
B1 B6 B5 60.4(9) . . ?
B7 B6 B10 109.0(13) . . ?
C2 B6 B10 59.0(10) . . ?
B1 B6 B10 109.5(12) . . ?
B5 B6 B10 60.8(11) . . ?
B6 B7 C2 61.4(10) . . ?
B6 B7 B1 61.5(10) . . ?
C2 B7 B1 108.9(12) . . ?
B6 B7 B2 110.4(13) . . ?
C2 B7 B2 105.6(12) . . ?
B1 B7 B2 61.6(10) . . ?
B6 B7 B8 108.8(13) . . ?
C2 B7 B8 58.7(9) . . ?
B1 B7 B8 107.2(13) . . ?
B2 B7 B8 57.3(10) . . ?
B3 B8 C2 105.9(12) . . ?
B3 B8 B2 61.5(10) . . ?
C2 B8 B2 106.7(13) . . ?
B3 B8 B9 61.5(10) . . ?
C2 B8 B9 58.0(8) . . ?
B2 B8 B9 110.9(12) . . ?
B3 B8 B7 107.0(14) . . ?
C2 B8 B7 57.0(9) . . ?
B2 B8 B7 60.4(11) . . ?
B9 B8 B7 105.0(12) . . ?
C2 B9 B4 105.0(13) . . ?
C2 B9 B10 61.0(9) . . ?
B4 B9 B10 58.4(11) . . ?
C2 B9 B8 60.5(9) . . ?
B4 B9 B8 106.5(12) . . ?
B10 B9 B8 110.4(13) . . ?
C2 B9 B3 105.3(11) . . ?
B4 B9 B3 59.8(10) . . ?
B10 B9 B3 107.7(13) . . ?
B8 B9 B3 58.2(10) . . ?
B4 B10 B9 60.7(10) . . ?
B4 B10 C2 104.7(12) . . ?
B9 B10 C2 58.3(9) . . ?
B4 B10 B5 59.2(11) . . ?
B9 B10 B5 107.5(11) . . ?
C2 B10 B5 104.0(11) . . ?
B4 B10 B6 105.6(12) . . ?
B9 B10 B6 106.7(12) . . ?
C2 B10 B6 58.7(9) . . ?
B5 B10 B6 58.4(10) . . ?
C5 B11 B16 107.2(13) . . ?
C5 B11 B17 104.5(12) . . ?
B16 B11 B17 59.3(9) . . ?
C5 B11 B12 57.4(9) . . ?
B16 B11 B12 108.4(12) . . ?
B17 B11 B12 60.3(10) . . ?
C5 B11 B15 59.2(9) . . ?
B16 B11 B15 61.8(10) . . ?
B17 B11 B15 107.8(12) . . ?
B12 B11 B15 106.9(12) . . ?
C5 B12 B18 106.3(11) . . ?
C5 B12 B13 60.9(9) . . ?
B18 B12 B13 60.2(10) . . ?
C5 B12 B17 104.6(11) . . ?
B18 B12 B17 58.8(10) . . ?
B13 B12 B17 107.4(11) . . ?
C5 B12 B11 58.6(9) . . ?
B18 B12 B11 106.9(11) . . ?
B13 B12 B11 109.0(12) . . ?
B17 B12 B11 59.2(10) . . ?
B18 B13 B12 59.6(11) . . ?
B18 B13 C5 103.9(12) . . ?
B12 B13 C5 58.2(9) . . ?
B18 B13 B14 108.3(11) . . ?
B12 B13 B14 109.3(12) . . ?
C5 B13 B14 60.2(9) . . ?
B18 B13 B19 60.6(9) . . ?
B12 B13 B19 109.3(12) . . ?
C5 B13 B19 106.3(11) . . ?
B14 B13 B19 60.3(9) . . ?
C5 B14 B20 104.1(12) . . ?
C5 B14 B13 58.2(8) . . ?
B20 B14 B13 106.9(12) . . ?
C5 B14 B15 58.2(8) . . ?
B20 B14 B15 60.3(10) . . ?
B13 B14 B15 107.1(12) . . ?
C5 B14 B19 104.7(11) . . ?
B20 B14 B19 59.2(10) . . ?
B13 B14 B19 60.3(9) . . ?
B15 B14 B19 108.0(12) . . ?
C5 B15 B20 104.5(12) . . ?
C5 B15 B14 60.0(8) . . ?
B20 B15 B14 59.2(10) . . ?
C5 B15 B11 57.6(8) . . ?
B20 B15 B11 106.7(12) . . ?
B14 B15 B11 107.6(11) . . ?
C5 B15 B16 101.9(11) . . ?
B20 B15 B16 62.0(10) . . ?
B14 B15 B16 108.2(13) . . ?
B11 B15 B16 56.6(9) . . ?
B11 B16 B17 62.1(11) . . ?
B11 B16 C6 106.0(11) . . ?
B17 B16 C6 57.5(9) . . ?
B11 B16 B15 61.5(10) . . ?
B17 B16 B15 109.8(11) . . ?
C6 B16 B15 104.3(13) . . ?
B11 B16 B20 107.9(12) . . ?
B17 B16 B20 106.0(12) . . ?
C6 B16 B20 57.8(9) . . ?
B15 B16 B20 58.7(10) . . ?
C6 B17 B18 60.1(9) . . ?
C6 B17 B16 61.7(10) . . ?
B18 B17 B16 110.5(13) . . ?
C6 B17 B11 106.6(12) . . ?
B18 B17 B11 107.6(13) . . ?
B16 B17 B11 58.6(10) . . ?
C6 B17 B12 105.7(12) . . ?
B18 B17 B12 58.4(10) . . ?
B16 B17 B12 108.0(12) . . ?
B11 B17 B12 60.5(10) . . ?
C6 B18 B12 107.7(13) . . ?
C6 B18 B17 58.3(9) . . ?
B12 B18 B17 62.8(11) . . ?
C6 B18 B13 107.5(12) . . ?
B12 B18 B13 60.2(10) . . ?
B17 B18 B13 110.6(13) . . ?
C6 B18 B19 59.6(9) . . ?
B12 B18 B19 110.8(13) . . ?
B17 B18 B19 109.3(13) . . ?
B13 B18 B19 61.9(10) . . ?
C6 B19 B20 59.7(9) . . ?
C6 B19 B18 57.8(10) . . ?
B20 B19 B18 106.6(14) . . ?
C6 B19 B13 102.8(13) . . ?
B20 B19 B13 106.4(13) . . ?
B18 B19 B13 57.6(10) . . ?
C6 B19 B14 104.7(13) . . ?
B20 B19 B14 59.5(10) . . ?
B18 B19 B14 105.2(13) . . ?
B13 B19 B14 59.4(9) . . ?
C6 B20 B19 59.1(9) . . ?
C6 B20 B14 105.6(11) . . ?
B19 B20 B14 61.3(10) . . ?
C6 B20 B15 104.8(12) . . ?
B19 B20 B15 109.7(12) . . ?
B14 B20 B15 60.5(9) . . ?
C6 B20 B16 57.8(9) . . ?
B19 B20 B16 107.4(12) . . ?
B14 B20 B16 107.1(12) . . ?
B15 B20 B16 59.3(10) . . ?
O10 S1 O9 116.4(14) . . ?
O10 S1 O11 122.2(15) . . ?
O9 S1 O11 108.6(11) . . ?
O10 S1 C85 101.3(14) . . ?
O9 S1 C85 106.7(11) . . ?
O11 S1 C85 98.6(14) . . ?
O14 S2 O13 126.7(12) . . ?
O14 S2 O12 99.5(13) . . ?
O13 S2 O12 100.2(12) . . ?
O14 S2 C86 115.3(12) . . ?
O13 S2 C86 111.1(11) . . ?
O12 S2 C86 96.1(13) . . ?
O18 S4 O19 122.6(13) . . ?
O18 S4 O20 116.3(15) . . ?
O19 S4 O20 102.2(13) . . ?
O18 S4 C88 104.7(13) . . ?
O19 S4 C88 106.1(12) . . ?
O20 S4 C88 103.1(11) . . ?
O17 S3 O16 117.6(17) . . ?
O17 S3 O15 114.2(14) . . ?
O16 S3 O15 114.7(12) . . ?
O17 S3 C87 96.4(15) . . ?
O16 S3 C87 100.5(12) . . ?
O15 S3 C87 110.5(12) . . ?
F7 C87 F8 114(3) . . ?
F7 C87 F9 108(2) . . ?
F8 C87 F9 104(2) . . ?
F7 C87 S3 112.3(18) . . ?
F8 C87 S3 109(2) . . ?
F9 C87 S3 109.5(17) . . ?
O15' S3' O17' 115.1(18) . . ?
O15' S3' O16' 115.5(17) . . ?
O17' S3' O16' 114.6(17) . . ?
O15' S3' C87' 90(3) . . ?
O17' S3' C87' 112(2) . . ?
O16' S3' C87' 106(2) . . ?
F7' C87' F9' 105(7) . . ?
F7' C87' F8' 104(6) . . ?
F9' C87' F8' 121(4) . . ?
F7' C87' S3' 109.9(19) . . ?
F9' C87' S3' 108.2(18) . . ?
F8' C87' S3' 108.9(18) . . ?
C3 C1 B5 114.6(11) . . ?
C3 C1 B3 119.5(12) . . ?
B5 C1 B3 115.7(10) . . ?
C3 C1 B1 114.9(10) . . ?
B5 C1 B1 63.5(10) . . ?
B3 C1 B1 116.3(11) . . ?
C3 C1 B4 119.4(12) . . ?
B5 C1 B4 62.0(10) . . ?
B3 C1 B4 62.8(10) . . ?
B1 C1 B4 114.2(11) . . ?
C3 C1 B2 117.1(10) . . ?
B5 C1 B2 117.2(12) . . ?
B3 C1 B2 63.3(10) . . ?
B1 C1 B2 64.1(9) . . ?
B4 C1 B2 115.1(10) . . ?
C4 C2 B9 120.3(11) . . ?
C4 C2 B7 118.2(12) . . ?
B9 C2 B7 113.9(11) . . ?
C4 C2 B6 118.8(11) . . ?
B9 C2 B6 111.6(12) . . ?
B7 C2 B6 58.9(10) . . ?
C4 C2 B8 120.3(12) . . ?
B9 C2 B8 61.6(10) . . ?
B7 C2 B8 64.3(10) . . ?
B6 C2 B8 111.3(11) . . ?
C4 C2 B10 119.6(11) . . ?
B9 C2 B10 60.7(10) . . ?
B7 C2 B10 111.1(12) . . ?
B6 C2 B10 62.3(11) . . ?
B8 C2 B10 111.1(11) . . ?
O2 C3 O1 125.8(12) . . ?
O2 C3 C1 119.2(12) . . ?
O1 C3 C1 114.8(11) . . ?
O4 C4 O3 127.3(12) . . ?
O4 C4 C2 121.4(13) . . ?
O3 C4 C2 111.3(11) . . ?
C7 C5 B12 118.0(10) . . ?
C7 C5 B11 117.1(11) . . ?
B12 C5 B11 64.0(10) . . ?
C7 C5 B13 120.2(10) . . ?
B12 C5 B13 60.9(10) . . ?
B11 C5 B13 113.3(11) . . ?
C7 C5 B15 117.3(11) . . ?
B12 C5 B15 115.6(10) . . ?
B11 C5 B15 63.2(10) . . ?
B13 C5 B15 112.8(11) . . ?
C7 C5 B14 119.4(11) . . ?
B12 C5 B14 112.6(11) . . ?
B11 C5 B14 113.6(10) . . ?
B13 C5 B14 61.5(9) . . ?
B15 C5 B14 61.8(10) . . ?
C8 C6 B17 120.3(11) . . ?
C8 C6 B18 121.6(12) . . ?
B17 C6 B18 61.6(11) . . ?
C8 C6 B19 116.4(11) . . ?
B17 C6 B19 114.7(11) . . ?
B18 C6 B19 62.6(10) . . ?
C8 C6 B16 118.6(11) . . ?
B17 C6 B16 60.8(10) . . ?
B18 C6 B16 110.9(11) . . ?
B19 C6 B16 114.6(11) . . ?
C8 C6 B20 116.3(11) . . ?
B17 C6 B20 114.1(12) . . ?
B18 C6 B20 111.6(11) . . ?
B19 C6 B20 61.2(10) . . ?
B16 C6 B20 64.4(11) . . ?
O6 C7 O5 128.6(13) . . ?
O6 C7 C5 121.3(13) . . ?
O5 C7 C5 109.7(13) . . ?
O8 C8 O7 127.0(12) . . ?
O8 C8 C6 118.6(11) . . ?
O7 C8 C6 114.3(12) . . ?
C14 C9 C10 118.3(13) . . ?
C14 C9 N1 124.7(12) . . ?
C10 C9 N1 116.8(12) . . ?
C11 C10 C9 120.6(13) . . ?
C12 C11 C10 118.4(13) . . ?
C11 C12 C13 122.8(13) . . ?
C11 C12 N3 116.3(12) . . ?
C13 C12 N3 120.9(10) . . ?
C14 C13 C12 118.7(11) . . ?
C13 C14 C9 121.0(12) . . ?
N1 C15 C16 115.8(13) . . ?
N2 C16 C15 116.0(12) . . ?
N2 C16 C17 118.6(14) . . ?
C15 C16 C17 125.4(15) . . ?
C18 C17 C16 116.7(17) . . ?
C19 C18 C17 121.6(17) . . ?
C18 C19 C20 119.2(18) . . ?
N2 C20 C19 124.2(18) . . ?
N3 C21 C22 114.1(13) . . ?
N4 C22 C21 118.0(12) . . ?
N4 C22 C23 120.3(13) . . ?
C21 C22 C23 121.6(14) . . ?
C24 C23 C22 117.7(15) . . ?
C25 C24 C23 120.5(14) . . ?
C26 C25 C24 118.7(15) . . ?
N4 C26 C25 123.5(15) . . ?
C28 C27 C32 119.6(12) . . ?
C28 C27 N5 121.7(10) . . ?
C32 C27 N5 118.7(11) . . ?
C27 C28 C29 120.2(11) . . ?
C30 C29 C28 118.1(12) . . ?
C31 C30 C29 119.9(13) . . ?
C31 C30 N7 118.8(11) . . ?
C29 C30 N7 121.3(11) . . ?
C32 C31 C30 122.4(13) . . ?
C31 C32 C27 119.8(13) . . ?
N5 C33 C34 115.4(13) . . ?
C35 C34 N6 122.1(15) . . ?
C35 C34 C33 123.5(15) . . ?
N6 C34 C33 114.3(13) . . ?
C34 C35 C36 118.5(17) . . ?
C35 C36 C37 118.1(18) . . ?
C38 C37 C36 122.3(17) . . ?
C37 C38 N6 118.6(16) . . ?
N7 C39 C40 115.6(12) . . ?
N8 C40 C41 122.1(13) . . ?
N8 C40 C39 112.7(12) . . ?
C41 C40 C39 125.1(13) . . ?
C42 C41 C40 118.7(15) . . ?
C41 C42 C43 119.4(17) . . ?
C44 C43 C42 118.2(15) . . ?
N8 C44 C43 124.2(15) . . ?
C49 C45 C46 110.9(12) . . ?
C49 C45 C50 127.6(14) . . ?
C46 C45 C50 121.5(14) . . ?
C49 C45 Ir1 72.4(7) . . ?
C46 C45 Ir1 71.7(7) . . ?
C50 C45 Ir1 123.5(10) . . ?
C47 C46 C45 103.8(13) . . ?
C47 C46 C51 125.4(14) . . ?
C45 C46 C51 129.7(14) . . ?
C47 C46 Ir1 71.1(8) . . ?
C45 C46 Ir1 67.9(7) . . ?
C51 C46 Ir1 133.3(11) . . ?
C48 C47 C46 111.4(13) . . ?
C48 C47 C52 122.0(13) . . ?
C46 C47 C52 126.6(14) . . ?
C48 C47 Ir1 70.9(8) . . ?
C46 C47 Ir1 70.9(8) . . ?
C52 C47 Ir1 125.6(9) . . ?
C47 C48 C49 109.2(12) . . ?
C47 C48 C53 128.9(14) . . ?
C49 C48 C53 121.7(14) . . ?
C47 C48 Ir1 71.6(8) . . ?
C49 C48 Ir1 70.3(7) . . ?
C53 C48 Ir1 128.8(11) . . ?
C45 C49 C48 104.6(12) . . ?
C45 C49 C54 123.7(13) . . ?
C48 C49 C54 131.6(13) . . ?
C45 C49 Ir1 68.7(7) . . ?
C48 C49 Ir1 70.3(7) . . ?
C54 C49 Ir1 124.1(10) . . ?
C56 C55 C59 103.7(12) . . ?
C56 C55 C60 124.6(14) . . ?
C59 C55 C60 131.6(14) . . ?
C56 C55 Ir2 69.5(7) . . ?
C59 C55 Ir2 68.4(7) . . ?
C60 C55 Ir2 128.5(10) . . ?
C57 C56 C55 111.3(12) . . ?
C57 C56 C61 125.2(14) . . ?
C55 C56 C61 123.4(14) . . ?
C57 C56 Ir2 71.9(8) . . ?
C55 C56 Ir2 72.1(7) . . ?
C61 C56 Ir2 125.9(10) . . ?
C56 C57 C58 109.3(12) . . ?
C56 C57 C62 127.4(15) . . ?
C58 C57 C62 123.2(15) . . ?
C56 C57 Ir2 71.6(8) . . ?
C58 C57 Ir2 69.9(7) . . ?
C62 C57 Ir2 127.8(10) . . ?
C59 C58 C57 105.3(11) . . ?
C59 C58 C63 125.9(13) . . ?
C57 C58 C63 128.7(14) . . ?
C59 C58 Ir2 70.5(8) . . ?
C57 C58 Ir2 70.6(7) . . ?
C63 C58 Ir2 124.9(9) . . ?
C58 C59 C55 110.4(12) . . ?
C58 C59 C64 125.2(13) . . ?
C55 C59 C64 124.4(14) . . ?
C58 C59 Ir2 71.4(8) . . ?
C55 C59 Ir2 72.1(7) . . ?
C64 C59 Ir2 125.0(9) . . ?
C66 C65 C69 108.7(14) . . ?
C66 C65 C70 128.7(17) . . ?
C69 C65 C70 122.5(17) . . ?
C66 C65 Ir3 68.8(10) . . ?
C69 C65 Ir3 70.3(8) . . ?
C70 C65 Ir3 123.2(11) . . ?
C65 C66 C67 112.2(16) . . ?
C65 C66 C71 125.9(16) . . ?
C67 C66 C71 121.0(17) . . ?
C65 C66 Ir3 73.5(9) . . ?
C67 C66 Ir3 71.0(9) . . ?
C71 C66 Ir3 131.9(13) . . ?
C66 C67 C68 104.0(14) . . ?
C66 C67 C72 132.4(19) . . ?
C68 C67 C72 123.5(18) . . ?
C66 C67 Ir3 70.0(9) . . ?
C68 C67 Ir3 69.8(9) . . ?
C72 C67 Ir3 123.4(11) . . ?
C69 C68 C73 121(2) . . ?
C69 C68 C67 109.3(16) . . ?
C73 C68 C67 129.8(19) . . ?
C69 C68 Ir3 71.7(9) . . ?
C73 C68 Ir3 124.9(13) . . ?
C67 C68 Ir3 69.8(10) . . ?
C74 C69 C65 124.4(17) . . ?
C74 C69 C68 129.2(18) . . ?
C65 C69 C68 105.7(15) . . ?
C74 C69 Ir3 131.7(13) . . ?
C65 C69 Ir3 71.0(9) . . ?
C68 C69 Ir3 68.9(9) . . ?
C80 C75 C76 127.0(18) . . ?
C80 C75 C79 128.7(17) . . ?
C76 C75 C79 103.8(14) . . ?
C80 C75 Ir4 128.7(12) . . ?
C76 C75 Ir4 69.4(8) . . ?
C79 C75 Ir4 72.3(8) . . ?
C77 C76 C75 111.9(15) . . ?
C77 C76 C81 126.3(15) . . ?
C75 C76 C81 121.7(17) . . ?
C77 C76 Ir4 73.2(8) . . ?
C75 C76 Ir4 71.0(7) . . ?
C81 C76 Ir4 124.5(11) . . ?
C76 C77 C82 126.9(16) . . ?
C76 C77 C78 103.1(12) . . ?
C82 C77 C78 129.9(16) . . ?
C76 C77 Ir4 68.2(8) . . ?
C82 C77 Ir4 124.7(10) . . ?
C78 C77 Ir4 69.3(7) . . ?
C79 C78 C77 112.5(15) . . ?
C79 C78 C83 123.1(17) . . ?
C77 C78 C83 124.2(14) . . ?
C79 C78 Ir4 73.8(10) . . ?
C77 C78 Ir4 71.5(8) . . ?
C83 C78 Ir4 126.9(11) . . ?
C78 C79 C75 108.6(15) . . ?
C78 C79 C84 128.0(19) . . ?
C75 C79 C84 123.2(16) . . ?
C78 C79 Ir4 70.2(9) . . ?
C75 C79 Ir4 67.9(9) . . ?
C84 C79 Ir4 122.9(11) . . ?
F1 C85 F2 108(2) . . ?
F1 C85 F3 126(3) . . ?
F2 C85 F3 109(2) . . ?
F1 C85 S1 103.6(17) . . ?
F2 C85 S1 110.6(17) . . ?
F3 C85 S1 99.4(15) . . ?
F5 C86 F4 108(2) . . ?
F5 C86 F6 113(2) . . ?
F4 C86 F6 113(2) . . ?
F5 C86 S2 116(2) . . ?
F4 C86 S2 113.4(19) . . ?
F6 C86 S2 94.4(19) . . ?
F10 C88 F11 111(2) . . ?
F10 C88 F12 119(2) . . ?
F11 C88 F12 121(2) . . ?
F10 C88 S4 102.1(14) . . ?
F11 C88 S4 100.5(14) . . ?
F12 C88 S4 97.5(13) . . ?

_refine_diff_density_max         2.062
_refine_diff_density_min         -1.073
_refine_diff_density_rms         0.212

_shelxl_version_number           2013-2


_chemical_properties_physical    Air-sensitive
_database_code_depnum_ccdc_archive 'CCDC 1004101'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_2b

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        2b
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H44 Cl2 N4 Rh2, 2(C F3 O3 S)'
_chemical_formula_sum            'C40 H44 Cl2 F6 N4 O6 Rh2 S2'
_chemical_formula_weight         1131.63

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   8.9099(7)
_cell_length_b                   10.7092(8)
_cell_length_c                   11.8825(9)
_cell_angle_alpha                90.0310(10)
_cell_angle_beta                 95.8710(10)
_cell_angle_gamma                91.7070(10)
_cell_volume                     1127.35(15)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    4512
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      27.51

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_F_000             570
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    1.017
_shelx_estimated_absorpt_T_min   0.923
_shelx_estimated_absorpt_T_max   0.980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.677
_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            8328
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_av_R_equivalents  0.0160
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.723
_diffrn_reflns_theta_max         27.526
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.978
_reflns_number_total             5089
_reflns_number_gt                4518
_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          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
; 
 w=1/[σ²(Fo²)+(0.0472P)²+2.2656P] 
 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         5089
_refine_ls_number_parameters     285
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0347
_refine_ls_wR_factor_ref         0.1017
_refine_ls_wR_factor_gt          0.0865
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.63743(3) 0.78194(2) 0.81349(2) 0.01976(9) Uani 1 1 d . . . . .
Cl1 Cl 0.49154(12) 0.77201(10) 0.97163(8) 0.0417(2) Uani 1 1 d . . . . .
N1 N 0.7229(3) 0.9608(3) 0.8687(2) 0.0219(5) Uani 1 1 d . . . . .
N2 N 0.4764(3) 0.9057(3) 0.7379(2) 0.0240(6) Uani 1 1 d . . . . .
O1 O 0.0946(4) 0.8380(3) 0.3754(3) 0.0441(7) Uani 1 1 d . . . . .
O2 O 0.2014(4) 0.6712(3) 0.4904(3) 0.0550(9) Uani 1 1 d . . . . .
O3 O 0.2585(4) 0.6921(4) 0.2963(4) 0.0690(11) Uani 1 1 d . . . . .
S1 S 0.15672(10) 0.71572(10) 0.37907(8) 0.0347(2) Uani 1 1 d . . . . .
F1 F 0.0244(4) 0.4960(3) 0.3371(3) 0.0652(9) Uani 1 1 d . . . . .
F2 F -0.1181(3) 0.6298(3) 0.3988(3) 0.0590(8) Uani 1 1 d . . . . .
F3 F -0.0627(5) 0.6429(4) 0.2284(3) 0.0906(13) Uani 1 1 d . . . . .
C1 C 0.8851(4) 0.9281(3) 1.0425(3) 0.0270(7) Uani 1 1 d . . . . .
H1 H 0.8066 0.8788 1.0704 0.032 Uiso 1 1 calc R U . . .
C2 C 0.8637(4) 0.9828(3) 0.9359(3) 0.0221(6) Uani 1 1 d . . . . .
C3 C 0.9775(4) 1.0535(3) 0.8927(3) 0.0257(7) Uani 1 1 d . . . . .
H3 H 0.9614 1.0890 0.8194 0.031 Uiso 1 1 calc R U . . .
C4 C 0.6454(4) 1.0534(3) 0.8349(3) 0.0247(7) Uani 1 1 d . . . . .
H4 H 0.6782 1.1365 0.8548 0.030 Uiso 1 1 calc R U . . .
C5 C 0.5038(4) 1.0277(3) 0.7642(3) 0.0247(7) Uani 1 1 d . . . . .
C6 C 0.4044(4) 1.1196(3) 0.7280(3) 0.0314(8) Uani 1 1 d . . . . .
H6 H 0.4252 1.2044 0.7491 0.038 Uiso 1 1 calc R U . . .
C7 C 0.2743(4) 1.0853(4) 0.6605(3) 0.0335(8) Uani 1 1 d . . . . .
H7 H 0.2036 1.1462 0.6345 0.040 Uiso 1 1 calc R U . . .
C8 C 0.2486(4) 0.9619(4) 0.6315(3) 0.0327(8) Uani 1 1 d . . . . .
H8 H 0.1617 0.9371 0.5827 0.039 Uiso 1 1 calc R U . . .
C9 C 0.3497(4) 0.8739(4) 0.6735(3) 0.0307(7) Uani 1 1 d . . . . .
H9 H 0.3283 0.7882 0.6560 0.037 Uiso 1 1 calc R U . . .
C10 C 0.7235(4) 0.5947(3) 0.8437(3) 0.0308(7) Uani 1 1 d . . . . .
C11 C 0.6076(4) 0.5942(3) 0.7498(3) 0.0281(7) Uani 1 1 d . . . . .
C12 C 0.6612(4) 0.6716(3) 0.6633(3) 0.0260(7) Uani 1 1 d . . . . .
C13 C 0.8028(4) 0.7277(3) 0.7063(3) 0.0276(7) Uani 1 1 d . . . . .
C14 C 0.8432(4) 0.6761(3) 0.8175(3) 0.0280(7) Uani 1 1 d . . . . .
C15 C 0.7196(6) 0.5182(5) 0.9477(4) 0.0538(12) Uani 1 1 d . . . . .
H15A H 0.7454 0.4321 0.9316 0.081 Uiso 1 1 calc R U . . .
H15B H 0.6181 0.5188 0.9727 0.081 Uiso 1 1 calc R U . . .
H15C H 0.7927 0.5532 1.0076 0.081 Uiso 1 1 calc R U . . .
C16 C 0.4648(5) 0.5154(4) 0.7406(4) 0.0464(11) Uani 1 1 d . . . . .
H16A H 0.4853 0.4317 0.7139 0.070 Uiso 1 1 calc R U . . .
H16B H 0.3890 0.5538 0.6869 0.070 Uiso 1 1 calc R U . . .
H16C H 0.4268 0.5094 0.8150 0.070 Uiso 1 1 calc R U . . .
C17 C 0.5840(5) 0.6901(5) 0.5475(3) 0.0431(10) Uani 1 1 d . . . . .
H17A H 0.5992 0.7770 0.5245 0.065 Uiso 1 1 calc R U . . .
H17B H 0.4758 0.6711 0.5477 0.065 Uiso 1 1 calc R U . . .
H17C H 0.6263 0.6343 0.4943 0.065 Uiso 1 1 calc R U . . .
C18 C 0.9004(5) 0.8134(4) 0.6447(4) 0.0418(10) Uani 1 1 d . . . . .
H18A H 0.9684 0.7643 0.6037 0.063 Uiso 1 1 calc R U . . .
H18B H 0.9600 0.8688 0.6990 0.063 Uiso 1 1 calc R U . . .
H18C H 0.8370 0.8635 0.5909 0.063 Uiso 1 1 calc R U . . .
C19 C 0.9920(5) 0.6965(4) 0.8862(4) 0.0452(11) Uani 1 1 d . . . . .
H19A H 0.9836 0.6698 0.9642 0.068 Uiso 1 1 calc R U . . .
H19B H 1.0214 0.7854 0.8856 0.068 Uiso 1 1 calc R U . . .
H19C H 1.0685 0.6477 0.8539 0.068 Uiso 1 1 calc R U . . .
C20 C -0.0075(5) 0.6144(4) 0.3333(4) 0.0406(9) 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 N2 2.115(3) . ?
Rh1 N1 2.119(3) . ?
Rh1 C13 2.136(3) . ?
Rh1 C11 2.147(3) . ?
Rh1 C12 2.172(3) . ?
Rh1 C14 2.180(3) . ?
Rh1 C10 2.186(4) . ?
Rh1 Cl1 2.3924(9) . ?
N1 C4 1.267(4) . ?
N1 C2 1.429(4) . ?
N2 C9 1.333(4) . ?
N2 C5 1.353(4) . ?
O1 S1 1.435(3) . ?
O2 S1 1.429(3) . ?
O3 S1 1.432(4) . ?
S1 C20 1.832(4) . ?
F1 C20 1.309(5) . ?
F2 C20 1.330(5) . ?
F3 C20 1.331(5) . ?
C1 C3 1.387(5) 2_777 ?
C1 C2 1.394(5) . ?
C2 C3 1.388(5) . ?
C3 C1 1.387(5) 2_777 ?
C4 C5 1.462(5) . ?
C5 C6 1.382(5) . ?
C6 C7 1.381(5) . ?
C7 C8 1.371(6) . ?
C8 C9 1.382(5) . ?
C10 C14 1.417(5) . ?
C10 C11 1.441(5) . ?
C10 C15 1.486(6) . ?
C11 C12 1.432(5) . ?
C11 C16 1.500(5) . ?
C12 C13 1.427(5) . ?
C12 C17 1.489(5) . ?
C13 C14 1.447(5) . ?
C13 C18 1.490(5) . ?
C14 C19 1.494(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
N2 Rh1 N1 76.11(11) . . ?
N2 Rh1 C13 114.51(13) . . ?
N1 Rh1 C13 101.42(12) . . ?
N2 Rh1 C11 113.57(13) . . ?
N1 Rh1 C11 165.82(12) . . ?
C13 Rh1 C11 65.50(14) . . ?
N2 Rh1 C12 97.11(12) . . ?
N1 Rh1 C12 132.89(12) . . ?
C13 Rh1 C12 38.67(13) . . ?
C11 Rh1 C12 38.70(13) . . ?
N2 Rh1 C14 153.35(13) . . ?
N1 Rh1 C14 101.84(12) . . ?
C13 Rh1 C14 39.16(14) . . ?
C11 Rh1 C14 64.73(13) . . ?
C12 Rh1 C14 64.39(13) . . ?
N2 Rh1 C10 151.86(13) . . ?
N1 Rh1 C10 132.02(13) . . ?
C13 Rh1 C10 64.85(14) . . ?
C11 Rh1 C10 38.83(14) . . ?
C12 Rh1 C10 64.25(14) . . ?
C14 Rh1 C10 37.89(14) . . ?
N2 Rh1 Cl1 87.30(8) . . ?
N1 Rh1 Cl1 89.37(8) . . ?
C13 Rh1 Cl1 157.33(11) . . ?
C11 Rh1 Cl1 101.11(10) . . ?
C12 Rh1 Cl1 137.41(10) . . ?
C14 Rh1 Cl1 119.35(10) . . ?
C10 Rh1 Cl1 93.09(10) . . ?
C4 N1 C2 119.0(3) . . ?
C4 N1 Rh1 116.7(2) . . ?
C2 N1 Rh1 124.3(2) . . ?
C9 N2 C5 118.4(3) . . ?
C9 N2 Rh1 126.3(2) . . ?
C5 N2 Rh1 115.2(2) . . ?
O2 S1 O3 115.7(2) . . ?
O2 S1 O1 114.5(2) . . ?
O3 S1 O1 115.4(2) . . ?
O2 S1 C20 102.6(2) . . ?
O3 S1 C20 103.1(2) . . ?
O1 S1 C20 102.84(19) . . ?
C3 C1 C2 119.1(3) 2_777 . ?
C3 C2 C1 121.4(3) . . ?
C3 C2 N1 119.9(3) . . ?
C1 C2 N1 118.6(3) . . ?
C1 C3 C2 119.5(3) 2_777 . ?
N1 C4 C5 117.5(3) . . ?
N2 C5 C6 122.4(3) . . ?
N2 C5 C4 114.4(3) . . ?
C6 C5 C4 123.2(3) . . ?
C7 C6 C5 118.5(3) . . ?
C8 C7 C6 119.0(3) . . ?
C7 C8 C9 119.7(3) . . ?
N2 C9 C8 121.9(4) . . ?
C14 C10 C11 108.3(3) . . ?
C14 C10 C15 126.3(4) . . ?
C11 C10 C15 125.4(4) . . ?
C14 C10 Rh1 70.9(2) . . ?
C11 C10 Rh1 69.1(2) . . ?
C15 C10 Rh1 127.6(3) . . ?
C12 C11 C10 107.6(3) . . ?
C12 C11 C16 126.6(4) . . ?
C10 C11 C16 125.5(4) . . ?
C12 C11 Rh1 71.60(19) . . ?
C10 C11 Rh1 72.0(2) . . ?
C16 C11 Rh1 126.8(3) . . ?
C13 C12 C11 108.3(3) . . ?
C13 C12 C17 125.5(3) . . ?
C11 C12 C17 126.2(3) . . ?
C13 C12 Rh1 69.30(19) . . ?
C11 C12 Rh1 69.70(19) . . ?
C17 C12 Rh1 127.1(3) . . ?
C12 C13 C14 107.6(3) . . ?
C12 C13 C18 126.8(3) . . ?
C14 C13 C18 125.4(3) . . ?
C12 C13 Rh1 72.03(19) . . ?
C14 C13 Rh1 72.06(19) . . ?
C18 C13 Rh1 126.2(3) . . ?
C10 C14 C13 108.0(3) . . ?
C10 C14 C19 126.5(4) . . ?
C13 C14 C19 125.2(4) . . ?
C10 C14 Rh1 71.2(2) . . ?
C13 C14 Rh1 68.78(19) . . ?
C19 C14 Rh1 130.0(3) . . ?
F1 C20 F2 107.0(4) . . ?
F1 C20 F3 109.0(4) . . ?
F2 C20 F3 106.8(4) . . ?
F1 C20 S1 112.3(3) . . ?
F2 C20 S1 111.1(3) . . ?
F3 C20 S1 110.4(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
C3 C1 C2 C3 1.0(6) 2_777 . . . ?
C3 C1 C2 N1 178.5(3) 2_777 . . . ?
C4 N1 C2 C3 -59.7(4) . . . . ?
Rh1 N1 C2 C3 117.0(3) . . . . ?
C4 N1 C2 C1 122.7(4) . . . . ?
Rh1 N1 C2 C1 -60.5(4) . . . . ?
C1 C2 C3 C1 -1.0(6) . . . 2_777 ?
N1 C2 C3 C1 -178.5(3) . . . 2_777 ?
C2 N1 C4 C5 178.6(3) . . . . ?
Rh1 N1 C4 C5 1.6(4) . . . . ?
C9 N2 C5 C6 0.9(5) . . . . ?
Rh1 N2 C5 C6 -175.6(3) . . . . ?
C9 N2 C5 C4 -179.9(3) . . . . ?
Rh1 N2 C5 C4 3.6(4) . . . . ?
N1 C4 C5 N2 -3.5(5) . . . . ?
N1 C4 C5 C6 175.7(3) . . . . ?
N2 C5 C6 C7 -1.5(6) . . . . ?
C4 C5 C6 C7 179.4(3) . . . . ?
C5 C6 C7 C8 -0.2(6) . . . . ?
C6 C7 C8 C9 2.4(6) . . . . ?
C5 N2 C9 C8 1.4(5) . . . . ?
Rh1 N2 C9 C8 177.5(3) . . . . ?
C7 C8 C9 N2 -3.1(6) . . . . ?
C14 C10 C11 C12 2.9(4) . . . . ?
C15 C10 C11 C12 -174.8(4) . . . . ?
Rh1 C10 C11 C12 63.2(2) . . . . ?
C14 C10 C11 C16 176.8(4) . . . . ?
C15 C10 C11 C16 -0.8(6) . . . . ?
Rh1 C10 C11 C16 -122.9(4) . . . . ?
C14 C10 C11 Rh1 -60.3(2) . . . . ?
C15 C10 C11 Rh1 122.0(4) . . . . ?
C10 C11 C12 C13 -4.8(4) . . . . ?
C16 C11 C12 C13 -178.6(4) . . . . ?
Rh1 C11 C12 C13 58.7(2) . . . . ?
C10 C11 C12 C17 174.7(4) . . . . ?
C16 C11 C12 C17 0.9(6) . . . . ?
Rh1 C11 C12 C17 -121.8(4) . . . . ?
C10 C11 C12 Rh1 -63.5(2) . . . . ?
C16 C11 C12 Rh1 122.7(4) . . . . ?
C11 C12 C13 C14 4.8(4) . . . . ?
C17 C12 C13 C14 -174.7(4) . . . . ?
Rh1 C12 C13 C14 63.7(2) . . . . ?
C11 C12 C13 C18 178.9(4) . . . . ?
C17 C12 C13 C18 -0.7(6) . . . . ?
Rh1 C12 C13 C18 -122.2(4) . . . . ?
C11 C12 C13 Rh1 -59.0(2) . . . . ?
C17 C12 C13 Rh1 121.5(4) . . . . ?
C11 C10 C14 C13 0.1(4) . . . . ?
C15 C10 C14 C13 177.7(4) . . . . ?
Rh1 C10 C14 C13 -59.2(2) . . . . ?
C11 C10 C14 C19 -174.3(3) . . . . ?
C15 C10 C14 C19 3.3(6) . . . . ?
Rh1 C10 C14 C19 126.4(4) . . . . ?
C11 C10 C14 Rh1 59.2(2) . . . . ?
C15 C10 C14 Rh1 -123.1(4) . . . . ?
C12 C13 C14 C10 -3.0(4) . . . . ?
C18 C13 C14 C10 -177.2(4) . . . . ?
Rh1 C13 C14 C10 60.7(2) . . . . ?
C12 C13 C14 C19 171.5(3) . . . . ?
C18 C13 C14 C19 -2.7(6) . . . . ?
Rh1 C13 C14 C19 -124.8(4) . . . . ?
C12 C13 C14 Rh1 -63.7(2) . . . . ?
C18 C13 C14 Rh1 122.1(4) . . . . ?
O2 S1 C20 F1 -57.2(4) . . . . ?
O3 S1 C20 F1 63.3(4) . . . . ?
O1 S1 C20 F1 -176.3(3) . . . . ?
O2 S1 C20 F2 62.6(4) . . . . ?
O3 S1 C20 F2 -176.8(3) . . . . ?
O1 S1 C20 F2 -56.5(4) . . . . ?
O2 S1 C20 F3 -179.1(3) . . . . ?
O3 S1 C20 F3 -58.5(4) . . . . ?
O1 S1 C20 F3 61.8(4) . . . . ?

_refine_diff_density_max         2.651
_refine_diff_density_min         -0.457
_refine_diff_density_rms         0.111

_shelxl_version_number           2013-2


_chemical_properties_physical    Air-sensitive
_database_code_depnum_ccdc_archive 'CCDC 1004102'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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# 
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#  data retrieval see:
#                         www.ccdc.cam.ac.uk
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#  to carry out CIF format checking respectively.
#
data_3b

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        3b
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C84 H108 B20 N8 O8 Rh4, 4(C F3 O3 S), 2(C H4 O), 2(H2 O)'
_chemical_formula_sum            'C90 H120 B20 F12 N8 O24 Rh4 S4'
_chemical_formula_weight         2682.01

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'
B B 0.0013 0.0007 '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           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                   18.5981(19)
_cell_length_b                   40.947(5)
_cell_length_c                   16.9617(18)
_cell_angle_alpha                90
_cell_angle_beta                 104.947(2)
_cell_angle_gamma                90
_cell_volume                     12480(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9899
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      26.37

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_F_000             5440
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.669
_shelx_estimated_absorpt_T_min   0.912
_shelx_estimated_absorpt_T_max   0.936
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.576
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39953
_diffrn_reflns_av_unetI/netI     0.0625
_diffrn_reflns_av_R_equivalents  0.0630
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -50
_diffrn_reflns_limit_k_max       50
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         0.995
_diffrn_reflns_theta_max         26.010
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             12258
_reflns_number_gt                8384
_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. 
  
 O6, O8, O13, F3, F5, F6, C43 and C45 were refined 
 isotropically because NPD and other non-hydrogen atoms were 
 refined anisotropically. 39 DFIX and 17 ISOR instructions 
 were used to restrain anions so that there were 141 
 restraints in the data. 
;

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

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
; 
 w=1/[σ²(Fo²)+(0.1990P)²] 
 where P=(Fo²+2Fc²)/3 
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12258
_refine_ls_number_parameters     745
_refine_ls_number_restraints     141
_refine_ls_R_factor_all          0.1184
_refine_ls_R_factor_gt           0.0870
_refine_ls_wR_factor_ref         0.2797
_refine_ls_wR_factor_gt          0.2488
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.115
_refine_ls_shift/su_max          0.004
_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 0.250 0.250 0.000 95.6 -5.3
2 0.750 0.750 0.000 95.6 -5.3
3 1.000 0.446 0.250 212.5 54.0
4 0.500 0.946 0.250 212.5 54.0
5 0.000 0.125 0.250 130.5 -9.4
6 0.500 0.625 0.250 130.5 -9.4
7 0.750 0.250 0.500 95.6 -6.0
8 0.250 0.750 0.500 95.6 -6.0
9 0.500 0.054 0.750 212.5 54.2
10 1.000 0.553 0.750 212.5 54.2
11 0.500 0.374 0.750 130.6 -9.2
12 0.000 0.875 0.750 130.6 -9.2
_platon_squeeze_details          
; 
 In asymmetric unit of this data, there were disordered 
 solvents (one methanol and one water molecules). 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 -0.18618(2) 0.30193(2) 0.83756(3) 0.03246(19) Uani 1 1 d . . . . .
Rh2 Rh 0.19787(3) 0.07937(2) 0.94038(4) 0.0623(3) Uani 1 1 d . . . . .
N1 N -0.0934(3) 0.33374(11) 0.8564(3) 0.0418(12) Uani 1 1 d . . . . .
N2 N -0.1758(3) 0.32096(12) 0.9555(3) 0.0381(11) Uani 1 1 d . . . . .
N3 N 0.1831(5) 0.06172(14) 1.0534(4) 0.074(2) Uani 1 1 d . . . . .
N4 N 0.0950(4) 0.05472(14) 0.9072(4) 0.0611(18) Uani 1 1 d . . . . .
O1 O -0.1042(2) 0.26682(10) 0.8845(3) 0.0408(10) Uani 1 1 d . . . . .
O2 O -0.1709(3) 0.23594(13) 0.9469(3) 0.0604(14) Uani 1 1 d . . . . .
O3 O 0.1248(3) 0.11694(10) 0.9492(3) 0.0539(12) Uani 1 1 d . . . . .
O4 O 0.2010(3) 0.15000(13) 1.0359(4) 0.0756(18) Uani 1 1 d . . . . .
O5 O 0.2110(7) 0.0252(4) 0.5302(11) 0.259(8) Uani 1 1 d D U . . .
O6 O 0.1148(13) 0.0524(7) 0.5702(12) 0.357(14) Uiso 1 1 d D . . . .
O7 O 0.0838(7) 0.0276(2) 0.4450(9) 0.225(8) Uani 1 1 d D U . . .
O8 O 0.4477(12) 0.1450(5) 0.9070(10) 0.179(9) Uiso 0.5 1 d D . P . .
O9 O 0.3736(8) 0.1612(7) 0.7707(11) 0.252(15) Uani 0.5 1 d D U P . .
O10 O 0.5008(9) 0.1452(5) 0.7901(10) 0.152(7) Uani 0.5 1 d D U P . .
O11 O 0.4916(12) 0.9514(5) 0.7856(15) 0.171(9) Uani 0.5 1 d D U P . .
O12 O 0.3751(13) 0.9247(4) 0.807(2) 0.277(16) Uani 0.5 1 d D U P . .
O13 O 0.385(2) 0.9840(7) 0.762(3) 0.287(19) Uiso 0.5 1 d D . P . .
S1 S 0.1425(3) 0.03905(8) 0.4960(4) 0.200(3) Uani 1 1 d D U . . .
S2 S 0.4451(4) 0.1571(3) 0.8279(5) 0.188(5) Uani 0.5 1 d D U P . .
S3 S 0.4167(8) 0.9536(3) 0.7971(10) 0.234(6) Uani 0.5 1 d D U P . .
F1 F 0.0988(10) 0.0971(3) 0.4491(9) 0.263(8) Uani 1 1 d D . . . .
F2 F 0.2042(10) 0.0926(3) 0.5447(10) 0.288(9) Uani 1 1 d D . . . .
F3 F 0.1980(14) 0.0782(6) 0.4241(15) 0.362(12) Uiso 1 1 d D . . . .
F4 F 0.5248(8) 0.2029(5) 0.9084(12) 0.171(8) Uani 0.5 1 d D . P . .
F5 F 0.4835(18) 0.2137(9) 0.7836(14) 0.301(17) Uiso 0.5 1 d D . P . .
F6 F 0.4109(12) 0.2138(9) 0.8597(18) 0.315(17) Uiso 0.5 1 d D . P . .
F7 F 0.465(2) 0.9306(4) 0.9450(14) 0.31(2) Uani 0.5 1 d D . P . .
F8 F 0.4686(15) 0.9826(5) 0.9361(17) 0.35(3) Uani 0.5 1 d D . P . .
F9 F 0.3674(16) 0.9580(9) 0.9272(16) 0.295(19) Uani 0.5 1 d D . P . .
B1 B -0.0601(4) 0.18479(18) 0.8787(5) 0.0479(18) Uani 1 1 d . . . . .
H1 H -0.1095 0.1800 0.8261 0.058 Uiso 1 1 d R U . . .
B2 B -0.0651(5) 0.18070(19) 0.9820(5) 0.0508(19) Uani 1 1 d . . . . .
H2 H -0.1176 0.1730 0.9974 0.061 Uiso 1 1 d R U . . .
B3 B -0.0050(5) 0.21095(19) 1.0409(4) 0.0486(18) Uani 1 1 d . . . . .
H3 H -0.0177 0.2231 1.0948 0.058 Uiso 1 1 d R U . . .
B4 B 0.0376(4) 0.23230(17) 0.9724(5) 0.0450(17) Uani 1 1 d . . . . .
H4 H 0.0528 0.2587 0.9816 0.054 Uiso 1 1 d R U . . .
B5 B 0.0042(4) 0.21583(18) 0.8744(4) 0.0441(17) Uani 1 1 d . . . . .
H5 H -0.0029 0.2314 0.8185 0.053 Uiso 1 1 d R U . . .
B6 B 0.0309(5) 0.17484(19) 0.8753(4) 0.0499(19) Uani 1 1 d . . . . .
H6 H 0.0435 0.1626 0.8214 0.060 Uiso 1 1 d R U . . .
B7 B -0.0117(5) 0.15307(18) 0.9423(5) 0.0509(19) Uani 1 1 d . . . . .
H7 H -0.0275 0.1267 0.9315 0.061 Uiso 1 1 d R U . . .
B8 B 0.0230(5) 0.1695(2) 1.0423(5) 0.053(2) Uani 1 1 d . . . . .
H8 H 0.0307 0.1539 1.0981 0.064 Uiso 1 1 d R U . . .
B9 B 0.0861(5) 0.20159(18) 1.0351(5) 0.0492(19) Uani 1 1 d . . . . .
H9 H 0.1355 0.2071 1.0871 0.059 Uiso 1 1 d R U . . .
B10 B 0.0923(5) 0.20458(18) 0.9323(5) 0.0470(18) Uani 1 1 d . . . . .
H10 H 0.1447 0.2120 0.9161 0.056 Uiso 1 1 d R U . . .
C1 C -0.0507(3) 0.21799(14) 0.9417(4) 0.0378(13) Uani 1 1 d . . . . .
C2 C 0.0770(4) 0.16750(14) 0.9753(4) 0.0420(14) Uani 1 1 d . . . . .
C3 C -0.1171(3) 0.24241(14) 0.9251(4) 0.0351(13) Uani 1 1 d . . . . .
C4 C 0.1421(4) 0.14319(15) 0.9897(4) 0.0477(16) Uani 1 1 d . . . . .
C5 C -0.0231(3) 0.30641(15) 0.7749(5) 0.0469(16) Uani 1 1 d . . . . .
H5A H -0.0405 0.2862 0.7905 0.056 Uiso 1 1 calc R U . . .
C6 C -0.0457(3) 0.33572(14) 0.8038(4) 0.0426(14) Uani 1 1 d . . . . .
C7 C -0.0229(4) 0.36491(15) 0.7765(4) 0.0513(16) Uani 1 1 d . . . . .
H7A H -0.0388 0.3850 0.7942 0.062 Uiso 1 1 calc R U . . .
C8 C -0.0822(4) 0.35194(17) 0.9199(4) 0.0507(16) Uani 1 1 d . . . . .
H8A H -0.0449 0.3684 0.9305 0.061 Uiso 1 1 calc R U . . .
C9 C -0.1292(4) 0.34612(16) 0.9748(4) 0.0456(15) Uani 1 1 d . . . . .
C10 C -0.1215(5) 0.3643(2) 1.0466(5) 0.069(2) Uani 1 1 d . . . . .
H10A H -0.0871 0.3818 1.0601 0.082 Uiso 1 1 calc R U . . .
C11 C -0.1666(5) 0.3555(2) 1.0973(5) 0.071(2) Uani 1 1 d . . . . .
H11 H -0.1650 0.3676 1.1454 0.085 Uiso 1 1 calc R U . . .
C12 C -0.2128(5) 0.32928(19) 1.0770(4) 0.0596(19) Uani 1 1 d . . . . .
H12 H -0.2430 0.3229 1.1118 0.072 Uiso 1 1 calc R U . . .
C13 C -0.2162(4) 0.31211(17) 1.0069(4) 0.0465(15) Uani 1 1 d . . . . .
H13 H -0.2477 0.2936 0.9945 0.056 Uiso 1 1 calc R U . . .
C14 C 0.0236(4) 0.08272(17) 0.7869(5) 0.062(2) Uani 1 1 d . . . . .
H14 H 0.0411 0.1028 0.8131 0.075 Uiso 1 1 calc R U . . .
C15 C 0.0471(4) 0.05327(16) 0.8256(4) 0.059(2) Uani 1 1 d . . . . .
C16 C 0.0240(5) 0.02427(16) 0.7893(4) 0.065(2) Uani 1 1 d . . . . .
H16 H 0.0401 0.0043 0.8167 0.078 Uiso 1 1 calc R U . . .
C17 C 0.0697(5) 0.04451(19) 0.9661(6) 0.074(3) Uani 1 1 d . . . . .
H17 H 0.0216 0.0350 0.9560 0.089 Uiso 1 1 calc R U . . .
C18 C 0.1172(6) 0.04792(19) 1.0501(5) 0.080(3) Uani 1 1 d . . . . .
C19 C 0.0932(8) 0.0374(2) 1.1163(6) 0.107(4) Uani 1 1 d . . . . .
H19 H 0.0450 0.0282 1.1094 0.128 Uiso 1 1 calc R U . . .
C20 C 0.1415(8) 0.0408(2) 1.1938(7) 0.107(4) Uani 1 1 d . U . . .
H20 H 0.1274 0.0345 1.2416 0.129 Uiso 1 1 calc R U . . .
C21 C 0.2092(8) 0.0533(2) 1.1973(6) 0.094(3) Uani 1 1 d . U . . .
H21 H 0.2442 0.0549 1.2490 0.113 Uiso 1 1 calc R U . . .
C22 C 0.2300(6) 0.06404(19) 1.1283(6) 0.088(3) Uani 1 1 d . U . . .
H22 H 0.2781 0.0731 1.1343 0.106 Uiso 1 1 calc R U . . .
C23 C -0.2560(3) 0.32801(15) 0.7379(4) 0.0435(15) Uani 1 1 d . . . . .
C24 C -0.2251(3) 0.29922(14) 0.7062(3) 0.0345(12) Uani 1 1 d . . . . .
C25 C -0.2518(3) 0.27140(14) 0.7396(4) 0.0405(14) Uani 1 1 d . . . . .
C26 C -0.2964(3) 0.28163(16) 0.7922(4) 0.0421(14) Uani 1 1 d . . . . .
C27 C -0.3001(4) 0.31666(19) 0.7877(4) 0.0527(18) Uani 1 1 d . . . . .
C28 C -0.2425(5) 0.36255(18) 0.7193(5) 0.070(2) Uani 1 1 d . . . . .
H28A H -0.2858 0.3710 0.6784 0.106 Uiso 1 1 calc R U . . .
H28B H -0.1984 0.3638 0.6979 0.106 Uiso 1 1 calc R U . . .
H28C H -0.2344 0.3756 0.7692 0.106 Uiso 1 1 calc R U . . .
C29 C -0.1827(4) 0.29914(19) 0.6430(4) 0.0538(18) Uani 1 1 d . . . . .
H29A H -0.1461 0.2814 0.6542 0.081 Uiso 1 1 calc R U . . .
H29B H -0.1570 0.3201 0.6440 0.081 Uiso 1 1 calc R U . . .
H29C H -0.2171 0.2959 0.5891 0.081 Uiso 1 1 calc R U . . .
C30 C -0.2338(4) 0.23654(16) 0.7250(4) 0.0550(18) Uani 1 1 d . . . . .
H30A H -0.2714 0.2279 0.6781 0.083 Uiso 1 1 calc R U . . .
H30B H -0.2335 0.2235 0.7735 0.083 Uiso 1 1 calc R U . . .
H30C H -0.1846 0.2355 0.7140 0.083 Uiso 1 1 calc R U . . .
C31 C -0.3377(4) 0.2597(3) 0.8359(5) 0.071(2) Uani 1 1 d . . . . .
H31A H -0.3895 0.2577 0.8038 0.107 Uiso 1 1 calc R U . . .
H31B H -0.3365 0.2691 0.8894 0.107 Uiso 1 1 calc R U . . .
H31C H -0.3142 0.2381 0.8431 0.107 Uiso 1 1 calc R U . . .
C32 C -0.3452(4) 0.3378(2) 0.8298(5) 0.072(2) Uani 1 1 d . . . . .
H32A H -0.3176 0.3579 0.8491 0.108 Uiso 1 1 calc R U . . .
H32B H -0.3545 0.3259 0.8763 0.108 Uiso 1 1 calc R U . . .
H32C H -0.3927 0.3433 0.7913 0.108 Uiso 1 1 calc R U . . .
C33 C 0.3045(5) 0.0592(2) 0.9442(8) 0.098(4) Uani 1 1 d . U . . .
C34 C 0.2568(6) 0.0550(3) 0.8673(8) 0.107(4) Uani 1 1 d . U . . .
C35 C 0.2331(5) 0.0863(3) 0.8306(7) 0.093(3) Uani 1 1 d . . . . .
C36 C 0.2689(5) 0.1094(3) 0.8878(7) 0.085(3) Uani 1 1 d . . . . .
C37 C 0.3116(5) 0.0937(2) 0.9591(7) 0.084(3) Uani 1 1 d . . . . .
C38 C 0.3433(7) 0.0337(3) 1.0044(10) 0.134(5) Uani 1 1 d . U . . .
H38A H 0.3115 0.0143 1.0000 0.201 Uiso 1 1 calc R U . . .
H38B H 0.3534 0.0425 1.0599 0.201 Uiso 1 1 calc R U . . .
H38C H 0.3904 0.0276 0.9924 0.201 Uiso 1 1 calc R U . . .
C39 C 0.2364(8) 0.0239(3) 0.8186(10) 0.150(6) Uani 1 1 d . U . . .
H39A H 0.2754 0.0186 0.7913 0.225 Uiso 1 1 calc R U . . .
H39B H 0.1890 0.0270 0.7776 0.225 Uiso 1 1 calc R U . . .
H39C H 0.2316 0.0060 0.8553 0.225 Uiso 1 1 calc R U . . .
C40 C 0.1885(8) 0.0943(5) 0.7437(8) 0.153(6) Uani 1 1 d . . . . .
H40A H 0.1591 0.1141 0.7442 0.229 Uiso 1 1 calc R U . . .
H40B H 0.1552 0.0761 0.7220 0.229 Uiso 1 1 calc R U . . .
H40C H 0.2227 0.0978 0.7092 0.229 Uiso 1 1 calc R U . . .
C41 C 0.2593(6) 0.1472(3) 0.8748(8) 0.111(4) Uani 1 1 d . . . . .
H41A H 0.2624 0.1578 0.9273 0.167 Uiso 1 1 calc R U . . .
H41B H 0.2107 0.1518 0.8373 0.167 Uiso 1 1 calc R U . . .
H41C H 0.2988 0.1556 0.8517 0.167 Uiso 1 1 calc R U . . .
C42 C 0.3598(5) 0.1105(3) 1.0330(7) 0.098(3) Uani 1 1 d . . . . .
H42A H 0.4010 0.1216 1.0179 0.147 Uiso 1 1 calc R U . . .
H42B H 0.3798 0.0943 1.0754 0.147 Uiso 1 1 calc R U . . .
H42C H 0.3301 0.1265 1.0537 0.147 Uiso 1 1 calc R U . . .
C43 C 0.1592(10) 0.0806(4) 0.4839(12) 0.174(7) Uiso 1 1 d D . . . .
C44 C 0.4688(11) 0.1992(3) 0.8506(12) 0.115(8) Uani 0.5 1 d D U P . .
C45 C 0.4296(16) 0.9557(6) 0.9047(14) 0.22(2) Uiso 0.5 1 d D . 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 2.098(4) . ?
Rh1 N2 2.109(5) . ?
Rh1 N1 2.119(5) . ?
Rh1 C23 2.134(5) . ?
Rh1 C27 2.155(6) . ?
Rh1 C26 2.161(6) . ?
Rh1 C24 2.161(6) . ?
Rh1 C25 2.184(6) . ?
Rh2 O3 2.083(4) . ?
Rh2 C34 2.105(10) . ?
Rh2 N4 2.107(7) . ?
Rh2 N3 2.132(8) . ?
Rh2 C33 2.134(9) . ?
Rh2 C37 2.139(9) . ?
Rh2 C35 2.146(12) . ?
Rh2 C36 2.159(11) . ?
N1 C8 1.282(8) . ?
N1 C6 1.414(9) . ?
N2 C9 1.332(8) . ?
N2 C13 1.339(8) . ?
N3 C18 1.337(13) . ?
N3 C22 1.347(10) . ?
N4 C17 1.279(12) . ?
N4 C15 1.441(9) . ?
O1 C3 1.272(7) . ?
O2 C3 1.182(7) . ?
O3 C4 1.272(7) . ?
O4 C4 1.204(8) . ?
O5 S1 1.378(11) . ?
O6 S1 1.576(14) . ?
O7 S1 1.293(9) . ?
O8 S2 1.419(13) . ?
O9 S2 1.440(13) . ?
O10 O10 1.35(3) 2_656 ?
O10 S2 1.435(12) . ?
O11 O11 1.32(4) 2_656 ?
O11 S3 1.457(16) . ?
O12 S3 1.448(18) . ?
O13 S3 1.440(19) . ?
S1 C43 1.752(15) . ?
S2 C44 1.798(14) . ?
S3 C45 1.780(17) . ?
F1 C43 1.314(15) . ?
F2 C43 1.249(15) . ?
F3 C43 1.392(17) . ?
F4 C44 1.241(16) . ?
F5 C44 1.369(17) . ?
F5 F5 1.43(4) 2_656 ?
F6 C44 1.277(17) . ?
F7 C45 1.315(18) . ?
F8 C45 1.351(18) . ?
F9 C45 1.312(18) . ?
B1 C1 1.710(10) . ?
B1 B6 1.756(11) . ?
B1 B5 1.759(12) . ?
B1 B7 1.778(10) . ?
B1 B2 1.786(12) . ?
B2 C1 1.721(10) . ?
B2 B7 1.751(12) . ?
B2 B8 1.754(11) . ?
B2 B3 1.791(12) . ?
B3 C1 1.703(9) . ?
B3 B9 1.763(11) . ?
B3 B8 1.775(11) . ?
B3 B4 1.793(12) . ?
B4 C1 1.694(10) . ?
B4 B9 1.742(10) . ?
B4 B5 1.752(10) . ?
B4 B10 1.773(10) . ?
B5 C1 1.719(10) . ?
B5 B10 1.741(10) . ?
B5 B6 1.749(10) . ?
B6 C2 1.717(9) . ?
B6 B10 1.775(12) . ?
B6 B7 1.782(13) . ?
B7 C2 1.705(10) . ?
B7 B8 1.783(12) . ?
B8 C2 1.702(11) . ?
B8 B9 1.788(13) . ?
B9 C2 1.709(9) . ?
B9 B10 1.781(12) . ?
B10 C2 1.739(10) . ?
C1 C3 1.557(7) . ?
C2 C4 1.537(8) . ?
C5 C5 1.350(14) 2_556 ?
C5 C6 1.402(8) . ?
C6 C7 1.387(9) . ?
C7 C7 1.391(14) 2_556 ?
C8 C9 1.452(10) . ?
C9 C10 1.402(10) . ?
C10 C11 1.393(13) . ?
C11 C12 1.363(12) . ?
C12 C13 1.369(10) . ?
C14 C14 1.331(14) 2_556 ?
C14 C15 1.388(10) . ?
C15 C16 1.355(9) . ?
C16 C16 1.399(13) 2_556 ?
C17 C18 1.476(11) . ?
C18 C19 1.381(16) . ?
C19 C20 1.394(14) . ?
C20 C21 1.346(17) . ?
C21 C22 1.396(16) . ?
C23 C27 1.401(10) . ?
C23 C24 1.472(8) . ?
C23 C28 1.484(10) . ?
C24 C25 1.418(8) . ?
C24 C29 1.486(9) . ?
C25 C26 1.428(9) . ?
C25 C30 1.501(9) . ?
C26 C27 1.437(10) . ?
C26 C31 1.496(10) . ?
C27 C32 1.506(10) . ?
C33 C34 1.386(15) . ?
C33 C37 1.438(13) . ?
C33 C38 1.509(17) . ?
C34 C35 1.444(17) . ?
C34 C39 1.511(13) . ?
C35 C36 1.394(14) . ?
C35 C40 1.529(16) . ?
C36 C37 1.418(15) . ?
C36 C41 1.565(16) . ?
C37 C42 1.505(12) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Rh1 N2 90.81(17) . . ?
O1 Rh1 N1 83.12(18) . . ?
N2 Rh1 N1 76.0(2) . . ?
O1 Rh1 C23 151.4(2) . . ?
N2 Rh1 C23 117.0(2) . . ?
N1 Rh1 C23 96.7(2) . . ?
O1 Rh1 C27 152.3(3) . . ?
N2 Rh1 C27 96.2(2) . . ?
N1 Rh1 C27 124.5(3) . . ?
C23 Rh1 C27 38.1(3) . . ?
O1 Rh1 C26 113.7(2) . . ?
N2 Rh1 C26 109.0(2) . . ?
N1 Rh1 C26 161.9(2) . . ?
C23 Rh1 C26 65.4(3) . . ?
C27 Rh1 C26 38.9(3) . . ?
O1 Rh1 C24 111.94(19) . . ?
N2 Rh1 C24 157.1(2) . . ?
N1 Rh1 C24 103.3(2) . . ?
C23 Rh1 C24 40.1(2) . . ?
C27 Rh1 C24 64.9(2) . . ?
C26 Rh1 C24 65.0(2) . . ?
O1 Rh1 C25 96.05(19) . . ?
N2 Rh1 C25 146.1(2) . . ?
N1 Rh1 C25 137.8(2) . . ?
C23 Rh1 C25 65.0(2) . . ?
C27 Rh1 C25 64.0(3) . . ?
C26 Rh1 C25 38.4(2) . . ?
C24 Rh1 C25 38.1(2) . . ?
O3 Rh2 C34 147.1(4) . . ?
O3 Rh2 N4 79.0(2) . . ?
C34 Rh2 N4 100.9(3) . . ?
O3 Rh2 N3 87.0(2) . . ?
C34 Rh2 N3 125.2(4) . . ?
N4 Rh2 N3 76.1(3) . . ?
O3 Rh2 C33 154.5(3) . . ?
C34 Rh2 C33 38.2(4) . . ?
N4 Rh2 C33 126.5(3) . . ?
N3 Rh2 C33 100.1(4) . . ?
O3 Rh2 C37 115.1(3) . . ?
C34 Rh2 C37 64.7(4) . . ?
N4 Rh2 C37 165.1(3) . . ?
N3 Rh2 C37 108.1(4) . . ?
C33 Rh2 C37 39.3(4) . . ?
O3 Rh2 C35 108.4(3) . . ?
C34 Rh2 C35 39.7(5) . . ?
N4 Rh2 C35 106.9(3) . . ?
N3 Rh2 C35 164.6(4) . . ?
C33 Rh2 C35 65.7(5) . . ?
C37 Rh2 C35 65.2(4) . . ?
O3 Rh2 C36 95.1(3) . . ?
C34 Rh2 C36 63.9(4) . . ?
N4 Rh2 C36 140.6(3) . . ?
N3 Rh2 C36 143.0(3) . . ?
C33 Rh2 C36 64.6(4) . . ?
C37 Rh2 C36 38.5(4) . . ?
C35 Rh2 C36 37.8(4) . . ?
C8 N1 C6 120.3(5) . . ?
C8 N1 Rh1 115.7(5) . . ?
C6 N1 Rh1 124.0(4) . . ?
C9 N2 C13 119.2(6) . . ?
C9 N2 Rh1 114.4(4) . . ?
C13 N2 Rh1 126.1(4) . . ?
C18 N3 C22 115.7(9) . . ?
C18 N3 Rh2 115.8(5) . . ?
C22 N3 Rh2 128.4(8) . . ?
C17 N4 C15 118.4(7) . . ?
C17 N4 Rh2 116.1(5) . . ?
C15 N4 Rh2 124.8(6) . . ?
C3 O1 Rh1 121.6(4) . . ?
C4 O3 Rh2 125.7(4) . . ?
O10 O10 S2 128.1(18) 2_656 . ?
O11 O11 S3 126(3) 2_656 . ?
O7 S1 O5 131.4(9) . . ?
O7 S1 O6 105.5(11) . . ?
O5 S1 O6 105.3(10) . . ?
O7 S1 C43 114.8(8) . . ?
O5 S1 C43 106.0(10) . . ?
O6 S1 C43 81.9(12) . . ?
O8 S2 O10 116.8(12) . . ?
O8 S2 O9 118.6(12) . . ?
O10 S2 O9 112.7(10) . . ?
O8 S2 C44 100.8(10) . . ?
O10 S2 C44 104.8(10) . . ?
O9 S2 C44 99.5(12) . . ?
O13 S3 O12 126(2) . . ?
O13 S3 O11 107(2) . . ?
O12 S3 O11 121.4(16) . . ?
O13 S3 C45 109(2) . . ?
O12 S3 C45 81.7(17) . . ?
O11 S3 C45 105.1(16) . . ?
C44 F5 F5 152(2) . 2_656 ?
C1 B1 B6 105.1(5) . . ?
C1 B1 B5 59.4(4) . . ?
B6 B1 B5 59.7(5) . . ?
C1 B1 B7 104.3(5) . . ?
B6 B1 B7 60.6(5) . . ?
B5 B1 B7 108.0(5) . . ?
C1 B1 B2 58.9(4) . . ?
B6 B1 B2 107.7(5) . . ?
B5 B1 B2 108.4(5) . . ?
B7 B1 B2 58.8(4) . . ?
C1 B2 B7 105.0(6) . . ?
C1 B2 B8 104.3(6) . . ?
B7 B2 B8 61.1(5) . . ?
C1 B2 B1 58.3(4) . . ?
B7 B2 B1 60.3(4) . . ?
B8 B2 B1 108.6(6) . . ?
C1 B2 B3 57.9(4) . . ?
B7 B2 B3 109.1(6) . . ?
B8 B2 B3 60.1(5) . . ?
B1 B2 B3 107.4(6) . . ?
C1 B3 B9 103.0(5) . . ?
C1 B3 B8 104.2(5) . . ?
B9 B3 B8 60.7(4) . . ?
C1 B3 B2 59.0(4) . . ?
B9 B3 B2 106.8(5) . . ?
B8 B3 B2 58.9(5) . . ?
C1 B3 B4 57.9(4) . . ?
B9 B3 B4 58.6(4) . . ?
B8 B3 B4 107.4(5) . . ?
B2 B3 B4 107.0(5) . . ?
C1 B4 B9 104.3(5) . . ?
C1 B4 B5 59.8(4) . . ?
B9 B4 B5 107.6(5) . . ?
C1 B4 B10 105.5(5) . . ?
B9 B4 B10 60.9(4) . . ?
B5 B4 B10 59.2(4) . . ?
C1 B4 B3 58.4(4) . . ?
B9 B4 B3 59.8(4) . . ?
B5 B4 B3 108.6(5) . . ?
B10 B4 B3 109.2(5) . . ?
C1 B5 B10 105.8(5) . . ?
C1 B5 B6 105.0(5) . . ?
B10 B5 B6 61.1(4) . . ?
C1 B5 B4 58.4(4) . . ?
B10 B5 B4 61.0(4) . . ?
B6 B5 B4 109.3(5) . . ?
C1 B5 B1 58.9(4) . . ?
B10 B5 B1 109.7(5) . . ?
B6 B5 B1 60.1(5) . . ?
B4 B5 B1 108.5(5) . . ?
C2 B6 B5 104.2(5) . . ?
C2 B6 B1 104.4(5) . . ?
B5 B6 B1 60.2(4) . . ?
C2 B6 B10 59.7(4) . . ?
B5 B6 B10 59.2(4) . . ?
B1 B6 B10 108.3(5) . . ?
C2 B6 B7 58.3(4) . . ?
B5 B6 B7 108.3(6) . . ?
B1 B6 B7 60.3(5) . . ?
B10 B6 B7 109.0(5) . . ?
C2 B7 B2 104.3(5) . . ?
C2 B7 B1 104.0(5) . . ?
B2 B7 B1 60.8(4) . . ?
C2 B7 B6 59.0(4) . . ?
B2 B7 B6 108.1(5) . . ?
B1 B7 B6 59.1(4) . . ?
C2 B7 B8 58.4(4) . . ?
B2 B7 B8 59.5(5) . . ?
B1 B7 B8 107.7(5) . . ?
B6 B7 B8 107.9(6) . . ?
C2 B8 B2 104.3(5) . . ?
C2 B8 B3 104.9(6) . . ?
B2 B8 B3 61.0(5) . . ?
C2 B8 B7 58.5(4) . . ?
B2 B8 B7 59.3(5) . . ?
B3 B8 B7 108.4(5) . . ?
C2 B8 B9 58.6(4) . . ?
B2 B8 B9 107.4(5) . . ?
B3 B8 B9 59.3(5) . . ?
B7 B8 B9 107.2(6) . . ?
C2 B9 B4 105.7(6) . . ?
C2 B9 B3 105.1(6) . . ?
B4 B9 B3 61.5(4) . . ?
C2 B9 B10 59.7(4) . . ?
B4 B9 B10 60.4(4) . . ?
B3 B9 B10 110.2(6) . . ?
C2 B9 B8 58.2(4) . . ?
B4 B9 B8 109.1(6) . . ?
B3 B9 B8 60.0(5) . . ?
B10 B9 B8 109.0(6) . . ?
C2 B10 B5 103.6(6) . . ?
C2 B10 B4 103.1(5) . . ?
B5 B10 B4 59.8(4) . . ?
C2 B10 B6 58.5(4) . . ?
B5 B10 B6 59.6(4) . . ?
B4 B10 B6 107.2(6) . . ?
C2 B10 B9 58.1(4) . . ?
B5 B10 B9 106.4(6) . . ?
B4 B10 B9 58.7(4) . . ?
B6 B10 B9 106.9(6) . . ?
C3 C1 B4 119.6(5) . . ?
C3 C1 B3 117.3(5) . . ?
B4 C1 B3 63.7(5) . . ?
C3 C1 B1 116.7(5) . . ?
B4 C1 B1 113.7(5) . . ?
B3 C1 B1 115.3(5) . . ?
C3 C1 B5 119.5(5) . . ?
B4 C1 B5 61.8(4) . . ?
B3 C1 B5 114.6(5) . . ?
B1 C1 B5 61.7(5) . . ?
C3 C1 B2 116.4(5) . . ?
B4 C1 B2 115.0(5) . . ?
B3 C1 B2 63.1(5) . . ?
B1 C1 B2 62.7(5) . . ?
B5 C1 B2 113.4(5) . . ?
C4 C2 B8 120.0(5) . . ?
C4 C2 B7 118.9(5) . . ?
B8 C2 B7 63.1(5) . . ?
C4 C2 B9 118.8(5) . . ?
B8 C2 B9 63.2(5) . . ?
B7 C2 B9 114.6(5) . . ?
C4 C2 B6 116.3(5) . . ?
B8 C2 B6 114.8(5) . . ?
B7 C2 B6 62.7(5) . . ?
B9 C2 B6 113.0(5) . . ?
C4 C2 B10 115.2(6) . . ?
B8 C2 B10 115.3(5) . . ?
B7 C2 B10 114.4(5) . . ?
B9 C2 B10 62.2(5) . . ?
B6 C2 B10 61.8(5) . . ?
O2 C3 O1 129.7(5) . . ?
O2 C3 C1 119.7(5) . . ?
O1 C3 C1 110.5(5) . . ?
O4 C4 O3 127.5(6) . . ?
O4 C4 C2 120.0(6) . . ?
O3 C4 C2 112.4(5) . . ?
C5 C5 C6 121.0(4) 2_556 . ?
C7 C6 C5 118.4(6) . . ?
C7 C6 N1 123.7(6) . . ?
C5 C6 N1 117.8(6) . . ?
C6 C7 C7 120.5(4) . 2_556 ?
N1 C8 C9 116.7(6) . . ?
N2 C9 C10 122.5(7) . . ?
N2 C9 C8 115.5(6) . . ?
C10 C9 C8 121.8(7) . . ?
C11 C10 C9 117.1(8) . . ?
C12 C11 C10 119.3(7) . . ?
C11 C12 C13 120.5(8) . . ?
N2 C13 C12 121.3(7) . . ?
C14 C14 C15 119.7(4) 2_556 . ?
C16 C15 C14 121.5(7) . . ?
C16 C15 N4 121.2(6) . . ?
C14 C15 N4 117.3(6) . . ?
C15 C16 C16 118.8(4) . 2_556 ?
N4 C17 C18 118.3(9) . . ?
N3 C18 C19 125.6(9) . . ?
N3 C18 C17 113.2(9) . . ?
C19 C18 C17 121.2(11) . . ?
C18 C19 C20 118.1(13) . . ?
C21 C20 C19 116.6(12) . . ?
C20 C21 C22 122.8(9) . . ?
N3 C22 C21 121.0(11) . . ?
C27 C23 C24 107.4(6) . . ?
C27 C23 C28 127.0(7) . . ?
C24 C23 C28 125.7(6) . . ?
C27 C23 Rh1 71.7(3) . . ?
C24 C23 Rh1 70.9(3) . . ?
C28 C23 Rh1 122.9(5) . . ?
C25 C24 C23 106.8(5) . . ?
C25 C24 C29 126.3(6) . . ?
C23 C24 C29 126.4(6) . . ?
C25 C24 Rh1 71.8(3) . . ?
C23 C24 Rh1 69.0(3) . . ?
C29 C24 Rh1 130.2(4) . . ?
C24 C25 C26 109.5(5) . . ?
C24 C25 C30 125.6(6) . . ?
C26 C25 C30 124.9(6) . . ?
C24 C25 Rh1 70.1(3) . . ?
C26 C25 Rh1 69.9(3) . . ?
C30 C25 Rh1 124.4(4) . . ?
C25 C26 C27 106.7(6) . . ?
C25 C26 C31 126.1(6) . . ?
C27 C26 C31 126.9(7) . . ?
C25 C26 Rh1 71.7(3) . . ?
C27 C26 Rh1 70.3(3) . . ?
C31 C26 Rh1 128.0(5) . . ?
C23 C27 C26 109.6(6) . . ?
C23 C27 C32 125.5(8) . . ?
C26 C27 C32 125.0(7) . . ?
C23 C27 Rh1 70.1(3) . . ?
C26 C27 Rh1 70.8(3) . . ?
C32 C27 Rh1 125.9(5) . . ?
C34 C33 C37 107.1(10) . . ?
C34 C33 C38 129.1(10) . . ?
C37 C33 C38 123.8(10) . . ?
C34 C33 Rh2 69.8(5) . . ?
C37 C33 Rh2 70.5(5) . . ?
C38 C33 Rh2 124.6(10) . . ?
C33 C34 C35 110.2(9) . . ?
C33 C34 C39 128.8(12) . . ?
C35 C34 C39 120.5(12) . . ?
C33 C34 Rh2 72.0(6) . . ?
C35 C34 Rh2 71.7(6) . . ?
C39 C34 Rh2 128.7(9) . . ?
C36 C35 C34 105.4(9) . . ?
C36 C35 C40 124.7(13) . . ?
C34 C35 C40 129.3(11) . . ?
C36 C35 Rh2 71.6(7) . . ?
C34 C35 Rh2 68.6(7) . . ?
C40 C35 Rh2 130.8(8) . . ?
C35 C36 C37 110.4(10) . . ?
C35 C36 C41 123.7(10) . . ?
C37 C36 C41 125.8(9) . . ?
C35 C36 Rh2 70.6(7) . . ?
C37 C36 Rh2 70.0(6) . . ?
C41 C36 Rh2 124.1(7) . . ?
C36 C37 C33 106.8(8) . . ?
C36 C37 C42 125.9(9) . . ?
C33 C37 C42 127.1(10) . . ?
C36 C37 Rh2 71.5(5) . . ?
C33 C37 Rh2 70.1(5) . . ?
C42 C37 Rh2 127.1(8) . . ?
F2 C43 F1 118.9(19) . . ?
F2 C43 F3 105.4(19) . . ?
F1 C43 F3 104.6(18) . . ?
F2 C43 S1 112.8(13) . . ?
F1 C43 S1 113.3(12) . . ?
F3 C43 S1 99.1(16) . . ?
F4 C44 F6 114.1(17) . . ?
F4 C44 F5 107.3(16) . . ?
F6 C44 F5 104.7(16) . . ?
F4 C44 S2 113.3(15) . . ?
F6 C44 S2 108(2) . . ?
F5 C44 S2 109.1(18) . . ?
F9 C45 F7 105.8(17) . . ?
F9 C45 F8 104.4(17) . . ?
F7 C45 F8 106.4(17) . . ?
F9 C45 S3 114.0(16) . . ?
F7 C45 S3 114.3(16) . . ?
F8 C45 S3 111.1(16) . . ?

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
O10 O10 S2 O8 159.6(14) 2_656 . . . ?
O10 O10 S2 O9 17(2) 2_656 . . . ?
O10 O10 S2 C44 -89.9(15) 2_656 . . . ?
O11 O11 S3 O13 -60(2) 2_656 . . . ?
O11 O11 S3 O12 95(2) 2_656 . . . ?
O11 O11 S3 C45 -175.6(9) 2_656 . . . ?
B6 B1 B2 C1 97.3(6) . . . . ?
B5 B1 B2 C1 34.2(5) . . . . ?
B7 B1 B2 C1 134.5(6) . . . . ?
C1 B1 B2 B7 -134.5(6) . . . . ?
B6 B1 B2 B7 -37.2(5) . . . . ?
B5 B1 B2 B7 -100.4(6) . . . . ?
C1 B1 B2 B8 -95.6(6) . . . . ?
B6 B1 B2 B8 1.7(8) . . . . ?
B5 B1 B2 B8 -61.4(7) . . . . ?
B7 B1 B2 B8 38.9(6) . . . . ?
C1 B1 B2 B3 -32.1(4) . . . . ?
B6 B1 B2 B3 65.2(6) . . . . ?
B5 B1 B2 B3 2.1(7) . . . . ?
B7 B1 B2 B3 102.4(6) . . . . ?
B7 B2 B3 C1 96.1(6) . . . . ?
B8 B2 B3 C1 134.1(6) . . . . ?
B1 B2 B3 C1 32.3(4) . . . . ?
C1 B2 B3 B9 -95.3(6) . . . . ?
B7 B2 B3 B9 0.8(7) . . . . ?
B8 B2 B3 B9 38.8(5) . . . . ?
B1 B2 B3 B9 -63.0(6) . . . . ?
C1 B2 B3 B8 -134.1(6) . . . . ?
B7 B2 B3 B8 -38.0(5) . . . . ?
B1 B2 B3 B8 -101.9(6) . . . . ?
C1 B2 B3 B4 -33.7(4) . . . . ?
B7 B2 B3 B4 62.4(6) . . . . ?
B8 B2 B3 B4 100.4(6) . . . . ?
B1 B2 B3 B4 -1.5(6) . . . . ?
B9 B3 B4 C1 133.8(5) . . . . ?
B8 B3 B4 C1 96.1(6) . . . . ?
B2 B3 B4 C1 34.1(4) . . . . ?
C1 B3 B4 B9 -133.8(5) . . . . ?
B8 B3 B4 B9 -37.7(5) . . . . ?
B2 B3 B4 B9 -99.7(6) . . . . ?
C1 B3 B4 B5 -33.8(4) . . . . ?
B9 B3 B4 B5 100.0(5) . . . . ?
B8 B3 B4 B5 62.3(6) . . . . ?
B2 B3 B4 B5 0.3(6) . . . . ?
C1 B3 B4 B10 -96.8(6) . . . . ?
B9 B3 B4 B10 37.0(5) . . . . ?
B8 B3 B4 B10 -0.7(7) . . . . ?
B2 B3 B4 B10 -62.6(6) . . . . ?
B9 B4 B5 C1 96.6(6) . . . . ?
B10 B4 B5 C1 135.0(5) . . . . ?
B3 B4 B5 C1 33.3(4) . . . . ?
C1 B4 B5 B10 -135.0(5) . . . . ?
B9 B4 B5 B10 -38.4(6) . . . . ?
B3 B4 B5 B10 -101.7(5) . . . . ?
C1 B4 B5 B6 -96.2(6) . . . . ?
B9 B4 B5 B6 0.4(8) . . . . ?
B10 B4 B5 B6 38.8(6) . . . . ?
B3 B4 B5 B6 -62.9(7) . . . . ?
C1 B4 B5 B1 -32.3(4) . . . . ?
B9 B4 B5 B1 64.3(7) . . . . ?
B10 B4 B5 B1 102.7(5) . . . . ?
B3 B4 B5 B1 1.0(6) . . . . ?
B6 B1 B5 C1 -134.2(5) . . . . ?
B7 B1 B5 C1 -96.3(6) . . . . ?
B2 B1 B5 C1 -34.0(4) . . . . ?
C1 B1 B5 B10 97.0(5) . . . . ?
B6 B1 B5 B10 -37.2(5) . . . . ?
B7 B1 B5 B10 0.7(7) . . . . ?
B2 B1 B5 B10 63.0(7) . . . . ?
C1 B1 B5 B6 134.2(5) . . . . ?
B7 B1 B5 B6 37.9(5) . . . . ?
B2 B1 B5 B6 100.2(5) . . . . ?
C1 B1 B5 B4 32.1(4) . . . . ?
B6 B1 B5 B4 -102.1(5) . . . . ?
B7 B1 B5 B4 -64.2(6) . . . . ?
B2 B1 B5 B4 -1.9(6) . . . . ?
C1 B5 B6 C2 -59.2(7) . . . . ?
B10 B5 B6 C2 40.8(5) . . . . ?
B4 B5 B6 C2 2.0(8) . . . . ?
B1 B5 B6 C2 -98.7(6) . . . . ?
C1 B5 B6 B1 39.5(5) . . . . ?
B10 B5 B6 B1 139.5(6) . . . . ?
B4 B5 B6 B1 100.7(6) . . . . ?
C1 B5 B6 B10 -100.0(5) . . . . ?
B4 B5 B6 B10 -38.8(6) . . . . ?
B1 B5 B6 B10 -139.5(6) . . . . ?
C1 B5 B6 B7 1.6(7) . . . . ?
B10 B5 B6 B7 101.6(6) . . . . ?
B4 B5 B6 B7 62.9(7) . . . . ?
B1 B5 B6 B7 -37.9(5) . . . . ?
C1 B1 B6 C2 58.6(6) . . . . ?
B5 B1 B6 C2 98.3(5) . . . . ?
B7 B1 B6 C2 -39.6(5) . . . . ?
B2 B1 B6 C2 -3.1(7) . . . . ?
C1 B1 B6 B5 -39.7(5) . . . . ?
B7 B1 B6 B5 -137.9(5) . . . . ?
B2 B1 B6 B5 -101.4(6) . . . . ?
C1 B1 B6 B10 -3.8(7) . . . . ?
B5 B1 B6 B10 36.0(5) . . . . ?
B7 B1 B6 B10 -101.9(6) . . . . ?
B2 B1 B6 B10 -65.4(7) . . . . ?
C1 B1 B6 B7 98.1(6) . . . . ?
B5 B1 B6 B7 137.9(5) . . . . ?
B2 B1 B6 B7 36.5(5) . . . . ?
C1 B2 B7 C2 59.3(6) . . . . ?
B8 B2 B7 C2 -38.9(5) . . . . ?
B1 B2 B7 C2 98.2(6) . . . . ?
B3 B2 B7 C2 -1.4(7) . . . . ?
C1 B2 B7 B1 -38.9(5) . . . . ?
B8 B2 B7 B1 -137.2(6) . . . . ?
B3 B2 B7 B1 -99.6(6) . . . . ?
C1 B2 B7 B6 -2.2(7) . . . . ?
B8 B2 B7 B6 -100.5(6) . . . . ?
B1 B2 B7 B6 36.7(5) . . . . ?
B3 B2 B7 B6 -62.9(7) . . . . ?
C1 B2 B7 B8 98.3(6) . . . . ?
B1 B2 B7 B8 137.2(6) . . . . ?
B3 B2 B7 B8 37.5(5) . . . . ?
C1 B1 B7 C2 -59.7(7) . . . . ?
B6 B1 B7 C2 39.8(5) . . . . ?
B5 B1 B7 C2 2.3(7) . . . . ?
B2 B1 B7 C2 -98.8(6) . . . . ?
C1 B1 B7 B2 39.1(5) . . . . ?
B6 B1 B7 B2 138.6(6) . . . . ?
B5 B1 B7 B2 101.1(6) . . . . ?
C1 B1 B7 B6 -99.5(6) . . . . ?
B5 B1 B7 B6 -37.5(5) . . . . ?
B2 B1 B7 B6 -138.6(6) . . . . ?
C1 B1 B7 B8 1.1(8) . . . . ?
B6 B1 B7 B8 100.6(6) . . . . ?
B5 B1 B7 B8 63.1(7) . . . . ?
B2 B1 B7 B8 -38.0(6) . . . . ?
B5 B6 B7 C2 -95.7(5) . . . . ?
B1 B6 B7 C2 -133.5(5) . . . . ?
B10 B6 B7 C2 -32.9(5) . . . . ?
C2 B6 B7 B2 96.1(6) . . . . ?
B5 B6 B7 B2 0.4(7) . . . . ?
B1 B6 B7 B2 -37.4(5) . . . . ?
B10 B6 B7 B2 63.2(7) . . . . ?
C2 B6 B7 B1 133.5(5) . . . . ?
B5 B6 B7 B1 37.8(5) . . . . ?
B10 B6 B7 B1 100.7(6) . . . . ?
C2 B6 B7 B8 33.2(5) . . . . ?
B5 B6 B7 B8 -62.6(6) . . . . ?
B1 B6 B7 B8 -100.4(6) . . . . ?
B10 B6 B7 B8 0.3(7) . . . . ?
C1 B2 B8 C2 -60.5(7) . . . . ?
B7 B2 B8 C2 39.0(5) . . . . ?
B1 B2 B8 C2 0.5(7) . . . . ?
B3 B2 B8 C2 -99.4(6) . . . . ?
C1 B2 B8 B3 38.9(5) . . . . ?
B7 B2 B8 B3 138.4(6) . . . . ?
B1 B2 B8 B3 99.8(6) . . . . ?
C1 B2 B8 B7 -99.5(6) . . . . ?
B1 B2 B8 B7 -38.6(5) . . . . ?
B3 B2 B8 B7 -138.4(6) . . . . ?
C1 B2 B8 B9 0.5(7) . . . . ?
B7 B2 B8 B9 100.0(6) . . . . ?
B1 B2 B8 B9 61.5(7) . . . . ?
B3 B2 B8 B9 -38.3(5) . . . . ?
C1 B3 B8 C2 58.9(7) . . . . ?
B9 B3 B8 C2 -38.2(5) . . . . ?
B2 B3 B8 C2 98.3(6) . . . . ?
B4 B3 B8 C2 -1.4(7) . . . . ?
C1 B3 B8 B2 -39.4(5) . . . . ?
B9 B3 B8 B2 -136.5(6) . . . . ?
B4 B3 B8 B2 -99.7(6) . . . . ?
C1 B3 B8 B7 -2.4(8) . . . . ?
B9 B3 B8 B7 -99.5(7) . . . . ?
B2 B3 B8 B7 37.0(6) . . . . ?
B4 B3 B8 B7 -62.7(7) . . . . ?
C1 B3 B8 B9 97.1(6) . . . . ?
B2 B3 B8 B9 136.5(6) . . . . ?
B4 B3 B8 B9 36.8(5) . . . . ?
B2 B7 B8 C2 -134.4(6) . . . . ?
B1 B7 B8 C2 -95.8(6) . . . . ?
B6 B7 B8 C2 -33.4(5) . . . . ?
C2 B7 B8 B2 134.4(6) . . . . ?
B1 B7 B8 B2 38.5(6) . . . . ?
B6 B7 B8 B2 100.9(6) . . . . ?
C2 B7 B8 B3 96.6(6) . . . . ?
B2 B7 B8 B3 -37.8(6) . . . . ?
B1 B7 B8 B3 0.8(8) . . . . ?
B6 B7 B8 B3 63.2(7) . . . . ?
C2 B7 B8 B9 34.0(5) . . . . ?
B2 B7 B8 B9 -100.4(6) . . . . ?
B1 B7 B8 B9 -61.8(7) . . . . ?
B6 B7 B8 B9 0.6(7) . . . . ?
C1 B4 B9 C2 59.7(7) . . . . ?
B5 B4 B9 C2 -2.7(7) . . . . ?
B10 B4 B9 C2 -40.4(5) . . . . ?
B3 B4 B9 C2 99.0(6) . . . . ?
C1 B4 B9 B3 -39.3(5) . . . . ?
B5 B4 B9 B3 -101.7(6) . . . . ?
B10 B4 B9 B3 -139.4(6) . . . . ?
C1 B4 B9 B10 100.0(6) . . . . ?
B5 B4 B9 B10 37.7(6) . . . . ?
B3 B4 B9 B10 139.4(6) . . . . ?
C1 B4 B9 B8 -1.5(7) . . . . ?
B5 B4 B9 B8 -63.9(7) . . . . ?
B10 B4 B9 B8 -101.6(6) . . . . ?
B3 B4 B9 B8 37.8(5) . . . . ?
C1 B3 B9 C2 -61.1(6) . . . . ?
B8 B3 B9 C2 38.1(5) . . . . ?
B2 B3 B9 C2 0.1(7) . . . . ?
B4 B3 B9 C2 -99.9(6) . . . . ?
C1 B3 B9 B4 38.8(5) . . . . ?
B8 B3 B9 B4 138.0(6) . . . . ?
B2 B3 B9 B4 100.0(5) . . . . ?
C1 B3 B9 B10 1.7(7) . . . . ?
B8 B3 B9 B10 100.9(6) . . . . ?
B2 B3 B9 B10 62.9(7) . . . . ?
B4 B3 B9 B10 -37.1(5) . . . . ?
C1 B3 B9 B8 -99.2(6) . . . . ?
B2 B3 B9 B8 -38.0(5) . . . . ?
B4 B3 B9 B8 -138.0(6) . . . . ?
B2 B8 B9 C2 -96.4(6) . . . . ?
B3 B8 B9 C2 -135.5(5) . . . . ?
B7 B8 B9 C2 -34.0(5) . . . . ?
C2 B8 B9 B4 97.0(6) . . . . ?
B2 B8 B9 B4 0.6(8) . . . . ?
B3 B8 B9 B4 -38.5(5) . . . . ?
B7 B8 B9 B4 63.0(7) . . . . ?
C2 B8 B9 B3 135.5(5) . . . . ?
B2 B8 B9 B3 39.1(5) . . . . ?
B7 B8 B9 B3 101.5(5) . . . . ?
C2 B8 B9 B10 32.7(5) . . . . ?
B2 B8 B9 B10 -63.7(7) . . . . ?
B3 B8 B9 B10 -102.8(6) . . . . ?
B7 B8 B9 B10 -1.3(7) . . . . ?
C1 B5 B10 C2 58.6(6) . . . . ?
B6 B5 B10 C2 -40.1(5) . . . . ?
B4 B5 B10 C2 97.4(6) . . . . ?
B1 B5 B10 C2 -3.4(7) . . . . ?
C1 B5 B10 B4 -38.8(5) . . . . ?
B6 B5 B10 B4 -137.5(6) . . . . ?
B1 B5 B10 B4 -100.8(6) . . . . ?
C1 B5 B10 B6 98.7(6) . . . . ?
B4 B5 B10 B6 137.5(6) . . . . ?
B1 B5 B10 B6 36.7(5) . . . . ?
C1 B5 B10 B9 -1.6(7) . . . . ?
B6 B5 B10 B9 -100.3(6) . . . . ?
B4 B5 B10 B9 37.1(5) . . . . ?
B1 B5 B10 B9 -63.7(7) . . . . ?
C1 B4 B10 C2 -58.9(6) . . . . ?
B9 B4 B10 C2 39.0(5) . . . . ?
B5 B4 B10 C2 -98.3(6) . . . . ?
B3 B4 B10 C2 2.4(7) . . . . ?
C1 B4 B10 B5 39.4(5) . . . . ?
B9 B4 B10 B5 137.3(6) . . . . ?
B3 B4 B10 B5 100.7(6) . . . . ?
C1 B4 B10 B6 1.7(7) . . . . ?
B9 B4 B10 B6 99.7(6) . . . . ?
B5 B4 B10 B6 -37.6(5) . . . . ?
B3 B4 B10 B6 63.1(7) . . . . ?
C1 B4 B10 B9 -97.9(6) . . . . ?
B5 B4 B10 B9 -137.3(6) . . . . ?
B3 B4 B10 B9 -36.6(5) . . . . ?
B5 B6 B10 C2 132.8(6) . . . . ?
B1 B6 B10 C2 96.4(6) . . . . ?
B7 B6 B10 C2 32.3(5) . . . . ?
C2 B6 B10 B5 -132.8(6) . . . . ?
B1 B6 B10 B5 -36.4(5) . . . . ?
B7 B6 B10 B5 -100.5(6) . . . . ?
C2 B6 B10 B4 -95.1(6) . . . . ?
B5 B6 B10 B4 37.7(5) . . . . ?
B1 B6 B10 B4 1.3(7) . . . . ?
B7 B6 B10 B4 -62.7(6) . . . . ?
C2 B6 B10 B9 -33.4(5) . . . . ?
B5 B6 B10 B9 99.4(6) . . . . ?
B1 B6 B10 B9 63.0(6) . . . . ?
B7 B6 B10 B9 -1.1(7) . . . . ?
B4 B9 B10 C2 -133.8(6) . . . . ?
B3 B9 B10 C2 -96.2(6) . . . . ?
B8 B9 B10 C2 -32.1(5) . . . . ?
C2 B9 B10 B5 96.1(6) . . . . ?
B4 B9 B10 B5 -37.6(5) . . . . ?
B3 B9 B10 B5 -0.1(7) . . . . ?
B8 B9 B10 B5 64.0(6) . . . . ?
C2 B9 B10 B4 133.8(6) . . . . ?
B3 B9 B10 B4 37.6(5) . . . . ?
B8 B9 B10 B4 101.6(6) . . . . ?
C2 B9 B10 B6 33.6(5) . . . . ?
B4 B9 B10 B6 -100.2(6) . . . . ?
B3 B9 B10 B6 -62.6(6) . . . . ?
B8 B9 B10 B6 1.4(7) . . . . ?
B9 B4 C1 C3 148.0(5) . . . . ?
B5 B4 C1 C3 -109.7(6) . . . . ?
B10 B4 C1 C3 -148.8(5) . . . . ?
B3 B4 C1 C3 107.9(6) . . . . ?
B9 B4 C1 B3 40.1(5) . . . . ?
B5 B4 C1 B3 142.4(5) . . . . ?
B10 B4 C1 B3 103.3(5) . . . . ?
B9 B4 C1 B1 -67.6(6) . . . . ?
B5 B4 C1 B1 34.7(5) . . . . ?
B10 B4 C1 B1 -4.4(7) . . . . ?
B3 B4 C1 B1 -107.7(5) . . . . ?
B9 B4 C1 B5 -102.3(5) . . . . ?
B10 B4 C1 B5 -39.1(5) . . . . ?
B3 B4 C1 B5 -142.4(5) . . . . ?
B9 B4 C1 B2 2.0(7) . . . . ?
B5 B4 C1 B2 104.3(6) . . . . ?
B10 B4 C1 B2 65.3(7) . . . . ?
B3 B4 C1 B2 -38.0(5) . . . . ?
B9 B3 C1 C3 -150.6(5) . . . . ?
B8 B3 C1 C3 146.7(6) . . . . ?
B2 B3 C1 C3 107.4(6) . . . . ?
B4 B3 C1 C3 -111.4(6) . . . . ?
B9 B3 C1 B4 -39.2(5) . . . . ?
B8 B3 C1 B4 -101.9(6) . . . . ?
B2 B3 C1 B4 -141.2(5) . . . . ?
B9 B3 C1 B1 66.0(7) . . . . ?
B8 B3 C1 B1 3.3(8) . . . . ?
B2 B3 C1 B1 -36.0(6) . . . . ?
B4 B3 C1 B1 105.2(6) . . . . ?
B9 B3 C1 B5 -2.9(7) . . . . ?
B8 B3 C1 B5 -65.6(7) . . . . ?
B2 B3 C1 B5 -104.9(6) . . . . ?
B4 B3 C1 B5 36.3(5) . . . . ?
B9 B3 C1 B2 102.0(6) . . . . ?
B8 B3 C1 B2 39.4(6) . . . . ?
B4 B3 C1 B2 141.2(5) . . . . ?
B6 B1 C1 C3 150.7(5) . . . . ?
B5 B1 C1 C3 110.8(6) . . . . ?
B7 B1 C1 C3 -146.5(6) . . . . ?
B2 B1 C1 C3 -107.5(6) . . . . ?
B6 B1 C1 B4 5.2(7) . . . . ?
B5 B1 C1 B4 -34.7(5) . . . . ?
B7 B1 C1 B4 68.0(7) . . . . ?
B2 B1 C1 B4 107.0(6) . . . . ?
B6 B1 C1 B3 -65.7(7) . . . . ?
B5 B1 C1 B3 -105.6(6) . . . . ?
B7 B1 C1 B3 -2.8(8) . . . . ?
B2 B1 C1 B3 36.2(6) . . . . ?
B6 B1 C1 B5 39.9(5) . . . . ?
B7 B1 C1 B5 102.7(6) . . . . ?
B2 B1 C1 B5 141.7(5) . . . . ?
B6 B1 C1 B2 -101.9(5) . . . . ?
B5 B1 C1 B2 -141.7(5) . . . . ?
B7 B1 C1 B2 -39.0(5) . . . . ?
B10 B5 C1 C3 149.9(5) . . . . ?
B6 B5 C1 C3 -146.4(5) . . . . ?
B4 B5 C1 C3 109.9(6) . . . . ?
B1 B5 C1 C3 -106.4(6) . . . . ?
B10 B5 C1 B4 40.0(5) . . . . ?
B6 B5 C1 B4 103.7(5) . . . . ?
B1 B5 C1 B4 143.7(5) . . . . ?
B10 B5 C1 B3 3.0(7) . . . . ?
B6 B5 C1 B3 66.7(7) . . . . ?
B4 B5 C1 B3 -37.0(5) . . . . ?
B1 B5 C1 B3 106.7(6) . . . . ?
B10 B5 C1 B1 -103.7(5) . . . . ?
B6 B5 C1 B1 -40.1(5) . . . . ?
B4 B5 C1 B1 -143.7(5) . . . . ?
B10 B5 C1 B2 -66.9(7) . . . . ?
B6 B5 C1 B2 -3.2(7) . . . . ?
B4 B5 C1 B2 -106.9(6) . . . . ?
B1 B5 C1 B2 36.9(5) . . . . ?
B7 B2 C1 C3 147.9(5) . . . . ?
B8 B2 C1 C3 -148.7(5) . . . . ?
B1 B2 C1 C3 108.0(6) . . . . ?
B3 B2 C1 C3 -108.8(6) . . . . ?
B7 B2 C1 B4 -65.1(7) . . . . ?
B8 B2 C1 B4 -1.6(8) . . . . ?
B1 B2 C1 B4 -104.9(6) . . . . ?
B3 B2 C1 B4 38.3(5) . . . . ?
B7 B2 C1 B3 -103.4(6) . . . . ?
B8 B2 C1 B3 -39.9(5) . . . . ?
B1 B2 C1 B3 -143.2(5) . . . . ?
B7 B2 C1 B1 39.9(5) . . . . ?
B8 B2 C1 B1 103.3(6) . . . . ?
B3 B2 C1 B1 143.2(5) . . . . ?
B7 B2 C1 B5 3.4(7) . . . . ?
B8 B2 C1 B5 66.8(7) . . . . ?
B1 B2 C1 B5 -36.5(5) . . . . ?
B3 B2 C1 B5 106.8(6) . . . . ?
B2 B8 C2 C4 -148.8(6) . . . . ?
B3 B8 C2 C4 147.9(6) . . . . ?
B7 B8 C2 C4 -109.4(6) . . . . ?
B9 B8 C2 C4 109.3(6) . . . . ?
B2 B8 C2 B7 -39.4(5) . . . . ?
B3 B8 C2 B7 -102.7(5) . . . . ?
B9 B8 C2 B7 -141.2(5) . . . . ?
B2 B8 C2 B9 101.8(6) . . . . ?
B3 B8 C2 B9 38.6(5) . . . . ?
B7 B8 C2 B9 141.2(5) . . . . ?
B2 B8 C2 B6 -2.6(8) . . . . ?
B3 B8 C2 B6 -65.9(7) . . . . ?
B7 B8 C2 B6 36.8(5) . . . . ?
B9 B8 C2 B6 -104.4(6) . . . . ?
B2 B8 C2 B10 66.5(7) . . . . ?
B3 B8 C2 B10 3.2(7) . . . . ?
B7 B8 C2 B10 105.9(6) . . . . ?
B9 B8 C2 B10 -35.4(5) . . . . ?
B2 B7 C2 C4 150.7(6) . . . . ?
B1 B7 C2 C4 -146.4(6) . . . . ?
B6 B7 C2 C4 -106.5(6) . . . . ?
B8 B7 C2 C4 111.2(6) . . . . ?
B2 B7 C2 B8 39.5(5) . . . . ?
B1 B7 C2 B8 102.4(6) . . . . ?
B6 B7 C2 B8 142.3(5) . . . . ?
B2 B7 C2 B9 1.5(7) . . . . ?
B1 B7 C2 B9 64.5(7) . . . . ?
B6 B7 C2 B9 104.3(6) . . . . ?
B8 B7 C2 B9 -38.0(5) . . . . ?
B2 B7 C2 B6 -102.8(5) . . . . ?
B1 B7 C2 B6 -39.9(5) . . . . ?
B8 B7 C2 B6 -142.3(5) . . . . ?
B2 B7 C2 B10 -67.7(7) . . . . ?
B1 B7 C2 B10 -4.7(7) . . . . ?
B6 B7 C2 B10 35.1(5) . . . . ?
B8 B7 C2 B10 -107.2(6) . . . . ?
B4 B9 C2 C4 145.7(6) . . . . ?
B3 B9 C2 C4 -150.2(6) . . . . ?
B10 B9 C2 C4 105.0(7) . . . . ?
B8 B9 C2 C4 -111.3(6) . . . . ?
B4 B9 C2 B8 -103.0(6) . . . . ?
B3 B9 C2 B8 -38.9(5) . . . . ?
B10 B9 C2 B8 -143.7(5) . . . . ?
B4 B9 C2 B7 -65.1(7) . . . . ?
B3 B9 C2 B7 -1.0(7) . . . . ?
B10 B9 C2 B7 -105.8(6) . . . . ?
B8 B9 C2 B7 37.9(5) . . . . ?
B4 B9 C2 B6 4.3(8) . . . . ?
B3 B9 C2 B6 68.3(7) . . . . ?
B10 B9 C2 B6 -36.5(6) . . . . ?
B8 B9 C2 B6 107.3(6) . . . . ?
B4 B9 C2 B10 40.7(5) . . . . ?
B3 B9 C2 B10 104.8(6) . . . . ?
B8 B9 C2 B10 143.7(5) . . . . ?
B5 B6 C2 C4 -146.4(6) . . . . ?
B1 B6 C2 C4 151.2(6) . . . . ?
B10 B6 C2 C4 -105.9(6) . . . . ?
B7 B6 C2 C4 110.6(6) . . . . ?
B5 B6 C2 B8 66.0(7) . . . . ?
B1 B6 C2 B8 3.6(7) . . . . ?
B10 B6 C2 B8 106.6(6) . . . . ?
B7 B6 C2 B8 -36.9(6) . . . . ?
B5 B6 C2 B7 103.0(6) . . . . ?
B1 B6 C2 B7 40.6(5) . . . . ?
B10 B6 C2 B7 143.5(5) . . . . ?
B5 B6 C2 B9 -3.9(8) . . . . ?
B1 B6 C2 B9 -66.3(7) . . . . ?
B10 B6 C2 B9 36.6(6) . . . . ?
B7 B6 C2 B9 -106.9(6) . . . . ?
B5 B6 C2 B10 -40.6(5) . . . . ?
B1 B6 C2 B10 -103.0(6) . . . . ?
B7 B6 C2 B10 -143.5(5) . . . . ?
B5 B10 C2 C4 148.3(5) . . . . ?
B4 B10 C2 C4 -150.0(5) . . . . ?
B6 B10 C2 C4 107.7(6) . . . . ?
B9 B10 C2 C4 -110.7(6) . . . . ?
B5 B10 C2 B8 -65.2(7) . . . . ?
B4 B10 C2 B8 -3.6(7) . . . . ?
B6 B10 C2 B8 -105.9(6) . . . . ?
B9 B10 C2 B8 35.7(6) . . . . ?
B5 B10 C2 B7 5.2(7) . . . . ?
B4 B10 C2 B7 66.8(7) . . . . ?
B6 B10 C2 B7 -35.5(6) . . . . ?
B9 B10 C2 B7 106.2(6) . . . . ?
B5 B10 C2 B9 -101.0(6) . . . . ?
B4 B10 C2 B9 -39.3(5) . . . . ?
B6 B10 C2 B9 -141.6(6) . . . . ?
B5 B10 C2 B6 40.7(5) . . . . ?
B4 B10 C2 B6 102.3(6) . . . . ?
B9 B10 C2 B6 141.6(6) . . . . ?
Rh1 O1 C3 O2 -4.5(9) . . . . ?
Rh1 O1 C3 C1 172.0(3) . . . . ?
B4 C1 C3 O2 -138.7(6) . . . . ?
B3 C1 C3 O2 -65.0(8) . . . . ?
B1 C1 C3 O2 77.9(8) . . . . ?
B5 C1 C3 O2 148.9(6) . . . . ?
B2 C1 C3 O2 6.7(9) . . . . ?
B4 C1 C3 O1 44.3(7) . . . . ?
B3 C1 C3 O1 118.0(6) . . . . ?
B1 C1 C3 O1 -99.0(6) . . . . ?
B5 C1 C3 O1 -28.0(7) . . . . ?
B2 C1 C3 O1 -170.2(5) . . . . ?
Rh2 O3 C4 O4 -7.5(12) . . . . ?
Rh2 O3 C4 C2 173.3(4) . . . . ?
B8 C2 C4 O4 -82.2(9) . . . . ?
B7 C2 C4 O4 -156.1(7) . . . . ?
B9 C2 C4 O4 -8.2(10) . . . . ?
B6 C2 C4 O4 132.0(8) . . . . ?
B10 C2 C4 O4 62.5(9) . . . . ?
B8 C2 C4 O3 97.1(7) . . . . ?
B7 C2 C4 O3 23.2(9) . . . . ?
B9 C2 C4 O3 171.1(6) . . . . ?
B6 C2 C4 O3 -48.7(8) . . . . ?
B10 C2 C4 O3 -118.2(7) . . . . ?
C5 C5 C6 C7 3.5(12) 2_556 . . . ?
C5 C5 C6 N1 -179.3(8) 2_556 . . . ?
C8 N1 C6 C7 -46.1(9) . . . . ?
Rh1 N1 C6 C7 133.6(6) . . . . ?
C8 N1 C6 C5 136.9(7) . . . . ?
Rh1 N1 C6 C5 -43.3(7) . . . . ?
C5 C6 C7 C7 -1.7(12) . . . 2_556 ?
N1 C6 C7 C7 -178.7(8) . . . 2_556 ?
C6 N1 C8 C9 -174.1(5) . . . . ?
Rh1 N1 C8 C9 6.1(8) . . . . ?
C13 N2 C9 C10 -1.3(9) . . . . ?
Rh1 N2 C9 C10 172.6(6) . . . . ?
C13 N2 C9 C8 173.9(6) . . . . ?
Rh1 N2 C9 C8 -12.2(7) . . . . ?
N1 C8 C9 N2 4.1(9) . . . . ?
N1 C8 C9 C10 179.4(7) . . . . ?
N2 C9 C10 C11 -1.5(11) . . . . ?
C8 C9 C10 C11 -176.5(7) . . . . ?
C9 C10 C11 C12 2.7(13) . . . . ?
C10 C11 C12 C13 -1.2(13) . . . . ?
C9 N2 C13 C12 3.0(9) . . . . ?
Rh1 N2 C13 C12 -170.1(5) . . . . ?
C11 C12 C13 N2 -1.7(11) . . . . ?
C14 C14 C15 C16 1.1(17) 2_556 . . . ?
C14 C14 C15 N4 -176.7(11) 2_556 . . . ?
C17 N4 C15 C16 -65.2(11) . . . . ?
Rh2 N4 C15 C16 125.3(8) . . . . ?
C17 N4 C15 C14 112.6(9) . . . . ?
Rh2 N4 C15 C14 -56.9(10) . . . . ?
C14 C15 C16 C16 0.7(17) . . . 2_556 ?
N4 C15 C16 C16 178.4(10) . . . 2_556 ?
C15 N4 C17 C18 -176.2(7) . . . . ?
Rh2 N4 C17 C18 -5.8(10) . . . . ?
C22 N3 C18 C19 2.9(13) . . . . ?
Rh2 N3 C18 C19 -174.1(8) . . . . ?
C22 N3 C18 C17 -177.0(7) . . . . ?
Rh2 N3 C18 C17 6.0(9) . . . . ?
N4 C17 C18 N3 -0.2(11) . . . . ?
N4 C17 C18 C19 179.9(9) . . . . ?
N3 C18 C19 C20 -1.3(15) . . . . ?
C17 C18 C19 C20 178.6(9) . . . . ?
C18 C19 C20 C21 -1.7(15) . . . . ?
C19 C20 C21 C22 2.9(15) . . . . ?
C18 N3 C22 C21 -1.6(12) . . . . ?
Rh2 N3 C22 C21 174.9(6) . . . . ?
C20 C21 C22 N3 -1.3(14) . . . . ?
C27 C23 C24 C25 -0.6(7) . . . . ?
C28 C23 C24 C25 179.7(6) . . . . ?
Rh1 C23 C24 C25 62.3(4) . . . . ?
C27 C23 C24 C29 172.0(6) . . . . ?
C28 C23 C24 C29 -7.7(10) . . . . ?
Rh1 C23 C24 C29 -125.1(6) . . . . ?
C27 C23 C24 Rh1 -62.9(4) . . . . ?
C28 C23 C24 Rh1 117.4(6) . . . . ?
C23 C24 C25 C26 -1.5(7) . . . . ?
C29 C24 C25 C26 -174.0(6) . . . . ?
Rh1 C24 C25 C26 59.0(4) . . . . ?
C23 C24 C25 C30 -179.1(5) . . . . ?
C29 C24 C25 C30 8.4(10) . . . . ?
Rh1 C24 C25 C30 -118.6(6) . . . . ?
C23 C24 C25 Rh1 -60.4(4) . . . . ?
C29 C24 C25 Rh1 127.0(6) . . . . ?
C24 C25 C26 C27 2.9(6) . . . . ?
C30 C25 C26 C27 -179.5(6) . . . . ?
Rh1 C25 C26 C27 62.0(4) . . . . ?
C24 C25 C26 C31 176.8(6) . . . . ?
C30 C25 C26 C31 -5.6(10) . . . . ?
Rh1 C25 C26 C31 -124.1(6) . . . . ?
C24 C25 C26 Rh1 -59.1(4) . . . . ?
C30 C25 C26 Rh1 118.5(6) . . . . ?
C24 C23 C27 C26 2.4(7) . . . . ?
C28 C23 C27 C26 -177.9(6) . . . . ?
Rh1 C23 C27 C26 -60.0(4) . . . . ?
C24 C23 C27 C32 -177.1(6) . . . . ?
C28 C23 C27 C32 2.6(11) . . . . ?
Rh1 C23 C27 C32 120.5(7) . . . . ?
C24 C23 C27 Rh1 62.4(4) . . . . ?
C28 C23 C27 Rh1 -117.9(7) . . . . ?
C25 C26 C27 C23 -3.3(7) . . . . ?
C31 C26 C27 C23 -177.1(6) . . . . ?
Rh1 C26 C27 C23 59.6(4) . . . . ?
C25 C26 C27 C32 176.2(6) . . . . ?
C31 C26 C27 C32 2.4(10) . . . . ?
Rh1 C26 C27 C32 -120.9(6) . . . . ?
C25 C26 C27 Rh1 -62.9(4) . . . . ?
C31 C26 C27 Rh1 123.3(6) . . . . ?
C37 C33 C34 C35 0.9(13) . . . . ?
C38 C33 C34 C35 -179.4(12) . . . . ?
Rh2 C33 C34 C35 61.8(8) . . . . ?
C37 C33 C34 C39 173.3(13) . . . . ?
C38 C33 C34 C39 -7(2) . . . . ?
Rh2 C33 C34 C39 -125.7(15) . . . . ?
C37 C33 C34 Rh2 -61.0(8) . . . . ?
C38 C33 C34 Rh2 118.8(14) . . . . ?
C33 C34 C35 C36 0.6(13) . . . . ?
C39 C34 C35 C36 -172.6(11) . . . . ?
Rh2 C34 C35 C36 62.7(7) . . . . ?
C33 C34 C35 C40 172.0(12) . . . . ?
C39 C34 C35 C40 -1(2) . . . . ?
Rh2 C34 C35 C40 -126.0(13) . . . . ?
C33 C34 C35 Rh2 -62.1(9) . . . . ?
C39 C34 C35 Rh2 124.7(12) . . . . ?
C34 C35 C36 C37 -1.9(12) . . . . ?
C40 C35 C36 C37 -173.8(11) . . . . ?
Rh2 C35 C36 C37 58.8(8) . . . . ?
C34 C35 C36 C41 -179.4(10) . . . . ?
C40 C35 C36 C41 8.7(17) . . . . ?
Rh2 C35 C36 C41 -118.7(10) . . . . ?
C34 C35 C36 Rh2 -60.7(8) . . . . ?
C40 C35 C36 Rh2 127.5(11) . . . . ?
C35 C36 C37 C33 2.5(12) . . . . ?
C41 C36 C37 C33 179.9(10) . . . . ?
Rh2 C36 C37 C33 61.6(7) . . . . ?
C35 C36 C37 C42 177.9(10) . . . . ?
C41 C36 C37 C42 -4.6(17) . . . . ?
Rh2 C36 C37 C42 -122.9(10) . . . . ?
C35 C36 C37 Rh2 -59.2(8) . . . . ?
C41 C36 C37 Rh2 118.3(11) . . . . ?
C34 C33 C37 C36 -2.0(12) . . . . ?
C38 C33 C37 C36 178.2(12) . . . . ?
Rh2 C33 C37 C36 -62.5(7) . . . . ?
C34 C33 C37 C42 -177.4(11) . . . . ?
C38 C33 C37 C42 2.9(19) . . . . ?
Rh2 C33 C37 C42 122.1(11) . . . . ?
C34 C33 C37 Rh2 60.5(8) . . . . ?
C38 C33 C37 Rh2 -119.2(13) . . . . ?
O7 S1 C43 F2 163.6(18) . . . . ?
O5 S1 C43 F2 -44(2) . . . . ?
O6 S1 C43 F2 60.2(19) . . . . ?
O7 S1 C43 F1 25(2) . . . . ?
O5 S1 C43 F1 177.8(16) . . . . ?
O6 S1 C43 F1 -78.5(18) . . . . ?
O7 S1 C43 F3 -85.3(17) . . . . ?
O5 S1 C43 F3 67.5(17) . . . . ?
O6 S1 C43 F3 171.2(17) . . . . ?
F5 F5 C44 F4 80(7) 2_656 . . . ?
F5 F5 C44 F6 -158(7) 2_656 . . . ?
F5 F5 C44 S2 -43(8) 2_656 . . . ?
O8 S2 C44 F4 48.8(18) . . . . ?
O10 S2 C44 F4 -72.9(17) . . . . ?
O9 S2 C44 F4 170.5(17) . . . . ?
O8 S2 C44 F6 -78.6(19) . . . . ?
O10 S2 C44 F6 159.7(17) . . . . ?
O9 S2 C44 F6 43.1(19) . . . . ?
O8 S2 C44 F5 168.2(18) . . . . ?
O10 S2 C44 F5 46.5(18) . . . . ?
O9 S2 C44 F5 -70.1(18) . . . . ?
O13 S3 C45 F9 65(3) . . . . ?
O12 S3 C45 F9 -60(2) . . . . ?
O11 S3 C45 F9 180(2) . . . . ?
O13 S3 C45 F7 -173(3) . . . . ?
O12 S3 C45 F7 62(2) . . . . ?
O11 S3 C45 F7 -58(2) . . . . ?
O13 S3 C45 F8 -53(3) . . . . ?
O12 S3 C45 F8 -178(2) . . . . ?
O11 S3 C45 F8 62(2) . . . . ?

_refine_diff_density_max         2.790
_refine_diff_density_min         -0.910
_refine_diff_density_rms         0.191

_shelxl_version_number           2013-2

_database_code_depnum_ccdc_archive 'CCDC 1004103'
#######################################################################
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#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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#  data retrieval see:
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data_4b

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        4b
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C92 H124 B20 N8 O8 Rh4, 4(C F3 O3 S), 6(C H4 O), 8(H2 O)'
_chemical_formula_sum            'C102 H164 B20 F12 N8 O34 Rh4 S4'
_chemical_formula_weight         3030.48

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'
B B 0.0013 0.0007 '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                   13.1486(14)
_cell_length_b                   18.488(2)
_cell_length_c                   30.333(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.403(2)
_cell_angle_gamma                90
_cell_volume                     7201.7(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    6927
_cell_measurement_theta_min      2.16
_cell_measurement_theta_max      24.94

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_F_000             3112
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.594
_shelx_estimated_absorpt_T_min   0.866
_shelx_estimated_absorpt_T_max   0.916
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.657
_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            49815
_diffrn_reflns_av_unetI/netI     0.1063
_diffrn_reflns_av_R_equivalents  0.0776
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         1.587
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             15616
_reflns_number_gt                8233
_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          
; 
 14 ISOR, 1 DELU and 16 DFIX instructions were used 
 to restrain anions, solvents and Cp* fragments so that 
 there were 101 restraints in the data. Hydrogen of 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)+(0.1868P)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         15616
_refine_ls_number_parameters     771
_refine_ls_number_restraints     101
_refine_ls_R_factor_all          0.1591
_refine_ls_R_factor_gt           0.0998
_refine_ls_wR_factor_ref         0.3085
_refine_ls_wR_factor_gt          0.2777
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.004
_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 -0.042 0.000 0.000 963.0 100.9
2 0.012 0.500 0.500 962.9 100.5
_platon_squeeze_details          
; 
 In asymmetric unit of this data, there were disordered 
 solvents (three methanol and two 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 0.00897(5) -0.03658(4) 0.23488(2) 0.0439(2) Uani 1 1 d . . . . .
Rh2 Rh 0.31900(6) 0.29586(4) -0.02081(2) 0.0597(3) Uani 1 1 d . . . . .
N1 N 0.1686(5) -0.0447(3) 0.26490(18) 0.0395(14) Uani 1 1 d . . . . .
N2 N 0.0656(5) -0.1142(3) 0.19304(17) 0.0371(14) Uani 1 1 d . . . . .
N3 N -0.1562(6) -0.2862(4) 0.0503(2) 0.0533(18) Uani 1 1 d . . . . .
N4 N -0.2550(7) -0.3847(4) -0.0060(2) 0.071(2) Uani 1 1 d . . . . .
O1 O 0.0692(4) 0.0394(3) 0.19526(17) 0.0481(13) Uani 1 1 d . . . . .
O2 O 0.1024(6) 0.1295(3) 0.24647(19) 0.0716(19) Uani 1 1 d . . . . .
O3 O 0.2734(5) 0.2446(3) 0.03415(16) 0.0555(15) Uani 1 1 d . . . . .
O4 O 0.4001(6) 0.2901(5) 0.0889(2) 0.094(3) Uani 1 1 d . . . . .
O5 O 0.1537(16) 0.6316(6) 0.1069(5) 0.203(8) Uani 1 1 d . . . . .
O6 O 0.3227(13) 0.6307(7) 0.1169(4) 0.206(8) Uani 1 1 d D U . . .
O7 O 0.2402(9) 0.7404(5) 0.1336(4) 0.134(4) Uani 1 1 d . . . . .
O8 O 0.7841(13) 0.8758(11) 0.3760(7) 0.252(9) Uani 1 1 d D U . . .
O9 O 0.6339(12) 0.8914(12) 0.3209(5) 0.247(9) Uani 1 1 d D U . . .
O10 O 0.7189(17) 0.9950(8) 0.3465(5) 0.233(8) Uani 1 1 d D U . . .
S1 S 0.2338(3) 0.6769(2) 0.10642(12) 0.0958(10) Uani 1 1 d D . . . .
S2 S 0.7041(4) 0.9268(4) 0.3588(2) 0.169(3) Uani 1 1 d D . . . .
F1 F 0.1474(14) 0.7544(11) 0.0454(6) 0.277(9) Uani 1 1 d D . . . .
F2 F 0.3122(9) 0.7483(6) 0.0481(4) 0.163(4) Uani 1 1 d D . . . .
F3 F 0.254(2) 0.6539(11) 0.0284(6) 0.315(10) Uani 1 1 d D U . . .
F4 F 0.5543(8) 0.9732(6) 0.3933(5) 0.184(5) Uani 1 1 d D . . . .
F5 F 0.6191(15) 0.8623(8) 0.4132(6) 0.256(8) Uani 1 1 d D . . . .
F6 F 0.6957(14) 0.9607(10) 0.4374(5) 0.263(8) Uani 1 1 d D . . . .
B1 B 0.1033(8) 0.1332(5) 0.1196(3) 0.047(2) Uani 1 1 d . . . . .
H1 H 0.0309 0.1021 0.1050 0.057 Uiso 1 1 calc R U . . .
B2 B 0.2180(8) 0.0879(5) 0.1431(3) 0.052(2) Uani 1 1 d . . . . .
H2 H 0.2230 0.0274 0.1442 0.062 Uiso 1 1 calc R U . . .
B3 B 0.2856(9) 0.1419(6) 0.1884(3) 0.061(3) Uani 1 1 d . . . . .
H3 H 0.3332 0.1161 0.2194 0.073 Uiso 1 1 calc R U . . .
B4 B 0.2188(10) 0.2206(6) 0.1918(3) 0.064(3) Uani 1 1 d . . . . .
H4 H 0.2242 0.2490 0.2248 0.077 Uiso 1 1 calc R U . . .
B5 B 0.0986(10) 0.2161(6) 0.1505(4) 0.061(3) Uani 1 1 d . . . . .
H5 H 0.0242 0.2398 0.1563 0.073 Uiso 1 1 calc R U . . .
B6 B 0.1348(8) 0.2138(5) 0.0961(3) 0.053(2) Uani 1 1 d . . . . .
H6 H 0.0843 0.2375 0.0650 0.063 Uiso 1 1 calc R U . . .
B7 B 0.2056(8) 0.1371(5) 0.0932(3) 0.049(2) Uani 1 1 d . . . . .
H7 H 0.2029 0.1097 0.0601 0.059 Uiso 1 1 calc R U . . .
B8 B 0.3196(9) 0.1432(7) 0.1339(3) 0.065(3) Uani 1 1 d . . . . .
H8 H 0.3939 0.1203 0.1274 0.078 Uiso 1 1 calc R U . . .
B9 B 0.3234(10) 0.2198(7) 0.1651(3) 0.066(3) Uani 1 1 d . . . . .
H9 H 0.3996 0.2464 0.1800 0.079 Uiso 1 1 calc R U . . .
B10 B 0.2051(9) 0.2710(5) 0.1401(3) 0.058(3) Uani 1 1 d . . . . .
H10 H 0.2016 0.3314 0.1381 0.070 Uiso 1 1 calc R U . . .
C1 C 0.1561(7) 0.1426(4) 0.1763(2) 0.0464(19) Uani 1 1 d . . . . .
C2 C 0.1041(6) 0.1005(4) 0.2101(2) 0.0452(18) Uani 1 1 d . . . . .
C3 C 0.2635(7) 0.2165(5) 0.1091(2) 0.054(2) Uani 1 1 d . . . . .
C4 C 0.3195(7) 0.2564(5) 0.0740(2) 0.058(2) Uani 1 1 d . . . . .
C5 C 0.2194(7) -0.0060(5) 0.3004(2) 0.049(2) Uani 1 1 d . . . . .
H5A H 0.1807 0.0231 0.3167 0.058 Uiso 1 1 calc R U . . .
C6 C 0.3266(7) -0.0078(5) 0.3136(3) 0.056(2) Uani 1 1 d . . . . .
H6A H 0.3611 0.0198 0.3388 0.067 Uiso 1 1 calc R U . . .
C7 C 0.3806(7) -0.0477(5) 0.2911(3) 0.063(2) Uani 1 1 d . . . . .
H7A H 0.4545 -0.0486 0.2999 0.075 Uiso 1 1 calc R U . . .
C8 C 0.3288(7) -0.0899(5) 0.2536(3) 0.058(2) Uani 1 1 d . . . . .
H8A H 0.3671 -0.1194 0.2374 0.070 Uiso 1 1 calc R U . . .
C9 C 0.2235(6) -0.0868(4) 0.2417(2) 0.0440(18) Uani 1 1 d . . . . .
C10 C 0.1624(7) -0.1236(4) 0.2033(2) 0.0448(18) Uani 1 1 d . . . . .
H10A H 0.1951 -0.1549 0.1858 0.054 Uiso 1 1 calc R U . . .
C11 C 0.0059(6) -0.1589(4) 0.1565(2) 0.0393(17) Uani 1 1 d . . . . .
C12 C -0.0356(7) -0.1269(4) 0.1159(2) 0.047(2) Uani 1 1 d . . . . .
C13 C -0.0945(6) -0.1691(4) 0.0801(2) 0.0451(19) Uani 1 1 d . . . . .
C14 C -0.1049(6) -0.2431(5) 0.0880(2) 0.051(2) Uani 1 1 d . . . . .
C15 C -0.0613(7) -0.2743(5) 0.1287(3) 0.054(2) Uani 1 1 d . . . . .
C16 C -0.0027(6) -0.2322(4) 0.1636(2) 0.0450(18) Uani 1 1 d . . . . .
C17 C -0.0994(10) -0.3285(6) 0.0339(4) 0.082(3) Uani 1 1 d . . . . .
H17 H -0.0256 -0.3252 0.0421 0.098 Uiso 1 1 calc R U . . .
C18 C -0.1506(9) -0.3835(5) 0.0014(3) 0.074(3) Uani 1 1 d . . . . .
C19 C -0.0950(11) -0.4270(6) -0.0220(4) 0.096(4) Uani 1 1 d D . . . .
H19 H -0.0215 -0.4222 -0.0174 0.116 Uiso 1 1 calc R U . . .
C20 C -0.1476(13) -0.4782(6) -0.0527(4) 0.106(5) Uani 1 1 d D . . . .
H20 H -0.1108 -0.5115 -0.0674 0.127 Uiso 1 1 calc R U . . .
C21 C -0.2495(14) -0.4784(6) -0.0604(4) 0.098(5) Uani 1 1 d . . . . .
H21 H -0.2859 -0.5106 -0.0827 0.117 Uiso 1 1 calc R U . . .
C22 C -0.3118(10) -0.4318(6) -0.0365(3) 0.083(3) Uani 1 1 d . . . . .
H22 H -0.3856 -0.4344 -0.0420 0.099 Uiso 1 1 calc R U . . .
C23 C -0.0266(10) -0.0454(5) 0.1084(3) 0.080(4) Uani 1 1 d . . . . .
H23A H -0.0956 -0.0256 0.0953 0.120 Uiso 1 1 calc R U . . .
H23B H 0.0202 -0.0369 0.0877 0.120 Uiso 1 1 calc R U . . .
H23C H 0.0015 -0.0217 0.1373 0.120 Uiso 1 1 calc R U . . .
C24 C -0.1366(9) -0.1339(5) 0.0349(3) 0.073(3) Uani 1 1 d . . . . .
H24A H -0.1708 -0.0882 0.0394 0.109 Uiso 1 1 calc R U . . .
H24B H -0.1871 -0.1663 0.0162 0.109 Uiso 1 1 calc R U . . .
H24C H -0.0791 -0.1244 0.0198 0.109 Uiso 1 1 calc R U . . .
C25 C -0.0728(11) -0.3551(5) 0.1362(3) 0.089(4) Uani 1 1 d . . . . .
H25A H -0.1432 -0.3706 0.1215 0.134 Uiso 1 1 calc R U . . .
H25B H -0.0611 -0.3650 0.1687 0.134 Uiso 1 1 calc R U . . .
H25C H -0.0216 -0.3817 0.1234 0.134 Uiso 1 1 calc R U . . .
C26 C 0.0533(7) -0.2696(4) 0.2073(2) 0.053(2) Uani 1 1 d . . . . .
H26A H 0.0044 -0.3015 0.2182 0.080 Uiso 1 1 calc R U . . .
H26B H 0.0795 -0.2329 0.2303 0.080 Uiso 1 1 calc R U . . .
H26C H 0.1117 -0.2982 0.2014 0.080 Uiso 1 1 calc R U . . .
C27 C -0.0638(7) -0.0587(7) 0.2915(3) 0.072(3) Uani 1 1 d D . . . .
C28 C -0.0741(9) 0.0164(7) 0.2788(4) 0.078(3) Uani 1 1 d . . . . .
C29 C -0.1365(9) 0.0186(8) 0.2342(5) 0.093(4) Uani 1 1 d D . . . .
C30 C -0.1577(7) -0.0521(7) 0.2197(4) 0.074(3) Uani 1 1 d D . . . .
C31 C -0.1121(9) -0.0981(6) 0.2562(4) 0.077(3) Uani 1 1 d D . . . .
C32 C -0.0003(10) -0.0801(9) 0.3374(3) 0.107(5) Uani 1 1 d D . . . .
H32A H -0.0192 -0.0491 0.3606 0.160 Uiso 1 1 calc R U . . .
H32B H 0.0740 -0.0742 0.3378 0.160 Uiso 1 1 calc R U . . .
H32C H -0.0145 -0.1307 0.3435 0.160 Uiso 1 1 calc R U . . .
C33 C -0.0383(14) 0.0814(10) 0.3105(6) 0.155(8) Uani 1 1 d . . . . .
H33A H -0.0272 0.1236 0.2926 0.233 Uiso 1 1 calc R U . . .
H33B H 0.0269 0.0692 0.3316 0.233 Uiso 1 1 calc R U . . .
H33C H -0.0919 0.0927 0.3275 0.233 Uiso 1 1 calc R U . . .
C34 C -0.1605(15) 0.0935(11) 0.2093(7) 0.176(9) Uani 1 1 d . U . . .
H34A H -0.1623 0.0873 0.1771 0.264 Uiso 1 1 calc R U . . .
H34B H -0.1061 0.1284 0.2222 0.264 Uiso 1 1 calc R U . . .
H34C H -0.2282 0.1115 0.2132 0.264 Uiso 1 1 calc R U . . .
C35 C -0.2245(10) -0.0763(11) 0.1743(5) 0.136(6) Uani 1 1 d . U . . .
H35A H -0.2689 -0.1168 0.1791 0.204 Uiso 1 1 calc R U . . .
H35B H -0.1790 -0.0916 0.1543 0.204 Uiso 1 1 calc R U . . .
H35C H -0.2682 -0.0359 0.1604 0.204 Uiso 1 1 calc R U . . .
C36 C -0.1317(11) -0.1765(7) 0.2552(5) 0.105(4) Uani 1 1 d . . . . .
H36A H -0.0654 -0.2024 0.2637 0.157 Uiso 1 1 calc R U . . .
H36B H -0.1672 -0.1909 0.2246 0.157 Uiso 1 1 calc R U . . .
H36C H -0.1757 -0.1885 0.2765 0.157 Uiso 1 1 calc R U . . .
C37 C 0.4007(8) 0.2266(7) -0.0573(3) 0.072(3) Uani 1 1 d . . . . .
C38 C 0.3814(8) 0.2901(6) -0.0803(3) 0.069(3) Uani 1 1 d . . . . .
C39 C 0.4319(11) 0.3487(7) -0.0522(4) 0.099(4) Uani 1 1 d . U . . .
C40 C 0.4828(9) 0.3141(8) -0.0102(4) 0.087(4) Uani 1 1 d . U . . .
C41 C 0.4658(9) 0.2415(7) -0.0123(3) 0.082(3) Uani 1 1 d D . . . .
C42 C 0.3686(9) 0.1518(6) -0.0748(4) 0.088(3) Uani 1 1 d . . . . .
H42A H 0.2950 0.1522 -0.0901 0.132 Uiso 1 1 calc R U . . .
H42B H 0.3790 0.1177 -0.0495 0.132 Uiso 1 1 calc R U . . .
H42C H 0.4110 0.1369 -0.0961 0.132 Uiso 1 1 calc R U . . .
C43 C 0.3256(12) 0.2990(8) -0.1286(3) 0.110(5) Uani 1 1 d . . . . .
H43A H 0.3757 0.2958 -0.1482 0.165 Uiso 1 1 calc R U . . .
H43B H 0.2912 0.3464 -0.1325 0.165 Uiso 1 1 calc R U . . .
H43C H 0.2733 0.2608 -0.1366 0.165 Uiso 1 1 calc R U . . .
C44 C 0.4291(17) 0.4279(9) -0.0648(6) 0.168(8) Uani 1 1 d . U . . .
H44A H 0.4229 0.4572 -0.0387 0.252 Uiso 1 1 calc R U . . .
H44B H 0.3691 0.4370 -0.0896 0.252 Uiso 1 1 calc R U . . .
H44C H 0.4933 0.4407 -0.0744 0.252 Uiso 1 1 calc R U . . .
C45 C 0.5555(11) 0.3578(11) 0.0273(6) 0.165(8) Uani 1 1 d . U . . .
H45A H 0.5204 0.3667 0.0522 0.247 Uiso 1 1 calc R U . . .
H45B H 0.5727 0.4042 0.0149 0.247 Uiso 1 1 calc R U . . .
H45C H 0.6197 0.3304 0.0384 0.247 Uiso 1 1 calc R U . . .
C46 C 0.5115(11) 0.1891(9) 0.0228(4) 0.123(5) Uani 1 1 d D . . . .
H46A H 0.5663 0.1615 0.0129 0.184 Uiso 1 1 calc R U . . .
H46B H 0.4573 0.1560 0.0281 0.184 Uiso 1 1 calc R U . . .
H46C H 0.5415 0.2149 0.0508 0.184 Uiso 1 1 calc R U . . .
C47 C 0.2326(14) 0.7089(10) 0.0537(7) 0.148(7) Uani 1 1 d D U . . .
C48 C 0.6402(11) 0.9361(9) 0.4009(4) 0.124(6) Uani 1 1 d D U . . .
O11 O 0.3998(11) 0.7582(5) 0.2056(3) 0.143(5) Uani 1 1 d . . . . .
O12 O 0.5838(13) 0.8507(11) 0.2304(7) 0.251(9) Uani 1 1 d . U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 N1 2.107(6) . ?
Rh1 O1 2.111(5) . ?
Rh1 C28 2.134(10) . ?
Rh1 N2 2.151(6) . ?
Rh1 C30 2.160(9) . ?
Rh1 C29 2.164(11) . ?
Rh1 C31 2.166(11) . ?
Rh1 C27 2.176(10) . ?
Rh2 N4 2.089(9) 3 ?
Rh2 O3 2.113(5) . ?
Rh2 C37 2.129(12) . ?
Rh2 C40 2.135(11) . ?
Rh2 C38 2.140(9) . ?
Rh2 C41 2.143(12) . ?
Rh2 N3 2.143(7) 3 ?
Rh2 C39 2.162(11) . ?
N1 C5 1.344(9) . ?
N1 C9 1.356(10) . ?
N2 C10 1.256(10) . ?
N2 C11 1.468(8) . ?
N3 C17 1.256(14) . ?
N3 C14 1.437(10) . ?
N3 Rh2 2.143(7) 3 ?
N4 C18 1.343(14) . ?
N4 C22 1.369(11) . ?
N4 Rh2 2.090(9) 3 ?
O1 C2 1.264(9) . ?
O2 C2 1.231(9) . ?
O3 C4 1.249(8) . ?
O4 C4 1.229(10) . ?
O5 S1 1.348(15) . ?
O6 S1 1.427(12) . ?
O7 S1 1.425(9) . ?
O8 S2 1.426(12) . ?
O9 S2 1.467(12) . ?
O10 S2 1.341(13) . ?
S1 C47 1.702(19) . ?
S2 C48 1.681(13) . ?
F1 C47 1.380(15) . ?
F2 C47 1.316(16) . ?
F3 C47 1.340(16) . ?
F4 C48 1.299(12) . ?
F5 C48 1.458(14) . ?
F6 C48 1.271(13) . ?
B1 B7 1.708(15) . ?
B1 C1 1.720(10) . ?
B1 B2 1.737(14) . ?
B1 B6 1.740(13) . ?
B1 B5 1.803(14) . ?
B2 B7 1.742(12) . ?
B2 C1 1.748(12) . ?
B2 B8 1.751(17) . ?
B2 B3 1.775(13) . ?
B3 C1 1.664(15) . ?
B3 B4 1.714(16) . ?
B3 B9 1.724(16) . ?
B3 B8 1.801(14) . ?
B4 C1 1.677(12) . ?
B4 B9 1.739(18) . ?
B4 B5 1.795(16) . ?
B4 B10 1.799(14) . ?
B5 C1 1.667(13) . ?
B5 B10 1.812(17) . ?
B5 B6 1.814(15) . ?
B6 C3 1.654(14) . ?
B6 B7 1.708(15) . ?
B6 B10 1.796(13) . ?
B7 C3 1.676(12) . ?
B7 B8 1.729(14) . ?
B8 C3 1.646(14) . ?
B8 B9 1.699(16) . ?
B9 C3 1.714(12) . ?
B9 B10 1.839(17) . ?
B10 C3 1.672(14) . ?
C1 C2 1.557(11) . ?
C3 C4 1.599(12) . ?
C5 C6 1.380(12) . ?
C6 C7 1.312(13) . ?
C7 C8 1.426(12) . ?
C8 C9 1.355(12) . ?
C9 C10 1.436(10) . ?
C11 C12 1.370(10) . ?
C11 C16 1.380(11) . ?
C12 C13 1.423(10) . ?
C12 C23 1.532(11) . ?
C13 C14 1.401(11) . ?
C13 C24 1.512(10) . ?
C14 C15 1.373(11) . ?
C15 C16 1.401(10) . ?
C15 C25 1.524(12) . ?
C16 C26 1.536(9) . ?
C17 C18 1.475(13) . ?
C18 C19 1.381(16) . ?
C19 C20 1.402(12) . ?
C20 C21 1.31(2) . ?
C21 C22 1.480(19) . ?
C27 C31 1.335(12) . ?
C27 C28 1.440(15) . ?
C27 C32 1.515(12) . ?
C28 C29 1.425(16) . ?
C28 C33 1.549(18) . ?
C29 C30 1.387(13) . ?
C29 C34 1.58(2) . ?
C30 C31 1.423(15) . ?
C30 C35 1.534(16) . ?
C31 C36 1.472(16) . ?
C37 C38 1.363(14) . ?
C37 C41 1.473(14) . ?
C37 C42 1.508(15) . ?
C38 C39 1.449(14) . ?
C38 C43 1.498(13) . ?
C39 C40 1.455(17) . ?
C39 C44 1.51(2) . ?
C40 C41 1.361(16) . ?
C40 C45 1.546(15) . ?
C41 C46 1.469(13) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Rh1 O1 80.3(2) . . ?
N1 Rh1 C28 111.1(4) . . ?
O1 Rh1 C28 110.8(4) . . ?
N1 Rh1 N2 76.6(2) . . ?
O1 Rh1 N2 83.6(2) . . ?
C28 Rh1 N2 164.4(4) . . ?
N1 Rh1 C30 162.6(4) . . ?
O1 Rh1 C30 117.1(4) . . ?
C28 Rh1 C30 64.0(4) . . ?
N2 Rh1 C30 104.5(4) . . ?
N1 Rh1 C29 146.6(5) . . ?
O1 Rh1 C29 96.9(4) . . ?
C28 Rh1 C29 38.7(5) . . ?
N2 Rh1 C29 136.5(4) . . ?
C30 Rh1 C29 37.4(4) . . ?
N1 Rh1 C31 124.2(3) . . ?
O1 Rh1 C31 155.5(3) . . ?
C28 Rh1 C31 63.0(4) . . ?
N2 Rh1 C31 101.3(3) . . ?
C30 Rh1 C31 38.4(4) . . ?
C29 Rh1 C31 63.0(5) . . ?
N1 Rh1 C27 102.2(3) . . ?
O1 Rh1 C27 149.0(4) . . ?
C28 Rh1 C27 39.0(4) . . ?
N2 Rh1 C27 127.3(4) . . ?
C30 Rh1 C27 62.9(4) . . ?
C29 Rh1 C27 63.8(4) . . ?
C31 Rh1 C27 35.8(3) . . ?
N4 Rh2 O3 80.7(3) 3 . ?
N4 Rh2 C37 165.1(4) 3 . ?
O3 Rh2 C37 113.6(3) . . ?
N4 Rh2 C40 107.1(4) 3 . ?
O3 Rh2 C40 113.5(4) . . ?
C37 Rh2 C40 64.4(4) . . ?
N4 Rh2 C38 128.8(4) 3 . ?
O3 Rh2 C38 150.3(3) . . ?
C37 Rh2 C38 37.2(4) . . ?
C40 Rh2 C38 65.1(4) . . ?
N4 Rh2 C41 138.6(4) 3 . ?
O3 Rh2 C41 95.5(3) . . ?
C37 Rh2 C41 40.3(4) . . ?
C40 Rh2 C41 37.1(5) . . ?
C38 Rh2 C41 65.1(4) . . ?
N4 Rh2 N3 77.2(3) 3 3 ?
O3 Rh2 N3 82.2(2) . 3 ?
C37 Rh2 N3 107.7(3) . 3 ?
C40 Rh2 N3 164.0(4) . 3 ?
C38 Rh2 N3 100.0(3) . 3 ?
C41 Rh2 N3 143.6(4) . 3 ?
N4 Rh2 C39 100.9(5) 3 . ?
O3 Rh2 C39 152.6(4) . . ?
C37 Rh2 C39 64.7(5) . . ?
C40 Rh2 C39 39.6(5) . . ?
C38 Rh2 C39 39.4(4) . . ?
C41 Rh2 C39 65.1(5) . . ?
N3 Rh2 C39 125.0(4) 3 . ?
C5 N1 C9 119.5(6) . . ?
C5 N1 Rh1 125.9(5) . . ?
C9 N1 Rh1 114.1(4) . . ?
C10 N2 C11 117.3(6) . . ?
C10 N2 Rh1 114.0(5) . . ?
C11 N2 Rh1 128.6(5) . . ?
C17 N3 C14 116.3(8) . . ?
C17 N3 Rh2 114.1(6) . 3 ?
C14 N3 Rh2 129.3(6) . 3 ?
C18 N4 C22 120.9(10) . . ?
C18 N4 Rh2 113.8(6) . 3 ?
C22 N4 Rh2 123.8(8) . 3 ?
C2 O1 Rh1 122.9(5) . . ?
C4 O3 Rh2 121.6(5) . . ?
O5 S1 O7 117.0(8) . . ?
O5 S1 O6 103.3(10) . . ?
O7 S1 O6 114.8(7) . . ?
O5 S1 C47 112.1(10) . . ?
O7 S1 C47 104.1(9) . . ?
O6 S1 C47 105.0(9) . . ?
O10 S2 O8 125.7(14) . . ?
O10 S2 O9 107.8(12) . . ?
O8 S2 O9 106.3(13) . . ?
O10 S2 C48 104.0(11) . . ?
O8 S2 C48 103.9(10) . . ?
O9 S2 C48 108.0(10) . . ?
B7 B1 C1 106.0(7) . . ?
B7 B1 B2 60.7(6) . . ?
C1 B1 B2 60.7(5) . . ?
B7 B1 B6 59.4(6) . . ?
C1 B1 B6 104.1(6) . . ?
B2 B1 B6 108.6(7) . . ?
B7 B1 B5 109.1(7) . . ?
C1 B1 B5 56.4(5) . . ?
B2 B1 B5 108.7(6) . . ?
B6 B1 B5 61.6(6) . . ?
B1 B2 B7 58.8(6) . . ?
B1 B2 C1 59.1(5) . . ?
B7 B2 C1 103.4(6) . . ?
B1 B2 B8 106.2(7) . . ?
B7 B2 B8 59.3(6) . . ?
C1 B2 B8 102.7(7) . . ?
B1 B2 B3 107.0(7) . . ?
B7 B2 B3 108.4(7) . . ?
C1 B2 B3 56.3(5) . . ?
B8 B2 B3 61.4(6) . . ?
C1 B3 B4 59.5(6) . . ?
C1 B3 B9 106.0(7) . . ?
B4 B3 B9 60.7(7) . . ?
C1 B3 B2 61.0(5) . . ?
B4 B3 B2 110.2(7) . . ?
B9 B3 B2 107.1(6) . . ?
C1 B3 B8 104.0(6) . . ?
B4 B3 B8 105.9(7) . . ?
B9 B3 B8 57.6(6) . . ?
B2 B3 B8 58.6(6) . . ?
C1 B4 B3 58.7(6) . . ?
C1 B4 B9 104.7(8) . . ?
B3 B4 B9 59.9(7) . . ?
C1 B4 B5 57.3(5) . . ?
B3 B4 B5 107.7(7) . . ?
B9 B4 B5 110.0(7) . . ?
C1 B4 B10 104.6(6) . . ?
B3 B4 B10 110.1(7) . . ?
B9 B4 B10 62.6(7) . . ?
B5 B4 B10 60.6(6) . . ?
C1 B5 B4 57.8(6) . . ?
C1 B5 B1 59.3(5) . . ?
B4 B5 B1 106.1(7) . . ?
C1 B5 B10 104.4(8) . . ?
B4 B5 B10 59.8(6) . . ?
B1 B5 B10 105.7(8) . . ?
C1 B5 B6 103.2(7) . . ?
B4 B5 B6 105.8(8) . . ?
B1 B5 B6 57.5(5) . . ?
B10 B5 B6 59.4(6) . . ?
C3 B6 B7 59.8(6) . . ?
C3 B6 B1 104.4(7) . . ?
B7 B6 B1 59.4(6) . . ?
C3 B6 B10 57.8(6) . . ?
B7 B6 B10 109.1(7) . . ?
B1 B6 B10 109.2(6) . . ?
C3 B6 B5 103.7(6) . . ?
B7 B6 B5 108.5(6) . . ?
B1 B6 B5 60.9(5) . . ?
B10 B6 B5 60.3(6) . . ?
C3 B7 B1 104.9(7) . . ?
C3 B7 B6 58.5(6) . . ?
B1 B7 B6 61.2(6) . . ?
C3 B7 B8 57.8(6) . . ?
B1 B7 B8 108.5(7) . . ?
B6 B7 B8 108.0(7) . . ?
C3 B7 B2 104.8(6) . . ?
B1 B7 B2 60.5(6) . . ?
B6 B7 B2 109.9(7) . . ?
B8 B7 B2 60.6(6) . . ?
C3 B8 B9 61.6(6) . . ?
C3 B8 B7 59.5(5) . . ?
B9 B8 B7 111.7(8) . . ?
C3 B8 B2 105.7(8) . . ?
B9 B8 B2 109.3(8) . . ?
B7 B8 B2 60.1(6) . . ?
C3 B8 B3 104.8(8) . . ?
B9 B8 B3 58.9(6) . . ?
B7 B8 B3 107.8(8) . . ?
B2 B8 B3 59.9(6) . . ?
B8 B9 C3 57.7(5) . . ?
B8 B9 B3 63.5(6) . . ?
C3 B9 B3 105.3(7) . . ?
B8 B9 B4 109.5(8) . . ?
C3 B9 B4 102.7(8) . . ?
B3 B9 B4 59.4(7) . . ?
B8 B9 B10 106.1(7) . . ?
C3 B9 B10 56.0(5) . . ?
B3 B9 B10 107.8(8) . . ?
B4 B9 B10 60.3(7) . . ?
C3 B10 B6 56.9(5) . . ?
C3 B10 B4 101.9(7) . . ?
B6 B10 B4 106.4(7) . . ?
C3 B10 B5 103.1(6) . . ?
B6 B10 B5 60.4(6) . . ?
B4 B10 B5 59.6(6) . . ?
C3 B10 B9 58.2(5) . . ?
B6 B10 B9 105.0(7) . . ?
B4 B10 B9 57.1(6) . . ?
B5 B10 B9 104.9(7) . . ?
C2 C1 B3 115.2(6) . . ?
C2 C1 B5 119.9(8) . . ?
B3 C1 B5 116.7(7) . . ?
C2 C1 B4 120.4(6) . . ?
B3 C1 B4 61.7(6) . . ?
B5 C1 B4 64.9(6) . . ?
C2 C1 B1 117.9(6) . . ?
B3 C1 B1 113.1(6) . . ?
B5 C1 B1 64.3(5) . . ?
B4 C1 B1 115.7(6) . . ?
C2 C1 B2 114.6(6) . . ?
B3 C1 B2 62.6(5) . . ?
B5 C1 B2 114.8(6) . . ?
B4 C1 B2 113.3(7) . . ?
B1 C1 B2 60.1(5) . . ?
O2 C2 O1 129.3(8) . . ?
O2 C2 C1 117.8(7) . . ?
O1 C2 C1 112.9(6) . . ?
C4 C3 B8 117.4(8) . . ?
C4 C3 B6 116.7(6) . . ?
B8 C3 B6 114.8(7) . . ?
C4 C3 B10 115.4(7) . . ?
B8 C3 B10 117.0(7) . . ?
B6 C3 B10 65.3(6) . . ?
C4 C3 B7 117.3(6) . . ?
B8 C3 B7 62.7(6) . . ?
B6 C3 B7 61.7(6) . . ?
B10 C3 B7 117.0(7) . . ?
C4 C3 B9 117.7(7) . . ?
B8 C3 B9 60.7(6) . . ?
B6 C3 B9 117.8(7) . . ?
B10 C3 B9 65.8(6) . . ?
B7 C3 B9 113.6(7) . . ?
O4 C4 O3 130.2(8) . . ?
O4 C4 C3 118.2(6) . . ?
O3 C4 C3 111.5(7) . . ?
N1 C5 C6 121.3(7) . . ?
C7 C6 C5 119.8(8) . . ?
C6 C7 C8 120.1(8) . . ?
C9 C8 C7 118.4(8) . . ?
C8 C9 N1 120.9(7) . . ?
C8 C9 C10 123.9(8) . . ?
N1 C9 C10 115.2(7) . . ?
N2 C10 C9 119.7(7) . . ?
C12 C11 C16 122.3(6) . . ?
C12 C11 N2 118.6(7) . . ?
C16 C11 N2 119.0(6) . . ?
C11 C12 C13 119.7(7) . . ?
C11 C12 C23 122.1(7) . . ?
C13 C12 C23 118.2(7) . . ?
C14 C13 C12 117.6(6) . . ?
C14 C13 C24 122.9(7) . . ?
C12 C13 C24 119.4(7) . . ?
C15 C14 C13 121.7(7) . . ?
C15 C14 N3 121.1(8) . . ?
C13 C14 N3 117.0(7) . . ?
C14 C15 C16 120.1(8) . . ?
C14 C15 C25 120.7(7) . . ?
C16 C15 C25 119.2(7) . . ?
C11 C16 C15 118.5(7) . . ?
C11 C16 C26 122.3(6) . . ?
C15 C16 C26 119.1(7) . . ?
N3 C17 C18 118.0(11) . . ?
N4 C18 C19 122.7(9) . . ?
N4 C18 C17 115.3(11) . . ?
C19 C18 C17 121.9(11) . . ?
C18 C19 C20 119.6(13) . . ?
C21 C20 C19 117.4(13) . . ?
C20 C21 C22 124.3(10) . . ?
N4 C22 C21 114.9(11) . . ?
C31 C27 C28 108.1(9) . . ?
C31 C27 C32 131.9(12) . . ?
C28 C27 C32 119.9(11) . . ?
C31 C27 Rh1 71.7(6) . . ?
C28 C27 Rh1 68.9(6) . . ?
C32 C27 Rh1 121.7(7) . . ?
C29 C28 C27 106.4(11) . . ?
C29 C28 C33 127.2(13) . . ?
C27 C28 C33 125.7(12) . . ?
C29 C28 Rh1 71.8(6) . . ?
C27 C28 Rh1 72.1(6) . . ?
C33 C28 Rh1 128.0(9) . . ?
C30 C29 C28 108.0(11) . . ?
C30 C29 C34 132.1(14) . . ?
C28 C29 C34 119.7(15) . . ?
C30 C29 Rh1 71.1(6) . . ?
C28 C29 Rh1 69.5(6) . . ?
C34 C29 Rh1 120.3(9) . . ?
C29 C30 C31 107.2(10) . . ?
C29 C30 C35 126.6(13) . . ?
C31 C30 C35 126.1(13) . . ?
C29 C30 Rh1 71.4(6) . . ?
C31 C30 Rh1 71.0(6) . . ?
C35 C30 Rh1 126.1(8) . . ?
C27 C31 C30 110.2(11) . . ?
C27 C31 C36 127.3(11) . . ?
C30 C31 C36 122.0(12) . . ?
C27 C31 Rh1 72.5(7) . . ?
C30 C31 Rh1 70.6(6) . . ?
C36 C31 Rh1 130.3(8) . . ?
C38 C37 C41 108.7(10) . . ?
C38 C37 C42 127.1(9) . . ?
C41 C37 C42 124.0(11) . . ?
C38 C37 Rh2 71.9(7) . . ?
C41 C37 Rh2 70.4(6) . . ?
C42 C37 Rh2 126.9(7) . . ?
C37 C38 C39 109.4(9) . . ?
C37 C38 C43 126.4(10) . . ?
C39 C38 C43 124.0(10) . . ?
C37 C38 Rh2 70.9(6) . . ?
C39 C38 Rh2 71.1(6) . . ?
C43 C38 Rh2 128.5(9) . . ?
C38 C39 C40 104.7(10) . . ?
C38 C39 C44 126.2(12) . . ?
C40 C39 C44 129.0(11) . . ?
C38 C39 Rh2 69.5(5) . . ?
C40 C39 Rh2 69.2(6) . . ?
C44 C39 Rh2 124.6(12) . . ?
C41 C40 C39 110.6(9) . . ?
C41 C40 C45 128.4(13) . . ?
C39 C40 C45 120.6(13) . . ?
C41 C40 Rh2 71.8(6) . . ?
C39 C40 Rh2 71.2(6) . . ?
C45 C40 Rh2 129.7(10) . . ?
C40 C41 C46 125.3(12) . . ?
C40 C41 C37 106.6(10) . . ?
C46 C41 C37 127.9(12) . . ?
C40 C41 Rh2 71.2(7) . . ?
C46 C41 Rh2 127.8(9) . . ?
C37 C41 Rh2 69.3(6) . . ?
F2 C47 F3 94.2(16) . . ?
F2 C47 F1 106.0(15) . . ?
F3 C47 F1 128(2) . . ?
F2 C47 S1 117.8(15) . . ?
F3 C47 S1 108.3(13) . . ?
F1 C47 S1 103.1(13) . . ?
F6 C48 F4 106.3(15) . . ?
F6 C48 F5 102.5(14) . . ?
F4 C48 F5 109.5(15) . . ?
F6 C48 S2 114.2(14) . . ?
F4 C48 S2 118.4(10) . . ?
F5 C48 S2 104.6(10) . . ?

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
C1 B1 B2 B7 -132.6(7) . . . . ?
B6 B1 B2 B7 -36.4(6) . . . . ?
B5 B1 B2 B7 -101.8(7) . . . . ?
B7 B1 B2 C1 132.6(7) . . . . ?
B6 B1 B2 C1 96.1(6) . . . . ?
B5 B1 B2 C1 30.7(6) . . . . ?
B7 B1 B2 B8 37.2(6) . . . . ?
C1 B1 B2 B8 -95.4(7) . . . . ?
B6 B1 B2 B8 0.8(8) . . . . ?
B5 B1 B2 B8 -64.6(8) . . . . ?
B7 B1 B2 B3 101.6(8) . . . . ?
C1 B1 B2 B3 -31.0(6) . . . . ?
B6 B1 B2 B3 65.2(8) . . . . ?
B5 B1 B2 B3 -0.2(9) . . . . ?
B1 B2 B3 C1 32.0(6) . . . . ?
B7 B2 B3 C1 94.1(7) . . . . ?
B8 B2 B3 C1 131.5(7) . . . . ?
B1 B2 B3 B4 -2.7(10) . . . . ?
B7 B2 B3 B4 59.3(10) . . . . ?
C1 B2 B3 B4 -34.7(7) . . . . ?
B8 B2 B3 B4 96.8(8) . . . . ?
B1 B2 B3 B9 -67.1(10) . . . . ?
B7 B2 B3 B9 -5.1(11) . . . . ?
C1 B2 B3 B9 -99.2(8) . . . . ?
B8 B2 B3 B9 32.4(8) . . . . ?
B1 B2 B3 B8 -99.5(8) . . . . ?
B7 B2 B3 B8 -37.5(7) . . . . ?
C1 B2 B3 B8 -131.5(7) . . . . ?
B9 B3 B4 C1 134.1(6) . . . . ?
B2 B3 B4 C1 35.3(7) . . . . ?
B8 B3 B4 C1 97.2(7) . . . . ?
C1 B3 B4 B9 -134.1(6) . . . . ?
B2 B3 B4 B9 -98.8(8) . . . . ?
B8 B3 B4 B9 -37.0(7) . . . . ?
C1 B3 B4 B5 -30.8(7) . . . . ?
B9 B3 B4 B5 103.3(8) . . . . ?
B2 B3 B4 B5 4.5(11) . . . . ?
B8 B3 B4 B5 66.3(10) . . . . ?
C1 B3 B4 B10 -95.2(7) . . . . ?
B9 B3 B4 B10 38.9(7) . . . . ?
B2 B3 B4 B10 -59.9(10) . . . . ?
B8 B3 B4 B10 1.9(10) . . . . ?
B3 B4 B5 C1 31.4(7) . . . . ?
B9 B4 B5 C1 95.0(8) . . . . ?
B10 B4 B5 C1 134.9(8) . . . . ?
C1 B4 B5 B1 -35.8(6) . . . . ?
B3 B4 B5 B1 -4.5(10) . . . . ?
B9 B4 B5 B1 59.2(10) . . . . ?
B10 B4 B5 B1 99.1(8) . . . . ?
C1 B4 B5 B10 -134.9(8) . . . . ?
B3 B4 B5 B10 -103.5(8) . . . . ?
B9 B4 B5 B10 -39.9(8) . . . . ?
C1 B4 B5 B6 -95.9(7) . . . . ?
B3 B4 B5 B6 -64.5(9) . . . . ?
B9 B4 B5 B6 -0.8(10) . . . . ?
B10 B4 B5 B6 39.1(7) . . . . ?
B7 B1 B5 C1 -97.0(7) . . . . ?
B2 B1 B5 C1 -32.4(7) . . . . ?
B6 B1 B5 C1 -133.9(8) . . . . ?
B7 B1 B5 B4 -61.8(9) . . . . ?
C1 B1 B5 B4 35.2(7) . . . . ?
B2 B1 B5 B4 2.8(10) . . . . ?
B6 B1 B5 B4 -98.7(8) . . . . ?
B7 B1 B5 B10 0.7(9) . . . . ?
C1 B1 B5 B10 97.7(8) . . . . ?
B2 B1 B5 B10 65.3(8) . . . . ?
B6 B1 B5 B10 -36.2(6) . . . . ?
B7 B1 B5 B6 36.9(6) . . . . ?
C1 B1 B5 B6 133.9(8) . . . . ?
B2 B1 B5 B6 101.5(8) . . . . ?
B7 B1 B6 C3 -40.8(6) . . . . ?
C1 B1 B6 C3 59.6(8) . . . . ?
B2 B1 B6 C3 -3.8(8) . . . . ?
B5 B1 B6 C3 97.9(7) . . . . ?
C1 B1 B6 B7 100.5(7) . . . . ?
B2 B1 B6 B7 37.0(6) . . . . ?
B5 B1 B6 B7 138.7(7) . . . . ?
B7 B1 B6 B10 -101.3(8) . . . . ?
C1 B1 B6 B10 -0.8(10) . . . . ?
B2 B1 B6 B10 -64.3(9) . . . . ?
B5 B1 B6 B10 37.4(8) . . . . ?
B7 B1 B6 B5 -138.7(7) . . . . ?
C1 B1 B6 B5 -38.3(7) . . . . ?
B2 B1 B6 B5 -101.7(7) . . . . ?
C1 B5 B6 C3 -59.5(8) . . . . ?
B4 B5 B6 C3 0.3(9) . . . . ?
B1 B5 B6 C3 -99.1(7) . . . . ?
B10 B5 B6 C3 39.6(6) . . . . ?
C1 B5 B6 B7 2.7(9) . . . . ?
B4 B5 B6 B7 62.6(9) . . . . ?
B1 B5 B6 B7 -36.8(7) . . . . ?
B10 B5 B6 B7 101.9(8) . . . . ?
C1 B5 B6 B1 39.5(6) . . . . ?
B4 B5 B6 B1 99.4(7) . . . . ?
B10 B5 B6 B1 138.6(8) . . . . ?
C1 B5 B6 B10 -99.1(8) . . . . ?
B4 B5 B6 B10 -39.3(7) . . . . ?
B1 B5 B6 B10 -138.6(8) . . . . ?
C1 B1 B7 C3 -56.9(7) . . . . ?
B2 B1 B7 C3 -98.8(7) . . . . ?
B6 B1 B7 C3 40.3(6) . . . . ?
B5 B1 B7 C3 2.4(8) . . . . ?
C1 B1 B7 B6 -97.2(6) . . . . ?
B2 B1 B7 B6 -139.2(6) . . . . ?
B5 B1 B7 B6 -37.9(6) . . . . ?
C1 B1 B7 B8 3.6(9) . . . . ?
B2 B1 B7 B8 -38.3(7) . . . . ?
B6 B1 B7 B8 100.8(7) . . . . ?
B5 B1 B7 B8 62.9(9) . . . . ?
C1 B1 B7 B2 41.9(6) . . . . ?
B6 B1 B7 B2 139.2(6) . . . . ?
B5 B1 B7 B2 101.3(7) . . . . ?
B1 B6 B7 C3 -132.8(6) . . . . ?
B10 B6 B7 C3 -31.4(6) . . . . ?
B5 B6 B7 C3 -95.4(7) . . . . ?
C3 B6 B7 B1 132.8(6) . . . . ?
B10 B6 B7 B1 101.5(7) . . . . ?
B5 B6 B7 B1 37.5(7) . . . . ?
C3 B6 B7 B8 31.2(7) . . . . ?
B1 B6 B7 B8 -101.6(7) . . . . ?
B10 B6 B7 B8 -0.1(10) . . . . ?
B5 B6 B7 B8 -64.2(9) . . . . ?
C3 B6 B7 B2 95.6(7) . . . . ?
B1 B6 B7 B2 -37.2(6) . . . . ?
B10 B6 B7 B2 64.3(9) . . . . ?
B5 B6 B7 B2 0.2(10) . . . . ?
B1 B2 B7 C3 99.0(8) . . . . ?
C1 B2 B7 C3 58.4(9) . . . . ?
B8 B2 B7 C3 -38.6(7) . . . . ?
B3 B2 B7 C3 -0.1(10) . . . . ?
C1 B2 B7 B1 -40.5(6) . . . . ?
B8 B2 B7 B1 -137.5(7) . . . . ?
B3 B2 B7 B1 -99.1(8) . . . . ?
B1 B2 B7 B6 37.6(7) . . . . ?
C1 B2 B7 B6 -3.0(9) . . . . ?
B8 B2 B7 B6 -100.0(8) . . . . ?
B3 B2 B7 B6 -61.5(9) . . . . ?
B1 B2 B7 B8 137.5(7) . . . . ?
C1 B2 B7 B8 97.0(7) . . . . ?
B3 B2 B7 B8 38.4(8) . . . . ?
B1 B7 B8 C3 -96.3(8) . . . . ?
B6 B7 B8 C3 -31.5(7) . . . . ?
B2 B7 B8 C3 -134.6(7) . . . . ?
C3 B7 B8 B9 34.1(7) . . . . ?
B1 B7 B8 B9 -62.2(10) . . . . ?
B6 B7 B8 B9 2.6(11) . . . . ?
B2 B7 B8 B9 -100.5(9) . . . . ?
C3 B7 B8 B2 134.6(7) . . . . ?
B1 B7 B8 B2 38.3(7) . . . . ?
B6 B7 B8 B2 103.1(8) . . . . ?
C3 B7 B8 B3 97.0(8) . . . . ?
B1 B7 B8 B3 0.7(10) . . . . ?
B6 B7 B8 B3 65.5(9) . . . . ?
B2 B7 B8 B3 -37.6(7) . . . . ?
B1 B2 B8 C3 2.6(9) . . . . ?
B7 B2 B8 C3 39.6(6) . . . . ?
C1 B2 B8 C3 -58.6(8) . . . . ?
B3 B2 B8 C3 -98.3(8) . . . . ?
B1 B2 B8 B9 67.5(8) . . . . ?
B7 B2 B8 B9 104.5(8) . . . . ?
C1 B2 B8 B9 6.3(9) . . . . ?
B3 B2 B8 B9 -33.4(7) . . . . ?
B1 B2 B8 B7 -37.0(6) . . . . ?
C1 B2 B8 B7 -98.1(7) . . . . ?
B3 B2 B8 B7 -137.9(8) . . . . ?
B1 B2 B8 B3 100.9(7) . . . . ?
B7 B2 B8 B3 137.9(8) . . . . ?
C1 B2 B8 B3 39.7(6) . . . . ?
C1 B3 B8 C3 57.4(9) . . . . ?
B4 B3 B8 C3 -4.4(10) . . . . ?
B9 B3 B8 C3 -42.8(7) . . . . ?
B2 B3 B8 C3 99.9(8) . . . . ?
C1 B3 B8 B9 100.2(8) . . . . ?
B4 B3 B8 B9 38.4(8) . . . . ?
B2 B3 B8 B9 142.7(8) . . . . ?
C1 B3 B8 B7 -4.8(10) . . . . ?
B4 B3 B8 B7 -66.6(10) . . . . ?
B9 B3 B8 B7 -105.0(9) . . . . ?
B2 B3 B8 B7 37.7(7) . . . . ?
C1 B3 B8 B2 -42.5(6) . . . . ?
B4 B3 B8 B2 -104.3(8) . . . . ?
B9 B3 B8 B2 -142.7(8) . . . . ?
B7 B8 B9 C3 -33.3(7) . . . . ?
B2 B8 B9 C3 -97.9(8) . . . . ?
B3 B8 B9 C3 -131.7(8) . . . . ?
C3 B8 B9 B3 131.7(8) . . . . ?
B7 B8 B9 B3 98.4(9) . . . . ?
B2 B8 B9 B3 33.8(7) . . . . ?
C3 B8 B9 B4 93.0(8) . . . . ?
B7 B8 B9 B4 59.7(10) . . . . ?
B2 B8 B9 B4 -4.9(10) . . . . ?
B3 B8 B9 B4 -38.7(7) . . . . ?
C3 B8 B9 B10 29.4(7) . . . . ?
B7 B8 B9 B10 -3.9(11) . . . . ?
B2 B8 B9 B10 -68.5(9) . . . . ?
B3 B8 B9 B10 -102.3(8) . . . . ?
C1 B3 B9 B8 -96.7(7) . . . . ?
B4 B3 B9 B8 -136.8(8) . . . . ?
B2 B3 B9 B8 -32.8(8) . . . . ?
C1 B3 B9 C3 -55.8(9) . . . . ?
B4 B3 B9 C3 -95.9(8) . . . . ?
B2 B3 B9 C3 8.1(11) . . . . ?
B8 B3 B9 C3 40.9(7) . . . . ?
C1 B3 B9 B4 40.1(6) . . . . ?
B2 B3 B9 B4 104.0(8) . . . . ?
B8 B3 B9 B4 136.8(8) . . . . ?
C1 B3 B9 B10 2.8(8) . . . . ?
B4 B3 B9 B10 -37.3(6) . . . . ?
B2 B3 B9 B10 66.7(9) . . . . ?
B8 B3 B9 B10 99.5(7) . . . . ?
C1 B4 B9 B8 1.2(10) . . . . ?
B3 B4 B9 B8 40.6(7) . . . . ?
B5 B4 B9 B8 -58.9(10) . . . . ?
B10 B4 B9 B8 -97.8(7) . . . . ?
C1 B4 B9 C3 61.0(9) . . . . ?
B3 B4 B9 C3 100.4(7) . . . . ?
B5 B4 B9 C3 1.0(10) . . . . ?
B10 B4 B9 C3 -38.0(6) . . . . ?
C1 B4 B9 B3 -39.4(6) . . . . ?
B5 B4 B9 B3 -99.4(8) . . . . ?
B10 B4 B9 B3 -138.4(7) . . . . ?
C1 B4 B9 B10 99.0(7) . . . . ?
B3 B4 B9 B10 138.4(7) . . . . ?
B5 B4 B9 B10 39.0(7) . . . . ?
B7 B6 B10 C3 32.1(6) . . . . ?
B1 B6 B10 C3 95.3(8) . . . . ?
B5 B6 B10 C3 133.0(7) . . . . ?
C3 B6 B10 B4 -93.7(8) . . . . ?
B7 B6 B10 B4 -61.6(10) . . . . ?
B1 B6 B10 B4 1.6(11) . . . . ?
B5 B6 B10 B4 39.3(8) . . . . ?
C3 B6 B10 B5 -133.0(7) . . . . ?
B7 B6 B10 B5 -100.9(8) . . . . ?
B1 B6 B10 B5 -37.7(7) . . . . ?
C3 B6 B10 B9 -34.2(6) . . . . ?
B7 B6 B10 B9 -2.1(9) . . . . ?
B1 B6 B10 B9 61.1(10) . . . . ?
B5 B6 B10 B9 98.8(8) . . . . ?
C1 B4 B10 C3 -60.3(9) . . . . ?
B3 B4 B10 C3 1.2(10) . . . . ?
B9 B4 B10 C3 39.0(7) . . . . ?
B5 B4 B10 C3 -98.3(7) . . . . ?
C1 B4 B10 B6 -1.7(11) . . . . ?
B3 B4 B10 B6 59.9(10) . . . . ?
B9 B4 B10 B6 97.6(8) . . . . ?
B5 B4 B10 B6 -39.7(8) . . . . ?
C1 B4 B10 B5 38.0(7) . . . . ?
B3 B4 B10 B5 99.5(8) . . . . ?
B9 B4 B10 B5 137.3(8) . . . . ?
C1 B4 B10 B9 -99.3(8) . . . . ?
B3 B4 B10 B9 -37.7(7) . . . . ?
B5 B4 B10 B9 -137.3(8) . . . . ?
C1 B5 B10 C3 58.0(8) . . . . ?
B4 B5 B10 C3 96.2(7) . . . . ?
B1 B5 B10 C3 -3.6(8) . . . . ?
B6 B5 B10 C3 -38.9(6) . . . . ?
C1 B5 B10 B6 97.0(7) . . . . ?
B4 B5 B10 B6 135.2(8) . . . . ?
B1 B5 B10 B6 35.4(6) . . . . ?
C1 B5 B10 B4 -38.2(6) . . . . ?
B1 B5 B10 B4 -99.8(7) . . . . ?
B6 B5 B10 B4 -135.2(8) . . . . ?
C1 B5 B10 B9 -2.1(8) . . . . ?
B4 B5 B10 B9 36.1(7) . . . . ?
B1 B5 B10 B9 -63.7(8) . . . . ?
B6 B5 B10 B9 -99.1(7) . . . . ?
B8 B9 B10 C3 -30.0(7) . . . . ?
B3 B9 B10 C3 -96.7(7) . . . . ?
B4 B9 B10 C3 -133.6(7) . . . . ?
B8 B9 B10 B6 3.6(10) . . . . ?
C3 B9 B10 B6 33.6(6) . . . . ?
B3 B9 B10 B6 -63.1(8) . . . . ?
B4 B9 B10 B6 -100.0(8) . . . . ?
B8 B9 B10 B4 103.6(9) . . . . ?
C3 B9 B10 B4 133.6(7) . . . . ?
B3 B9 B10 B4 36.9(6) . . . . ?
B8 B9 B10 B5 66.3(9) . . . . ?
C3 B9 B10 B5 96.3(7) . . . . ?
B3 B9 B10 B5 -0.4(9) . . . . ?
B4 B9 B10 B5 -37.3(7) . . . . ?
B4 B3 C1 C2 -112.4(7) . . . . ?
B9 B3 C1 C2 -153.1(6) . . . . ?
B2 B3 C1 C2 105.9(7) . . . . ?
B8 B3 C1 C2 147.1(7) . . . . ?
B4 B3 C1 B5 36.0(7) . . . . ?
B9 B3 C1 B5 -4.6(9) . . . . ?
B2 B3 C1 B5 -105.6(7) . . . . ?
B8 B3 C1 B5 -64.4(9) . . . . ?
B9 B3 C1 B4 -40.7(6) . . . . ?
B2 B3 C1 B4 -141.7(7) . . . . ?
B8 B3 C1 B4 -100.5(8) . . . . ?
B4 B3 C1 B1 107.8(7) . . . . ?
B9 B3 C1 B1 67.1(8) . . . . ?
B2 B3 C1 B1 -33.9(6) . . . . ?
B8 B3 C1 B1 7.4(9) . . . . ?
B4 B3 C1 B2 141.7(7) . . . . ?
B9 B3 C1 B2 101.0(7) . . . . ?
B8 B3 C1 B2 41.2(6) . . . . ?
B4 B5 C1 C2 112.0(8) . . . . ?
B1 B5 C1 C2 -108.9(8) . . . . ?
B10 B5 C1 C2 151.2(7) . . . . ?
B6 B5 C1 C2 -147.5(7) . . . . ?
B4 B5 C1 B3 -34.9(7) . . . . ?
B1 B5 C1 B3 104.2(7) . . . . ?
B10 B5 C1 B3 4.3(9) . . . . ?
B6 B5 C1 B3 65.6(8) . . . . ?
B1 B5 C1 B4 139.1(8) . . . . ?
B10 B5 C1 B4 39.2(7) . . . . ?
B6 B5 C1 B4 100.5(8) . . . . ?
B4 B5 C1 B1 -139.1(8) . . . . ?
B10 B5 C1 B1 -99.9(7) . . . . ?
B6 B5 C1 B1 -38.6(6) . . . . ?
B4 B5 C1 B2 -105.4(8) . . . . ?
B1 B5 C1 B2 33.7(7) . . . . ?
B10 B5 C1 B2 -66.2(8) . . . . ?
B6 B5 C1 B2 -4.9(10) . . . . ?
B3 B4 C1 C2 104.2(8) . . . . ?
B9 B4 C1 C2 144.2(8) . . . . ?
B5 B4 C1 C2 -111.3(9) . . . . ?
B10 B4 C1 C2 -150.9(8) . . . . ?
B9 B4 C1 B3 40.0(7) . . . . ?
B5 B4 C1 B3 144.5(7) . . . . ?
B10 B4 C1 B3 105.0(8) . . . . ?
B3 B4 C1 B5 -144.5(7) . . . . ?
B9 B4 C1 B5 -104.6(8) . . . . ?
B10 B4 C1 B5 -39.6(7) . . . . ?
B3 B4 C1 B1 -103.6(8) . . . . ?
B9 B4 C1 B1 -63.7(10) . . . . ?
B5 B4 C1 B1 40.9(8) . . . . ?
B10 B4 C1 B1 1.3(11) . . . . ?
B3 B4 C1 B2 -36.9(6) . . . . ?
B9 B4 C1 B2 3.1(9) . . . . ?
B5 B4 C1 B2 107.6(7) . . . . ?
B10 B4 C1 B2 68.1(9) . . . . ?
B7 B1 C1 C2 -145.7(7) . . . . ?
B2 B1 C1 C2 -103.8(8) . . . . ?
B6 B1 C1 C2 152.6(7) . . . . ?
B5 B1 C1 C2 111.7(9) . . . . ?
B7 B1 C1 B3 -7.1(9) . . . . ?
B2 B1 C1 B3 34.8(7) . . . . ?
B6 B1 C1 B3 -68.9(9) . . . . ?
B5 B1 C1 B3 -109.7(8) . . . . ?
B7 B1 C1 B5 102.5(8) . . . . ?
B2 B1 C1 B5 144.5(8) . . . . ?
B6 B1 C1 B5 40.8(7) . . . . ?
B7 B1 C1 B4 61.4(9) . . . . ?
B2 B1 C1 B4 103.3(9) . . . . ?
B6 B1 C1 B4 -0.3(10) . . . . ?
B5 B1 C1 B4 -41.1(8) . . . . ?
B7 B1 C1 B2 -41.9(6) . . . . ?
B6 B1 C1 B2 -103.7(8) . . . . ?
B5 B1 C1 B2 -144.5(8) . . . . ?
B1 B2 C1 C2 109.3(7) . . . . ?
B7 B2 C1 C2 149.7(7) . . . . ?
B8 B2 C1 C2 -149.3(7) . . . . ?
B3 B2 C1 C2 -106.9(7) . . . . ?
B1 B2 C1 B3 -143.8(7) . . . . ?
B7 B2 C1 B3 -103.4(7) . . . . ?
B8 B2 C1 B3 -42.4(6) . . . . ?
B1 B2 C1 B5 -35.2(7) . . . . ?
B7 B2 C1 B5 5.1(9) . . . . ?
B8 B2 C1 B5 66.2(8) . . . . ?
B3 B2 C1 B5 108.5(8) . . . . ?
B1 B2 C1 B4 -107.3(7) . . . . ?
B7 B2 C1 B4 -66.9(8) . . . . ?
B8 B2 C1 B4 -5.9(8) . . . . ?
B3 B2 C1 B4 36.5(7) . . . . ?
B7 B2 C1 B1 40.3(6) . . . . ?
B8 B2 C1 B1 101.4(7) . . . . ?
B3 B2 C1 B1 143.8(7) . . . . ?
Rh1 O1 C2 O2 -6.7(13) . . . . ?
Rh1 O1 C2 C1 173.1(5) . . . . ?
B3 C1 C2 O2 77.2(10) . . . . ?
B5 C1 C2 O2 -70.2(10) . . . . ?
B4 C1 C2 O2 6.5(12) . . . . ?
B1 C1 C2 O2 -145.0(8) . . . . ?
B2 C1 C2 O2 147.2(8) . . . . ?
B3 C1 C2 O1 -102.6(8) . . . . ?
B5 C1 C2 O1 110.0(8) . . . . ?
B4 C1 C2 O1 -173.3(8) . . . . ?
B1 C1 C2 O1 35.2(10) . . . . ?
B2 C1 C2 O1 -32.6(9) . . . . ?
B9 B8 C3 C4 108.0(8) . . . . ?
B7 B8 C3 C4 -108.3(7) . . . . ?
B2 B8 C3 C4 -148.1(6) . . . . ?
B3 B8 C3 C4 149.5(7) . . . . ?
B9 B8 C3 B6 -109.3(8) . . . . ?
B7 B8 C3 B6 34.4(7) . . . . ?
B2 B8 C3 B6 -5.5(9) . . . . ?
B3 B8 C3 B6 -67.9(9) . . . . ?
B9 B8 C3 B10 -35.6(8) . . . . ?
B7 B8 C3 B10 108.1(8) . . . . ?
B2 B8 C3 B10 68.2(9) . . . . ?
B3 B8 C3 B10 5.8(11) . . . . ?
B9 B8 C3 B7 -143.7(8) . . . . ?
B2 B8 C3 B7 -39.9(6) . . . . ?
B3 B8 C3 B7 -102.2(8) . . . . ?
B7 B8 C3 B9 143.7(8) . . . . ?
B2 B8 C3 B9 103.8(8) . . . . ?
B3 B8 C3 B9 41.4(7) . . . . ?
B7 B6 C3 C4 108.2(8) . . . . ?
B1 B6 C3 C4 148.8(7) . . . . ?
B10 B6 C3 C4 -107.3(8) . . . . ?
B5 B6 C3 C4 -148.2(7) . . . . ?
B7 B6 C3 B8 -34.7(7) . . . . ?
B1 B6 C3 B8 5.9(9) . . . . ?
B10 B6 C3 B8 109.7(8) . . . . ?
B5 B6 C3 B8 68.9(9) . . . . ?
B7 B6 C3 B10 -144.5(7) . . . . ?
B1 B6 C3 B10 -103.8(7) . . . . ?
B5 B6 C3 B10 -40.8(6) . . . . ?
B1 B6 C3 B7 40.6(6) . . . . ?
B10 B6 C3 B7 144.5(7) . . . . ?
B5 B6 C3 B7 103.7(7) . . . . ?
B7 B6 C3 B9 -103.3(8) . . . . ?
B1 B6 C3 B9 -62.7(9) . . . . ?
B10 B6 C3 B9 41.2(8) . . . . ?
B5 B6 C3 B9 0.4(10) . . . . ?
B6 B10 C3 C4 109.2(7) . . . . ?
B4 B10 C3 C4 -148.9(7) . . . . ?
B5 B10 C3 C4 149.9(7) . . . . ?
B9 B10 C3 C4 -110.5(8) . . . . ?
B6 B10 C3 B8 -106.5(8) . . . . ?
B4 B10 C3 B8 -4.6(10) . . . . ?
B5 B10 C3 B8 -65.7(9) . . . . ?
B9 B10 C3 B8 33.8(8) . . . . ?
B4 B10 C3 B6 101.9(7) . . . . ?
B5 B10 C3 B6 40.7(6) . . . . ?
B9 B10 C3 B6 140.3(7) . . . . ?
B6 B10 C3 B7 -35.0(6) . . . . ?
B4 B10 C3 B7 66.9(8) . . . . ?
B5 B10 C3 B7 5.7(9) . . . . ?
B9 B10 C3 B7 105.3(8) . . . . ?
B6 B10 C3 B9 -140.3(7) . . . . ?
B4 B10 C3 B9 -38.4(7) . . . . ?
B5 B10 C3 B9 -99.6(7) . . . . ?
B1 B7 C3 C4 -148.9(7) . . . . ?
B6 B7 C3 C4 -107.2(8) . . . . ?
B8 B7 C3 C4 108.4(9) . . . . ?
B2 B7 C3 C4 148.3(8) . . . . ?
B1 B7 C3 B8 102.7(7) . . . . ?
B6 B7 C3 B8 144.4(7) . . . . ?
B2 B7 C3 B8 39.9(7) . . . . ?
B1 B7 C3 B6 -41.7(6) . . . . ?
B8 B7 C3 B6 -144.4(7) . . . . ?
B2 B7 C3 B6 -104.5(8) . . . . ?
B1 B7 C3 B10 -5.3(9) . . . . ?
B6 B7 C3 B10 36.3(7) . . . . ?
B8 B7 C3 B10 -108.1(8) . . . . ?
B2 B7 C3 B10 -68.1(9) . . . . ?
B1 B7 C3 B9 68.4(9) . . . . ?
B6 B7 C3 B9 110.1(8) . . . . ?
B8 B7 C3 B9 -34.3(8) . . . . ?
B2 B7 C3 B9 5.6(10) . . . . ?
B8 B9 C3 C4 -107.5(10) . . . . ?
B3 B9 C3 C4 -151.4(8) . . . . ?
B4 B9 C3 C4 147.3(8) . . . . ?
B10 B9 C3 C4 107.2(9) . . . . ?
B3 B9 C3 B8 -43.9(8) . . . . ?
B4 B9 C3 B8 -105.2(9) . . . . ?
B10 B9 C3 B8 -145.3(8) . . . . ?
B8 B9 C3 B6 104.3(9) . . . . ?
B3 B9 C3 B6 60.4(10) . . . . ?
B4 B9 C3 B6 -0.9(10) . . . . ?
B10 B9 C3 B6 -41.0(8) . . . . ?
B8 B9 C3 B10 145.3(8) . . . . ?
B3 B9 C3 B10 101.4(9) . . . . ?
B4 B9 C3 B10 40.1(7) . . . . ?
B8 B9 C3 B7 35.0(9) . . . . ?
B3 B9 C3 B7 -8.8(11) . . . . ?
B4 B9 C3 B7 -70.1(10) . . . . ?
B10 B9 C3 B7 -110.3(8) . . . . ?
Rh2 O3 C4 O4 -8.5(16) . . . . ?
Rh2 O3 C4 C3 174.9(5) . . . . ?
B8 C3 C4 O4 -72.6(12) . . . . ?
B6 C3 C4 O4 145.4(10) . . . . ?
B10 C3 C4 O4 71.6(12) . . . . ?
B7 C3 C4 O4 -144.3(10) . . . . ?
B9 C3 C4 O4 -3.1(14) . . . . ?
B8 C3 C4 O3 104.4(9) . . . . ?
B6 C3 C4 O3 -37.5(11) . . . . ?
B10 C3 C4 O3 -111.3(9) . . . . ?
B7 C3 C4 O3 32.8(12) . . . . ?
B9 C3 C4 O3 173.9(8) . . . . ?
C9 N1 C5 C6 0.5(12) . . . . ?
Rh1 N1 C5 C6 -170.6(6) . . . . ?
N1 C5 C6 C7 0.2(14) . . . . ?
C5 C6 C7 C8 -0.8(15) . . . . ?
C6 C7 C8 C9 0.7(14) . . . . ?
C7 C8 C9 N1 0.0(13) . . . . ?
C7 C8 C9 C10 176.7(8) . . . . ?
C5 N1 C9 C8 -0.6(11) . . . . ?
Rh1 N1 C9 C8 171.6(6) . . . . ?
C5 N1 C9 C10 -177.6(7) . . . . ?
Rh1 N1 C9 C10 -5.4(8) . . . . ?
C11 N2 C10 C9 -173.6(6) . . . . ?
Rh1 N2 C10 C9 3.3(9) . . . . ?
C8 C9 C10 N2 -175.5(8) . . . . ?
N1 C9 C10 N2 1.4(11) . . . . ?
C10 N2 C11 C12 -108.7(8) . . . . ?
Rh1 N2 C11 C12 74.9(8) . . . . ?
C10 N2 C11 C16 68.5(9) . . . . ?
Rh1 N2 C11 C16 -107.9(7) . . . . ?
C16 C11 C12 C13 3.5(12) . . . . ?
N2 C11 C12 C13 -179.5(7) . . . . ?
C16 C11 C12 C23 179.5(9) . . . . ?
N2 C11 C12 C23 -3.4(12) . . . . ?
C11 C12 C13 C14 -1.8(12) . . . . ?
C23 C12 C13 C14 -178.0(9) . . . . ?
C11 C12 C13 C24 -177.7(9) . . . . ?
C23 C12 C13 C24 6.1(13) . . . . ?
C12 C13 C14 C15 0.8(13) . . . . ?
C24 C13 C14 C15 176.6(9) . . . . ?
C12 C13 C14 N3 -174.3(8) . . . . ?
C24 C13 C14 N3 1.4(13) . . . . ?
C17 N3 C14 C15 -66.8(12) . . . . ?
Rh2 N3 C14 C15 107.6(9) 3 . . . ?
C17 N3 C14 C13 108.4(11) . . . . ?
Rh2 N3 C14 C13 -77.3(9) 3 . . . ?
C13 C14 C15 C16 -1.3(14) . . . . ?
N3 C14 C15 C16 173.6(8) . . . . ?
C13 C14 C15 C25 -179.4(10) . . . . ?
N3 C14 C15 C25 -4.5(14) . . . . ?
C12 C11 C16 C15 -3.9(12) . . . . ?
N2 C11 C16 C15 179.0(7) . . . . ?
C12 C11 C16 C26 173.4(8) . . . . ?
N2 C11 C16 C26 -3.6(11) . . . . ?
C14 C15 C16 C11 2.8(13) . . . . ?
C25 C15 C16 C11 -179.1(9) . . . . ?
C14 C15 C16 C26 -174.6(8) . . . . ?
C25 C15 C16 C26 3.5(13) . . . . ?
C14 N3 C17 C18 168.3(8) . . . . ?
Rh2 N3 C17 C18 -6.9(13) 3 . . . ?
C22 N4 C18 C19 2.4(16) . . . . ?
Rh2 N4 C18 C19 -164.4(9) 3 . . . ?
C22 N4 C18 C17 178.0(9) . . . . ?
Rh2 N4 C18 C17 11.2(11) 3 . . . ?
N3 C17 C18 N4 -2.8(15) . . . . ?
N3 C17 C18 C19 172.9(11) . . . . ?
N4 C18 C19 C20 -4.4(18) . . . . ?
C17 C18 C19 C20 -179.7(11) . . . . ?
C18 C19 C20 C21 5.3(19) . . . . ?
C19 C20 C21 C22 -4(2) . . . . ?
C18 N4 C22 C21 -1.2(14) . . . . ?
Rh2 N4 C22 C21 164.2(7) 3 . . . ?
C20 C21 C22 N4 2.4(18) . . . . ?
C31 C27 C28 C29 2.8(11) . . . . ?
C32 C27 C28 C29 179.3(9) . . . . ?
Rh1 C27 C28 C29 64.0(7) . . . . ?
C31 C27 C28 C33 174.3(11) . . . . ?
C32 C27 C28 C33 -9.1(16) . . . . ?
Rh1 C27 C28 C33 -124.4(12) . . . . ?
C31 C27 C28 Rh1 -61.3(8) . . . . ?
C32 C27 C28 Rh1 115.3(9) . . . . ?
C27 C28 C29 C30 -3.2(11) . . . . ?
C33 C28 C29 C30 -174.6(11) . . . . ?
Rh1 C28 C29 C30 61.0(7) . . . . ?
C27 C28 C29 C34 -178.3(11) . . . . ?
C33 C28 C29 C34 10.3(17) . . . . ?
Rh1 C28 C29 C34 -114.0(11) . . . . ?
C27 C28 C29 Rh1 -64.2(7) . . . . ?
C33 C28 C29 Rh1 124.4(12) . . . . ?
C28 C29 C30 C31 2.4(11) . . . . ?
C34 C29 C30 C31 176.7(13) . . . . ?
Rh1 C29 C30 C31 62.4(6) . . . . ?
C28 C29 C30 C35 178.4(10) . . . . ?
C34 C29 C30 C35 -7(2) . . . . ?
Rh1 C29 C30 C35 -121.6(11) . . . . ?
C28 C29 C30 Rh1 -60.0(7) . . . . ?
C34 C29 C30 Rh1 114.2(14) . . . . ?
C28 C27 C31 C30 -1.3(12) . . . . ?
C32 C27 C31 C30 -177.3(10) . . . . ?
Rh1 C27 C31 C30 -60.8(7) . . . . ?
C28 C27 C31 C36 -172.7(11) . . . . ?
C32 C27 C31 C36 11.3(19) . . . . ?
Rh1 C27 C31 C36 127.8(12) . . . . ?
C28 C27 C31 Rh1 59.5(7) . . . . ?
C32 C27 C31 Rh1 -116.5(11) . . . . ?
C29 C30 C31 C27 -0.7(12) . . . . ?
C35 C30 C31 C27 -176.7(10) . . . . ?
Rh1 C30 C31 C27 62.0(8) . . . . ?
C29 C30 C31 C36 171.2(10) . . . . ?
C35 C30 C31 C36 -4.8(16) . . . . ?
Rh1 C30 C31 C36 -126.1(10) . . . . ?
C29 C30 C31 Rh1 -62.7(7) . . . . ?
C35 C30 C31 Rh1 121.3(10) . . . . ?
C41 C37 C38 C39 0.0(13) . . . . ?
C42 C37 C38 C39 -176.0(11) . . . . ?
Rh2 C37 C38 C39 61.0(9) . . . . ?
C41 C37 C38 C43 174.7(11) . . . . ?
C42 C37 C38 C43 -1.3(19) . . . . ?
Rh2 C37 C38 C43 -124.3(12) . . . . ?
C41 C37 C38 Rh2 -61.0(7) . . . . ?
C42 C37 C38 Rh2 123.0(11) . . . . ?
C37 C38 C39 C40 -0.2(14) . . . . ?
C43 C38 C39 C40 -175.1(11) . . . . ?
Rh2 C38 C39 C40 60.7(8) . . . . ?
C37 C38 C39 C44 -179.4(14) . . . . ?
C43 C38 C39 C44 6(2) . . . . ?
Rh2 C38 C39 C44 -118.5(16) . . . . ?
C37 C38 C39 Rh2 -60.9(8) . . . . ?
C43 C38 C39 Rh2 124.2(12) . . . . ?
C38 C39 C40 C41 0.4(14) . . . . ?
C44 C39 C40 C41 179.5(15) . . . . ?
Rh2 C39 C40 C41 61.2(9) . . . . ?
C38 C39 C40 C45 173.5(12) . . . . ?
C44 C39 C40 C45 -7(2) . . . . ?
Rh2 C39 C40 C45 -125.6(13) . . . . ?
C38 C39 C40 Rh2 -60.9(8) . . . . ?
C44 C39 C40 Rh2 118.3(16) . . . . ?
C39 C40 C41 C46 175.6(12) . . . . ?
C45 C40 C41 C46 3(2) . . . . ?
Rh2 C40 C41 C46 -123.5(13) . . . . ?
C39 C40 C41 C37 -0.4(14) . . . . ?
C45 C40 C41 C37 -172.8(13) . . . . ?
Rh2 C40 C41 C37 60.5(7) . . . . ?
C39 C40 C41 Rh2 -60.9(9) . . . . ?
C45 C40 C41 Rh2 126.6(14) . . . . ?
C38 C37 C41 C40 0.2(13) . . . . ?
C42 C37 C41 C40 176.4(11) . . . . ?
Rh2 C37 C41 C40 -61.7(8) . . . . ?
C38 C37 C41 C46 -175.6(12) . . . . ?
C42 C37 C41 C46 0.6(18) . . . . ?
Rh2 C37 C41 C46 122.5(13) . . . . ?
C38 C37 C41 Rh2 62.0(8) . . . . ?
C42 C37 C41 Rh2 -121.9(10) . . . . ?
O5 S1 C47 F2 -173.8(13) . . . . ?
O7 S1 C47 F2 58.8(15) . . . . ?
O6 S1 C47 F2 -62.3(16) . . . . ?
O5 S1 C47 F3 -68.5(18) . . . . ?
O7 S1 C47 F3 164.0(16) . . . . ?
O6 S1 C47 F3 42.9(19) . . . . ?
O5 S1 C47 F1 70.0(16) . . . . ?
O7 S1 C47 F1 -57.5(15) . . . . ?
O6 S1 C47 F1 -178.6(14) . . . . ?
O10 S2 C48 F6 -71.4(17) . . . . ?
O8 S2 C48 F6 61.6(18) . . . . ?
O9 S2 C48 F6 174.3(16) . . . . ?
O10 S2 C48 F4 55.1(17) . . . . ?
O8 S2 C48 F4 -172.0(15) . . . . ?
O9 S2 C48 F4 -59.3(18) . . . . ?
O10 S2 C48 F5 177.3(14) . . . . ?
O8 S2 C48 F5 -49.7(16) . . . . ?
O9 S2 C48 F5 63.0(15) . . . . ?

_refine_diff_density_max         2.532
_refine_diff_density_min         -1.352
_refine_diff_density_rms         0.143

_shelxl_version_number           2013-2

_database_code_depnum_ccdc_archive 'CCDC 1022881'
#######################################################################
#
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#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
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#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_5b

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        5b
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C92 H112 B20 N8 O8 Rh4, 4(C F3 S O3), 2(C H4 O)'
_chemical_formula_sum            'C100 H128 B20 F12 N8 O24 Rh4 S4'
_chemical_formula_weight         2810.18

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

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

_cell_length_a                   11.849(3)
_cell_length_b                   16.951(4)
_cell_length_c                   17.367(4)
_cell_angle_alpha                74.651(3)
_cell_angle_beta                 79.539(3)
_cell_angle_gamma                88.193(3)
_cell_volume                     3307.3(12)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_F_000             1428
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.635
_shelx_estimated_absorpt_T_min   0.911
_shelx_estimated_absorpt_T_max   0.975
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21411
_diffrn_reflns_av_unetI/netI     0.1255
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.236
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             12844
_reflns_number_gt                5920
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1819P)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         12844
_refine_ls_number_parameters     707
_refine_ls_number_restraints     173
_refine_ls_R_factor_all          0.1576
_refine_ls_R_factor_gt           0.0968
_refine_ls_wR_factor_ref         0.3098
_refine_ls_wR_factor_gt          0.2715
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_restrained_S_all      0.978
_refine_ls_shift/su_max          0.090
_refine_ls_shift/su_mean         0.002

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 0.82729(6) 0.69938(5) 0.79910(4) 0.0509(3) Uani 1 1 d . . . . .
Rh2 Rh 0.88394(6) 0.82191(5) 1.25032(5) 0.0558(3) Uani 1 1 d . . . . .
N1 N 0.6939(6) 0.6362(5) 0.7713(4) 0.0491(18) Uani 1 1 d . . . . .
N2 N 0.7082(8) 0.6630(7) 0.9113(5) 0.078(3) Uani 1 1 d . . . . .
N4 N 0.7719(6) 0.7888(5) 1.3607(5) 0.0527(19) Uani 1 1 d . . . . .
O1 O 0.7074(5) 0.7938(4) 0.7840(5) 0.0613(18) Uani 1 1 d . . . . .
O2 O 0.7412(8) 0.8290(6) 0.6528(5) 0.096(3) Uani 1 1 d . . . . .
O3 O 0.2349(5) 1.0815(5) 0.7703(4) 0.072(2) Uani 1 1 d . U . . .
O4 O 0.1716(7) 1.0180(6) 0.6838(8) 0.120(4) Uani 1 1 d . U . . .
B1 B 0.4695(13) 0.8488(11) 0.6961(15) 0.112(7) Uani 1 1 d . . . . .
H1 H 0.4744 0.7895 0.6788 0.135 Uiso 1 1 calc R U . . .
B2 B 0.5339(16) 0.9312(14) 0.6287(11) 0.118(7) Uani 1 1 d . . . . .
H2 H 0.5804 0.9311 0.5665 0.142 Uiso 1 1 calc R U . . .
B3 B 0.5832(17) 0.9891(13) 0.6882(16) 0.134(7) Uani 1 1 d . U . . .
H3 H 0.6633 1.0278 0.6658 0.161 Uiso 1 1 calc R U . . .
B4 B 0.5399(17) 0.9294(16) 0.7957(14) 0.139(7) Uani 1 1 d . U . . .
H4 H 0.5870 0.9238 0.8472 0.167 Uiso 1 1 calc R U . . .
B5 B 0.4668(14) 0.8452(12) 0.7867(13) 0.116(6) Uani 1 1 d . U . . .
H5 H 0.4639 0.7835 0.8310 0.139 Uiso 1 1 calc R U . . .
B6 B 0.3528(15) 0.8812(11) 0.7488(19) 0.151(10) Uani 1 1 d . U . . .
H6 H 0.2692 0.8464 0.7685 0.181 Uiso 1 1 calc R U . . .
B7 B 0.3940(19) 0.9255(13) 0.6567(15) 0.132(7) Uani 1 1 d . U . . .
H7 H 0.3396 0.9195 0.6121 0.159 Uiso 1 1 calc R U . . .
B8 B 0.4576(15) 1.0118(12) 0.6487(14) 0.124(6) Uani 1 1 d . U . . .
H8 H 0.4467 1.0659 0.5973 0.149 Uiso 1 1 calc R U . . .
B9 B 0.4731(13) 1.0215(11) 0.7442(14) 0.114(7) Uani 1 1 d . U . . .
H9 H 0.4813 1.0821 0.7571 0.137 Uiso 1 1 calc R U . . .
B10 B 0.400(2) 0.9394(19) 0.8086(16) 0.168(10) Uani 1 1 d . U . . .
H10 H 0.3531 0.9448 0.8690 0.202 Uiso 1 1 calc R U . . .
C1 C 0.5781(9) 0.8845(7) 0.7197(7) 0.067(3) Uani 1 1 d . . . . .
C2 C 0.3564(8) 0.9834(7) 0.7284(7) 0.074(3) Uani 1 1 d . . . . .
C3 C 0.6911(11) 0.8350(8) 0.7187(8) 0.080(3) Uani 1 1 d . . . . .
C4 C 0.2289(13) 1.0252(8) 0.7272(8) 0.089(4) Uani 1 1 d . . . . .
C5 C 0.6855(8) 0.6218(6) 0.6988(6) 0.061(3) Uani 1 1 d . . . . .
H5A H 0.7457 0.6395 0.6535 0.073 Uiso 1 1 calc R U . . .
C6 C 0.5958(10) 0.5838(8) 0.6911(7) 0.084(4) Uani 1 1 d . . . . .
H6A H 0.5917 0.5766 0.6392 0.100 Uiso 1 1 calc R U . . .
C7 C 0.5087(10) 0.5544(8) 0.7530(9) 0.087(4) Uani 1 1 d . . . . .
H7A H 0.4462 0.5246 0.7465 0.105 Uiso 1 1 calc R U . . .
C8 C 0.5148(10) 0.5696(8) 0.8259(8) 0.084(4) Uani 1 1 d . . . . .
H8A H 0.4549 0.5515 0.8713 0.101 Uiso 1 1 calc R U . . .
C9 C 0.6080(7) 0.6111(6) 0.8325(6) 0.050(2) Uani 1 1 d . . . . .
C10 C 0.6212(9) 0.6277(8) 0.9097(7) 0.073(3) Uani 1 1 d . . . . .
H10A H 0.5634 0.6114 0.9567 0.088 Uiso 1 1 calc R U . . .
N3 N 0.7466(8) 0.7765(7) 1.2145(6) 0.043(3) Uani 0.740(15) 1 d D . P A 1
C11 C 0.7243(10) 0.6435(8) 0.9985(8) 0.052(4) Uani 0.740(15) 1 d . U P A 1
C12 C 0.7233(13) 0.7160(10) 1.0249(11) 0.046(4) Uani 0.740(15) 1 d . U P A 1
C13 C 0.7132(18) 0.7966(11) 0.9692(11) 0.044(5) Uani 0.740(15) 1 d . U P A 1
H13 H 0.7053 0.8023 0.9145 0.052 Uiso 0.740(15) 1 calc R U P A 1
C14 C 0.715(2) 0.860(2) 0.9977(14) 0.041(5) Uani 0.740(15) 1 d . U P A 1
H14 H 0.7115 0.9137 0.9633 0.049 Uiso 0.740(15) 1 calc R U P A 1
C15 C 0.7235(13) 0.8489(11) 1.0823(11) 0.057(4) Uani 0.740(15) 1 d . U P A 1
H15 H 0.7184 0.8957 1.1030 0.068 Uiso 0.740(15) 1 calc R U P A 1
C16 C 0.7378(12) 0.7768(9) 1.1319(8) 0.047(3) Uani 0.740(15) 1 d . U P A 1
C17 C 0.735(4) 0.7148(13) 1.1066(10) 0.047(4) Uani 0.740(15) 1 d . U P A 1
C18 C 0.7492(12) 0.6266(10) 1.1601(10) 0.066(5) Uani 0.740(15) 1 d . U P A 1
H18 H 0.7553 0.6195 1.2153 0.080 Uiso 0.740(15) 1 calc R U P A 1
C19 C 0.754(2) 0.5602(16) 1.1309(10) 0.043(5) Uani 0.740(15) 1 d . U P A 1
H19 H 0.7673 0.5074 1.1635 0.052 Uiso 0.740(15) 1 calc R U P A 1
C20 C 0.7372(18) 0.5715(14) 1.0519(13) 0.062(5) Uani 0.740(15) 1 d . U P A 1
H20 H 0.7349 0.5237 1.0334 0.075 Uiso 0.740(15) 1 calc R U P A 1
C21 C 0.6663(13) 0.7472(13) 1.2747(9) 0.067(6) Uani 0.740(15) 1 d D . P A 1
N3' N 0.752(2) 0.724(2) 1.2463(17) 0.034(7) Uani 0.260(15) 1 d D U P A 2
C11' C 0.721(3) 0.732(2) 0.968(2) 0.038(9) Uani 0.260(15) 1 d . U P A 2
C12' C 0.738(3) 0.688(2) 1.043(2) 0.018(9) Uani 0.260(15) 1 d . U P A 2
C13' C 0.741(6) 0.592(4) 1.075(5) 0.062(5) Uani 0.260(15) 1 d . . P A 2
H13' H 0.7329 0.5603 1.0383 0.075 Uiso 0.260(15) 1 calc R U P A 2
C14' C 0.755(8) 0.549(6) 1.156(4) 0.043(5) Uani 0.260(15) 1 d . . P A 2
H14' H 0.7643 0.4919 1.1731 0.052 Uiso 0.260(15) 1 calc R U P A 2
C15' C 0.753(3) 0.6025(15) 1.208(2) 0.036(8) Uani 0.260(15) 1 d D U P A 2
H15' H 0.7624 0.5792 1.2626 0.043 Uiso 0.260(15) 1 calc R U P A 2
C16' C 0.739(3) 0.6864(14) 1.1822(18) 0.038(8) Uani 0.260(15) 1 d D U P A 2
C17' C 0.745(13) 0.725(3) 1.102(2) 0.047(4) Uani 0.260(15) 1 d D . P A 2
C18' C 0.724(5) 0.806(2) 1.096(3) 0.062(17) Uani 0.260(15) 1 d D U P A 2
H18' H 0.7225 0.8253 1.1430 0.074 Uiso 0.260(15) 1 calc R U P A 2
C19' C 0.705(7) 0.865(7) 1.017(5) 0.041(5) Uani 0.260(15) 1 d . . P A 2
H19' H 0.6901 0.9215 1.0103 0.049 Uiso 0.260(15) 1 calc R U P A 2
C20' C 0.712(5) 0.823(3) 0.950(4) 0.044(15) Uani 0.260(15) 1 d . U P A 2
H20' H 0.7113 0.8549 0.8962 0.053 Uiso 0.260(15) 1 calc R U P A 2
C21' C 0.657(3) 0.711(4) 1.295(2) 0.14(4) Uani 0.260(15) 1 d D . P A 2
C22 C 0.6761(9) 0.7455(7) 1.3610(7) 0.076(3) Uani 1 1 d D . . . .
C23 C 0.5903(11) 0.7221(9) 1.4271(10) 0.099(4) Uani 1 1 d . . . . .
H23 H 0.5239 0.6926 1.4262 0.118 Uiso 1 1 calc R U . . .
C24 C 0.6070(15) 0.7441(11) 1.4955(10) 0.122(7) Uani 1 1 d . . . . .
H24 H 0.5485 0.7297 1.5424 0.147 Uiso 1 1 calc R U . . .
C25 C 0.6974(14) 0.7833(11) 1.5000(8) 0.104(5) Uani 1 1 d . . . . .
H25 H 0.7055 0.7984 1.5476 0.125 Uiso 1 1 calc R U . . .
C26 C 0.7812(9) 0.8016(7) 1.4302(6) 0.070(3) Uani 1 1 d . . . . .
H26 H 0.8512 0.8254 1.4333 0.084 Uiso 1 1 calc R U . . .
C27 C 0.9716(7) 0.6302(5) 0.7604(6) 0.055(3) Uani 1 1 d . . . . .
C28 C 0.9693(6) 0.7111(5) 0.7015(5) 0.0402(19) Uani 1 1 d . . . . .
C29 C 0.9867(7) 0.7665(5) 0.7429(6) 0.050(2) Uani 1 1 d D . . . .
C30 C 0.9870(7) 0.7279(6) 0.8270(6) 0.055(2) Uani 1 1 d . . . . .
C31 C 0.9827(7) 0.6432(7) 0.8368(6) 0.068(3) Uani 1 1 d . . . . .
C32 C 0.9731(10) 0.5469(6) 0.7455(7) 0.075(3) Uani 1 1 d . . . . .
H32A H 1.0526 0.5317 0.7292 0.112 Uiso 1 1 calc R U . . .
H32B H 0.9298 0.5477 0.7023 0.112 Uiso 1 1 calc R U . . .
H32C H 0.9377 0.5069 0.7954 0.112 Uiso 1 1 calc R U . . .
C33 C 0.9727(9) 0.7233(7) 0.6143(6) 0.069(3) Uani 1 1 d . . . . .
H33A H 0.9222 0.7683 0.5949 0.103 Uiso 1 1 calc R U . . .
H33B H 0.9466 0.6731 0.6046 0.103 Uiso 1 1 calc R U . . .
H33C H 1.0515 0.7368 0.5851 0.103 Uiso 1 1 calc R U . . .
C34 C 0.9913(9) 0.8624(5) 0.7056(8) 0.081(4) Uani 1 1 d D . . . .
H34A H 0.9606 0.8758 0.6550 0.121 Uiso 1 1 calc R U . . .
H34B H 1.0710 0.8822 0.6944 0.121 Uiso 1 1 calc R U . . .
H34C H 0.9451 0.8887 0.7443 0.121 Uiso 1 1 calc R U . . .
C35 C 1.0135(10) 0.7652(10) 0.8909(8) 0.098(5) Uani 1 1 d . . . . .
H35A H 0.9763 0.7325 0.9445 0.147 Uiso 1 1 calc R U . . .
H35B H 0.9847 0.8211 0.8815 0.147 Uiso 1 1 calc R U . . .
H35C H 1.0967 0.7663 0.8884 0.147 Uiso 1 1 calc R U . . .
C36 C 0.9900(10) 0.5759(9) 0.9114(7) 0.100(5) Uani 1 1 d . . . . .
H36A H 1.0603 0.5830 0.9312 0.149 Uiso 1 1 calc R U . . .
H36B H 0.9912 0.5231 0.8983 0.149 Uiso 1 1 calc R U . . .
H36C H 0.9232 0.5775 0.9534 0.149 Uiso 1 1 calc R U . . .
C37 C 1.0213(8) 0.8251(8) 1.1525(6) 0.068(3) Uani 1 1 d . . . . .
C38 C 1.0394(8) 0.8868(7) 1.1883(8) 0.076(3) Uani 1 1 d . . . . .
C39 C 1.0432(8) 0.8599(6) 1.2706(7) 0.060(3) Uani 1 1 d D . . . .
C40 C 1.0420(7) 0.7735(6) 1.2851(6) 0.053(2) Uani 1 1 d . . . . .
C41 C 1.0283(7) 0.7494(6) 1.2177(7) 0.061(3) Uani 1 1 d . U . . .
C42 C 1.0185(11) 0.8256(12) 1.0691(9) 0.128(6) Uani 1 1 d . U . . .
H42A H 1.0972 0.8266 1.0391 0.192 Uiso 1 1 calc R U . . .
H42B H 0.9784 0.8742 1.0435 0.192 Uiso 1 1 calc R U . . .
H42C H 0.9781 0.7763 1.0683 0.192 Uiso 1 1 calc R U . . .
C43 C 1.0431(12) 0.9789(8) 1.1387(12) 0.141(7) Uani 1 1 d . U . . .
H43A H 0.9649 0.9999 1.1414 0.212 Uiso 1 1 calc R U . . .
H43B H 1.0780 0.9836 1.0820 0.212 Uiso 1 1 calc R U . . .
H43C H 1.0889 1.0108 1.1618 0.212 Uiso 1 1 calc R U . . .
C44 C 1.0750(11) 0.9121(9) 1.3255(10) 0.109(5) Uani 1 1 d D . . . .
H44A H 1.1476 0.8931 1.3430 0.163 Uiso 1 1 calc R U . . .
H44B H 1.0141 0.9061 1.3732 0.163 Uiso 1 1 calc R U . . .
H44C H 1.0832 0.9697 1.2948 0.163 Uiso 1 1 calc R U . . .
C45 C 1.0485(9) 0.7142(7) 1.3705(7) 0.071(3) Uani 1 1 d . . . . .
H45A H 0.9715 0.7054 1.4037 0.107 Uiso 1 1 calc R U . . .
H45B H 1.0987 0.7384 1.3975 0.107 Uiso 1 1 calc R U . . .
H45C H 1.0795 0.6617 1.3636 0.107 Uiso 1 1 calc R U . . .
C46 C 1.0227(10) 0.6644(9) 1.2095(10) 0.112(5) Uani 1 1 d . . . . .
H46A H 1.0974 0.6387 1.2137 0.168 Uiso 1 1 calc R U . . .
H46B H 1.0033 0.6659 1.1567 0.168 Uiso 1 1 calc R U . . .
H46C H 0.9638 0.6328 1.2529 0.168 Uiso 1 1 calc R U . . .
O11 O 0.711(2) 0.1769(13) 0.5055(11) 0.265(11) Uani 1 1 d D . . . .
C49 C 0.725(2) 0.2423(17) 0.5435(15) 0.216(12) Uani 1 1 d D . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 O1 2.102(6) . ?
Rh1 N1 2.129(7) . ?
Rh1 C28 2.133(8) . ?
Rh1 C30 2.137(9) . ?
Rh1 N2 2.142(9) . ?
Rh1 C27 2.151(7) . ?
Rh1 C29 2.167(9) . ?
Rh1 C31 2.173(9) . ?
Rh2 N4 2.075(7) . ?
Rh2 N3 2.080(9) . ?
Rh2 C37 2.119(9) . ?
Rh2 O3 2.126(6) 2_677 ?
Rh2 C39 2.130(9) . ?
Rh2 C38 2.131(11) . ?
Rh2 C40 2.144(8) . ?
Rh2 C41 2.155(8) . ?
Rh2 N3' 2.33(2) . ?
N1 C9 1.320(11) . ?
N1 C5 1.366(11) . ?
N2 C10 1.217(14) . ?
N2 C11 1.508(15) . ?
N2 C11' 1.74(4) . ?
N4 C26 1.304(12) . ?
N4 C22 1.370(13) . ?
O1 C3 1.210(13) . ?
O2 C3 1.217(13) . ?
O3 C4 1.371(15) . ?
O3 Rh2 2.126(6) 2_677 ?
O4 C4 1.132(14) . ?
B1 B5 1.55(3) . ?
B1 C1 1.601(19) . ?
B1 B7 1.62(2) . ?
B1 B2 1.67(3) . ?
B1 B6 1.68(3) . ?
B2 B7 1.64(3) . ?
B2 B8 1.69(2) . ?
B2 C1 1.74(2) . ?
B2 B3 1.78(3) . ?
B3 B9 1.65(3) . ?
B3 C1 1.71(2) . ?
B3 B8 1.74(3) . ?
B3 B4 1.86(3) . ?
B4 B10 1.64(3) . ?
B4 C1 1.68(2) . ?
B4 B5 1.75(3) . ?
B4 B9 1.82(3) . ?
B5 C1 1.62(2) . ?
B5 B6 1.64(3) . ?
B5 B10 1.86(3) . ?
B6 B7 1.57(3) . ?
B6 C2 1.67(2) . ?
B6 B10 1.77(4) . ?
B7 B8 1.63(3) . ?
B7 C2 1.77(2) . ?
B8 C2 1.63(2) . ?
B8 B9 1.75(3) . ?
B9 C2 1.640(19) . ?
B9 B10 1.68(3) . ?
B10 C2 1.56(3) . ?
C1 C3 1.558(15) . ?
C2 C4 1.649(16) . ?
C5 C6 1.305(14) . ?
C6 C7 1.347(16) . ?
C7 C8 1.373(17) . ?
C8 C9 1.365(16) . ?
C9 C10 1.476(15) . ?
N3 C21 1.281(15) . ?
N3 C16 1.456(16) . ?
C11 C20 1.35(3) . ?
C11 C12 1.42(2) . ?
C12 C17 1.44(3) . ?
C12 C13 1.47(3) . ?
C13 C14 1.30(3) . ?
C14 C15 1.45(3) . ?
C15 C16 1.32(3) . ?
C16 C17 1.25(2) . ?
C17 C18 1.56(3) . ?
C18 C19 1.35(3) . ?
C19 C20 1.38(3) . ?
C21 C22 1.516(14) . ?
N3' C21' 1.27(2) . ?
N3' C16' 1.46(3) . ?
C11' C12' 1.37(5) . ?
C11' C20' 1.50(6) . ?
C12' C17' 1.34(7) . ?
C12' C13' 1.58(8) . ?
C13' C14' 1.44(9) . ?
C14' C15' 1.43(9) . ?
C15' C16' 1.390(19) . ?
C16' C17' 1.37(2) . ?
C17' C18' 1.37(2) . ?
C18' C19' 1.53(11) . ?
C19' C20' 1.50(9) . ?
C21' C22 1.48(2) . ?
C22 C23 1.367(16) . ?
C23 C24 1.38(2) . ?
C24 C25 1.30(2) . ?
C25 C26 1.391(17) . ?
C27 C31 1.433(14) . ?
C27 C28 1.481(12) . ?
C27 C32 1.498(12) . ?
C28 C29 1.365(12) . ?
C28 C33 1.467(13) . ?
C29 C30 1.435(13) . ?
C29 C34 1.581(11) . ?
C30 C31 1.402(15) . ?
C30 C35 1.494(13) . ?
C31 C36 1.496(15) . ?
C37 C38 1.389(17) . ?
C37 C42 1.453(16) . ?
C37 C41 1.482(15) . ?
C38 C39 1.389(15) . ?
C38 C43 1.569(17) . ?
C39 C40 1.419(13) . ?
C39 C44 1.559(13) . ?
C40 C41 1.375(14) . ?
C40 C45 1.570(13) . ?
C41 C46 1.489(15) . ?
O11 C49 1.462(17) . ?

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 N1 81.1(3) . . ?
O1 Rh1 C28 115.4(3) . . ?
N1 Rh1 C28 107.0(3) . . ?
O1 Rh1 C30 116.6(3) . . ?
N1 Rh1 C30 162.3(3) . . ?
C28 Rh1 C30 65.8(3) . . ?
O1 Rh1 N2 78.5(3) . . ?
N1 Rh1 N2 75.8(3) . . ?
C28 Rh1 N2 165.9(3) . . ?
C30 Rh1 N2 107.3(4) . . ?
O1 Rh1 C27 155.2(4) . . ?
N1 Rh1 C27 99.2(3) . . ?
C28 Rh1 C27 40.5(3) . . ?
C30 Rh1 C27 64.5(4) . . ?
N2 Rh1 C27 125.9(4) . . ?
O1 Rh1 C29 101.3(3) . . ?
N1 Rh1 C29 141.4(3) . . ?
C28 Rh1 C29 37.0(3) . . ?
C30 Rh1 C29 39.0(4) . . ?
N2 Rh1 C29 142.7(4) . . ?
C27 Rh1 C29 63.1(3) . . ?
O1 Rh1 C31 153.5(4) . . ?
N1 Rh1 C31 124.7(4) . . ?
C28 Rh1 C31 66.4(3) . . ?
C30 Rh1 C31 37.9(4) . . ?
N2 Rh1 C31 100.4(3) . . ?
C27 Rh1 C31 38.7(4) . . ?
C29 Rh1 C31 63.4(4) . . ?
N4 Rh2 N3 80.1(4) . . ?
N4 Rh2 C37 163.8(4) . . ?
N3 Rh2 C37 103.4(4) . . ?
N4 Rh2 O3 80.9(3) . 2_677 ?
N3 Rh2 O3 73.3(4) . 2_677 ?
C37 Rh2 O3 115.3(4) . 2_677 ?
N4 Rh2 C39 108.5(4) . . ?
N3 Rh2 C39 169.6(4) . . ?
C37 Rh2 C39 66.8(4) . . ?
O3 Rh2 C39 113.1(3) 2_677 . ?
N4 Rh2 C38 144.2(5) . . ?
N3 Rh2 C38 134.8(5) . . ?
C37 Rh2 C38 38.2(5) . . ?
O3 Rh2 C38 99.9(4) 2_677 . ?
C39 Rh2 C38 38.1(4) . . ?
N4 Rh2 C40 101.2(3) . . ?
N3 Rh2 C40 135.3(4) . . ?
C37 Rh2 C40 65.1(4) . . ?
O3 Rh2 C40 151.3(4) 2_677 . ?
C39 Rh2 C40 38.8(4) . . ?
C38 Rh2 C40 61.8(4) . . ?
N4 Rh2 C41 123.3(4) . . ?
N3 Rh2 C41 105.1(4) . . ?
C37 Rh2 C41 40.6(4) . . ?
O3 Rh2 C41 155.6(4) 2_677 . ?
C39 Rh2 C41 65.5(4) . . ?
C38 Rh2 C41 63.4(4) . . ?
C40 Rh2 C41 37.3(4) . . ?
N4 Rh2 N3' 70.6(6) . . ?
C37 Rh2 N3' 106.3(7) . . ?
O3 Rh2 N3' 93.0(9) 2_677 . ?
C39 Rh2 N3' 153.6(9) . . ?
C38 Rh2 N3' 144.2(7) . . ?
C40 Rh2 N3' 114.9(9) . . ?
C41 Rh2 N3' 92.4(8) . . ?
C9 N1 C5 117.6(8) . . ?
C9 N1 Rh1 114.0(6) . . ?
C5 N1 Rh1 128.3(6) . . ?
C10 N2 C11 107.6(10) . . ?
C10 N2 C11' 126.8(13) . . ?
C10 N2 Rh1 116.2(8) . . ?
C11 N2 Rh1 132.0(7) . . ?
C11' N2 Rh1 108.4(13) . . ?
C26 N4 C22 115.6(9) . . ?
C26 N4 Rh2 129.2(7) . . ?
C22 N4 Rh2 115.1(7) . . ?
C3 O1 Rh1 123.9(8) . . ?
C4 O3 Rh2 114.2(7) . 2_677 ?
B5 B1 C1 61.8(11) . . ?
B5 B1 B7 109.1(14) . . ?
C1 B1 B7 108.0(13) . . ?
B5 B1 B2 115.9(15) . . ?
C1 B1 B2 64.1(10) . . ?
B7 B1 B2 59.7(14) . . ?
B5 B1 B6 60.9(14) . . ?
C1 B1 B6 106.4(15) . . ?
B7 B1 B6 56.8(12) . . ?
B2 B1 B6 107.0(13) . . ?
B7 B2 B1 58.8(12) . . ?
B7 B2 B8 58.5(11) . . ?
B1 B2 B8 105.4(13) . . ?
B7 B2 C1 101.2(14) . . ?
B1 B2 C1 56.1(10) . . ?
B8 B2 C1 103.5(12) . . ?
B7 B2 B3 105.3(13) . . ?
B1 B2 B3 104.7(14) . . ?
B8 B2 B3 60.1(12) . . ?
C1 B2 B3 58.2(10) . . ?
B9 B3 C1 106.6(15) . . ?
B9 B3 B8 62.1(11) . . ?
C1 B3 B8 102.6(14) . . ?
B9 B3 B2 110.2(14) . . ?
C1 B3 B2 59.6(11) . . ?
B8 B3 B2 57.5(12) . . ?
B9 B3 B4 62.0(13) . . ?
C1 B3 B4 55.9(10) . . ?
B8 B3 B4 106.8(14) . . ?
B2 B3 B4 106.0(15) . . ?
B10 B4 C1 107.3(16) . . ?
B10 B4 B5 66.4(16) . . ?
C1 B4 B5 56.4(10) . . ?
B10 B4 B9 58.0(12) . . ?
C1 B4 B9 100.8(14) . . ?
B5 B4 B9 107.8(13) . . ?
B10 B4 B3 101.1(16) . . ?
C1 B4 B3 57.6(10) . . ?
B5 B4 B3 102.5(14) . . ?
B9 B4 B3 53.3(12) . . ?
B1 B5 C1 60.6(10) . . ?
B1 B5 B6 63.3(15) . . ?
C1 B5 B6 107.3(15) . . ?
B1 B5 B4 110.9(15) . . ?
C1 B5 B4 59.6(11) . . ?
B6 B5 B4 106.5(14) . . ?
B1 B5 B10 109.4(14) . . ?
C1 B5 B10 100.3(14) . . ?
B6 B5 B10 60.6(12) . . ?
B4 B5 B10 54.1(13) . . ?
B7 B6 B5 107.5(14) . . ?
B7 B6 C2 66.0(11) . . ?
B5 B6 C2 108.8(16) . . ?
B7 B6 B1 59.9(14) . . ?
B5 B6 B1 55.8(11) . . ?
C2 B6 B1 110.0(14) . . ?
B7 B6 B10 108.8(17) . . ?
B5 B6 B10 65.9(15) . . ?
C2 B6 B10 53.8(11) . . ?
B1 B6 B10 107.8(15) . . ?
B6 B7 B1 63.3(13) . . ?
B6 B7 B8 109.5(17) . . ?
B1 B7 B8 110.6(14) . . ?
B6 B7 B2 113.8(15) . . ?
B1 B7 B2 61.5(11) . . ?
B8 B7 B2 62.4(14) . . ?
B6 B7 C2 59.8(12) . . ?
B1 B7 C2 107.8(14) . . ?
B8 B7 C2 57.3(10) . . ?
B2 B7 C2 107.7(14) . . ?
B7 B8 C2 65.7(12) . . ?
B7 B8 B2 59.1(13) . . ?
C2 B8 B2 111.7(14) . . ?
B7 B8 B3 107.6(14) . . ?
C2 B8 B3 103.4(15) . . ?
B2 B8 B3 62.4(11) . . ?
B7 B8 B9 110.9(15) . . ?
C2 B8 B9 57.8(10) . . ?
B2 B8 B9 109.5(13) . . ?
B3 B8 B9 56.4(12) . . ?
C2 B9 B3 107.2(13) . . ?
C2 B9 B10 56.1(12) . . ?
B3 B9 B10 108.6(14) . . ?
C2 B9 B8 57.5(9) . . ?
B3 B9 B8 61.5(12) . . ?
B10 B9 B8 103.1(16) . . ?
C2 B9 B4 101.3(12) . . ?
B3 B9 B4 64.6(11) . . ?
B10 B9 B4 55.8(12) . . ?
B8 B9 B4 108.1(11) . . ?
C2 B10 B4 113.1(18) . . ?
C2 B10 B9 60.5(12) . . ?
B4 B10 B9 66.2(16) . . ?
C2 B10 B6 59.8(13) . . ?
B4 B10 B6 105.1(16) . . ?
B9 B10 B6 107.3(18) . . ?
C2 B10 B5 103.4(18) . . ?
B4 B10 B5 59.5(12) . . ?
B9 B10 B5 108.7(14) . . ?
B6 B10 B5 53.6(13) . . ?
C3 C1 B1 118.8(10) . . ?
C3 C1 B5 118.1(10) . . ?
B1 C1 B5 57.6(11) . . ?
C3 C1 B4 117.3(11) . . ?
B1 C1 B4 112.1(11) . . ?
B5 C1 B4 64.0(12) . . ?
C3 C1 B3 120.3(11) . . ?
B1 C1 B3 111.0(11) . . ?
B5 C1 B3 115.3(11) . . ?
B4 C1 B3 66.5(13) . . ?
C3 C1 B2 119.3(10) . . ?
B1 C1 B2 59.8(11) . . ?
B5 C1 B2 108.8(12) . . ?
B4 C1 B2 116.7(11) . . ?
B3 C1 B2 62.2(11) . . ?
B10 C2 B8 114.7(13) . . ?
B10 C2 B9 63.4(14) . . ?
B8 C2 B9 64.7(11) . . ?
B10 C2 C4 123.1(12) . . ?
B8 C2 C4 119.4(10) . . ?
B9 C2 C4 128.1(10) . . ?
B10 C2 B6 66.4(15) . . ?
B8 C2 B6 104.3(13) . . ?
B9 C2 B6 114.4(11) . . ?
C4 C2 B6 113.7(10) . . ?
B10 C2 B7 109.4(13) . . ?
B8 C2 B7 57.0(12) . . ?
B9 C2 B7 109.5(11) . . ?
C4 C2 B7 113.7(10) . . ?
B6 C2 B7 54.2(12) . . ?
O1 C3 O2 126.0(12) . . ?
O1 C3 C1 115.6(10) . . ?
O2 C3 C1 116.8(11) . . ?
O4 C4 O3 133.3(12) . . ?
O4 C4 C2 122.9(12) . . ?
O3 C4 C2 101.2(11) . . ?
C6 C5 N1 120.8(9) . . ?
C5 C6 C7 123.2(13) . . ?
C6 C7 C8 116.8(12) . . ?
C9 C8 C7 119.2(11) . . ?
N1 C9 C8 122.3(10) . . ?
N1 C9 C10 115.7(9) . . ?
C8 C9 C10 122.0(10) . . ?
N2 C10 C9 118.1(9) . . ?
C21 N3 C16 121.9(11) . . ?
C21 N3 Rh2 111.9(9) . . ?
C16 N3 Rh2 126.2(8) . . ?
C20 C11 C12 118.3(15) . . ?
C20 C11 N2 131.0(13) . . ?
C12 C11 N2 110.7(12) . . ?
C11 C12 C17 122.3(16) . . ?
C11 C12 C13 121.2(16) . . ?
C17 C12 C13 116.5(15) . . ?
C14 C13 C12 117(2) . . ?
C13 C14 C15 120(3) . . ?
C16 C15 C14 123.2(18) . . ?
C17 C16 C15 118.2(16) . . ?
C17 C16 N3 125.3(15) . . ?
C15 C16 N3 116.3(13) . . ?
C16 C17 C12 124.7(17) . . ?
C16 C17 C18 122.6(19) . . ?
C12 C17 C18 112.6(17) . . ?
C19 C18 C17 122.5(15) . . ?
C18 C19 C20 118(2) . . ?
C11 C20 C19 126.5(19) . . ?
N3 C21 C22 122.0(12) . . ?
C21' N3' C16' 104(2) . . ?
C21' N3' Rh2 122.0(19) . . ?
C16' N3' Rh2 131.3(19) . . ?
C12' C11' C20' 119(4) . . ?
C12' C11' N2 108(3) . . ?
C20' C11' N2 133(4) . . ?
C17' C12' C11' 121(3) . . ?
C17' C12' C13' 112(4) . . ?
C11' C12' C13' 126(4) . . ?
C14' C13' C12' 124(6) . . ?
C15' C14' C13' 113(7) . . ?
C16' C15' C14' 123(4) . . ?
C17' C16' C15' 121(3) . . ?
C17' C16' N3' 127(4) . . ?
C15' C16' N3' 110(3) . . ?
C12' C17' C18' 125(5) . . ?
C12' C17' C16' 126(5) . . ?
C18' C17' C16' 107(2) . . ?
C17' C18' C19' 121(6) . . ?
C20' C19' C18' 112(7) . . ?
C19' C20' C11' 121(6) . . ?
N3' C21' C22 103(2) . . ?
C23 C22 N4 123.2(12) . . ?
C23 C22 C21' 111.2(17) . . ?
N4 C22 C21' 125.3(15) . . ?
C23 C22 C21 125.2(13) . . ?
N4 C22 C21 109.8(10) . . ?
C22 C23 C24 115.4(13) . . ?
C25 C24 C23 124.4(14) . . ?
C24 C25 C26 115.5(14) . . ?
N4 C26 C25 125.5(12) . . ?
C31 C27 C28 108.1(8) . . ?
C31 C27 C32 123.1(9) . . ?
C28 C27 C32 128.6(10) . . ?
C31 C27 Rh1 71.5(5) . . ?
C28 C27 Rh1 69.1(4) . . ?
C32 C27 Rh1 129.1(7) . . ?
C29 C28 C33 129.4(8) . . ?
C29 C28 C27 105.0(8) . . ?
C33 C28 C27 124.3(8) . . ?
C29 C28 Rh1 72.8(5) . . ?
C33 C28 Rh1 130.7(6) . . ?
C27 C28 Rh1 70.4(4) . . ?
C28 C29 C30 111.7(8) . . ?
C28 C29 C34 124.3(9) . . ?
C30 C29 C34 123.6(9) . . ?
C28 C29 Rh1 70.1(5) . . ?
C30 C29 Rh1 69.4(5) . . ?
C34 C29 Rh1 122.4(6) . . ?
C31 C30 C29 107.1(8) . . ?
C31 C30 C35 123.0(11) . . ?
C29 C30 C35 128.6(11) . . ?
C31 C30 Rh1 72.4(6) . . ?
C29 C30 Rh1 71.6(5) . . ?
C35 C30 Rh1 131.3(7) . . ?
C30 C31 C27 107.6(8) . . ?
C30 C31 C36 128.3(11) . . ?
C27 C31 C36 124.0(11) . . ?
C30 C31 Rh1 69.6(5) . . ?
C27 C31 Rh1 69.8(5) . . ?
C36 C31 Rh1 126.7(7) . . ?
C38 C37 C42 132.3(13) . . ?
C38 C37 C41 103.2(10) . . ?
C42 C37 C41 123.4(13) . . ?
C38 C37 Rh2 71.4(6) . . ?
C42 C37 Rh2 129.7(8) . . ?
C41 C37 Rh2 71.0(5) . . ?
C37 C38 C39 114.6(10) . . ?
C37 C38 C43 120.6(13) . . ?
C39 C38 C43 124.6(13) . . ?
C37 C38 Rh2 70.5(6) . . ?
C39 C38 Rh2 70.9(6) . . ?
C43 C38 Rh2 123.1(7) . . ?
C38 C39 C40 102.9(9) . . ?
C38 C39 C44 126.9(11) . . ?
C40 C39 C44 128.3(11) . . ?
C38 C39 Rh2 71.0(6) . . ?
C40 C39 Rh2 71.1(5) . . ?
C44 C39 Rh2 133.2(7) . . ?
C41 C40 C39 112.2(9) . . ?
C41 C40 C45 125.1(9) . . ?
C39 C40 C45 122.7(10) . . ?
C41 C40 Rh2 71.8(5) . . ?
C39 C40 Rh2 70.1(5) . . ?
C45 C40 Rh2 123.0(6) . . ?
C40 C41 C37 106.7(8) . . ?
C40 C41 C46 127.8(11) . . ?
C37 C41 C46 125.5(12) . . ?
C40 C41 Rh2 70.9(5) . . ?
C37 C41 Rh2 68.4(5) . . ?
C46 C41 Rh2 126.1(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
B5 B1 B2 B7 -98.0(15) . . . . ?
C1 B1 B2 B7 -133.0(13) . . . . ?
B6 B1 B2 B7 -32.6(16) . . . . ?
B5 B1 B2 B8 -61.2(18) . . . . ?
C1 B1 B2 B8 -96.2(14) . . . . ?
B7 B1 B2 B8 36.8(14) . . . . ?
B6 B1 B2 B8 4(2) . . . . ?
B5 B1 B2 C1 35.0(11) . . . . ?
B7 B1 B2 C1 133.0(13) . . . . ?
B6 B1 B2 C1 100.4(17) . . . . ?
B5 B1 B2 B3 1.3(17) . . . . ?
C1 B1 B2 B3 -33.7(10) . . . . ?
B7 B1 B2 B3 99.3(14) . . . . ?
B6 B1 B2 B3 66.7(18) . . . . ?
B7 B2 B3 B9 -4(2) . . . . ?
B1 B2 B3 B9 -65.1(18) . . . . ?
B8 B2 B3 B9 34.4(15) . . . . ?
C1 B2 B3 B9 -97.9(17) . . . . ?
B7 B2 B3 C1 93.9(15) . . . . ?
B1 B2 B3 C1 32.8(10) . . . . ?
B8 B2 B3 C1 132.3(14) . . . . ?
B7 B2 B3 B8 -38.5(15) . . . . ?
B1 B2 B3 B8 -99.5(14) . . . . ?
C1 B2 B3 B8 -132.3(14) . . . . ?
B7 B2 B3 B4 61.5(17) . . . . ?
B1 B2 B3 B4 0.4(15) . . . . ?
B8 B2 B3 B4 99.9(14) . . . . ?
C1 B2 B3 B4 -32.4(10) . . . . ?
B9 B3 B4 B10 35.0(17) . . . . ?
C1 B3 B4 B10 -103.6(18) . . . . ?
B8 B3 B4 B10 -10(2) . . . . ?
B2 B3 B4 B10 -69.7(19) . . . . ?
B9 B3 B4 C1 138.6(14) . . . . ?
B8 B3 B4 C1 94.0(15) . . . . ?
B2 B3 B4 C1 33.9(10) . . . . ?
B9 B3 B4 B5 103.0(13) . . . . ?
C1 B3 B4 B5 -35.6(10) . . . . ?
B8 B3 B4 B5 58.4(17) . . . . ?
B2 B3 B4 B5 -1.7(15) . . . . ?
C1 B3 B4 B9 -138.6(14) . . . . ?
B8 B3 B4 B9 -44.6(13) . . . . ?
B2 B3 B4 B9 -104.7(14) . . . . ?
B7 B1 B5 C1 -100.7(15) . . . . ?
B2 B1 B5 C1 -35.8(11) . . . . ?
B6 B1 B5 C1 -131.7(13) . . . . ?
C1 B1 B5 B6 131.7(13) . . . . ?
B7 B1 B5 B6 31.1(15) . . . . ?
B2 B1 B5 B6 95.9(15) . . . . ?
C1 B1 B5 B4 33.3(11) . . . . ?
B7 B1 B5 B4 -67.4(17) . . . . ?
B2 B1 B5 B4 -2.6(18) . . . . ?
B6 B1 B5 B4 -98.5(14) . . . . ?
C1 B1 B5 B10 91.2(16) . . . . ?
B7 B1 B5 B10 -10(2) . . . . ?
B2 B1 B5 B10 55.3(19) . . . . ?
B6 B1 B5 B10 -40.6(15) . . . . ?
B10 B4 B5 B1 99.3(16) . . . . ?
C1 B4 B5 B1 -33.6(11) . . . . ?
B9 B4 B5 B1 57.7(17) . . . . ?
B3 B4 B5 B1 2.5(16) . . . . ?
B10 B4 B5 C1 132.9(15) . . . . ?
B9 B4 B5 C1 91.3(15) . . . . ?
B3 B4 B5 C1 36.2(10) . . . . ?
B10 B4 B5 B6 32.2(18) . . . . ?
C1 B4 B5 B6 -100.8(16) . . . . ?
B9 B4 B5 B6 -9(2) . . . . ?
B3 B4 B5 B6 -64.6(17) . . . . ?
C1 B4 B5 B10 -132.9(15) . . . . ?
B9 B4 B5 B10 -41.6(14) . . . . ?
B3 B4 B5 B10 -96.8(16) . . . . ?
B1 B5 B6 B7 -31.9(17) . . . . ?
C1 B5 B6 B7 11(2) . . . . ?
B4 B5 B6 B7 74(2) . . . . ?
B10 B5 B6 B7 103.3(18) . . . . ?
B1 B5 B6 C2 -101.8(19) . . . . ?
C1 B5 B6 C2 -59(2) . . . . ?
B4 B5 B6 C2 4(2) . . . . ?
B10 B5 B6 C2 33.4(15) . . . . ?
C1 B5 B6 B1 42.9(12) . . . . ?
B4 B5 B6 B1 105.5(15) . . . . ?
B10 B5 B6 B1 135.2(17) . . . . ?
B1 B5 B6 B10 -135.2(17) . . . . ?
C1 B5 B6 B10 -92.3(18) . . . . ?
B4 B5 B6 B10 -29.7(17) . . . . ?
B5 B1 B6 B7 144.4(18) . . . . ?
C1 B1 B6 B7 101.1(17) . . . . ?
B2 B1 B6 B7 33.8(17) . . . . ?
C1 B1 B6 B5 -43.3(13) . . . . ?
B7 B1 B6 B5 -144.4(18) . . . . ?
B2 B1 B6 B5 -110.6(16) . . . . ?
B5 B1 B6 C2 100(2) . . . . ?
C1 B1 B6 C2 56(2) . . . . ?
B7 B1 B6 C2 -44.8(15) . . . . ?
B2 B1 B6 C2 -11(2) . . . . ?
B5 B1 B6 B10 42.5(18) . . . . ?
C1 B1 B6 B10 -1(2) . . . . ?
B7 B1 B6 B10 -101.9(17) . . . . ?
B2 B1 B6 B10 -68(2) . . . . ?
B5 B6 B7 B1 30.3(15) . . . . ?
C2 B6 B7 B1 133.6(13) . . . . ?
B10 B6 B7 B1 100.1(15) . . . . ?
B5 B6 B7 B8 -73.5(19) . . . . ?
C2 B6 B7 B8 29.7(12) . . . . ?
B1 B6 B7 B8 -103.9(15) . . . . ?
B10 B6 B7 B8 -3.7(19) . . . . ?
B5 B6 B7 B2 -6(2) . . . . ?
C2 B6 B7 B2 97.3(16) . . . . ?
B1 B6 B7 B2 -36.3(16) . . . . ?
B10 B6 B7 B2 63.9(19) . . . . ?
B5 B6 B7 C2 -103.2(17) . . . . ?
B1 B6 B7 C2 -133.6(13) . . . . ?
B10 B6 B7 C2 -33.4(11) . . . . ?
B5 B1 B7 B6 -32.6(18) . . . . ?
C1 B1 B7 B6 -98.2(19) . . . . ?
B2 B1 B7 B6 -142.0(17) . . . . ?
B5 B1 B7 B8 70(2) . . . . ?
C1 B1 B7 B8 4(2) . . . . ?
B2 B1 B7 B8 -39.9(17) . . . . ?
B6 B1 B7 B8 102.1(19) . . . . ?
B5 B1 B7 B2 109.4(16) . . . . ?
C1 B1 B7 B2 43.8(14) . . . . ?
B6 B1 B7 B2 142.0(17) . . . . ?
B5 B1 B7 C2 9(2) . . . . ?
C1 B1 B7 C2 -57(2) . . . . ?
B2 B1 B7 C2 -100.9(16) . . . . ?
B6 B1 B7 C2 41.1(14) . . . . ?
B1 B2 B7 B6 36.9(17) . . . . ?
B8 B2 B7 B6 -100.4(19) . . . . ?
C1 B2 B7 B6 -1(2) . . . . ?
B3 B2 B7 B6 -61(2) . . . . ?
B8 B2 B7 B1 -137.4(16) . . . . ?
C1 B2 B7 B1 -38.2(12) . . . . ?
B3 B2 B7 B1 -98.1(15) . . . . ?
B1 B2 B7 B8 137.4(16) . . . . ?
C1 B2 B7 B8 99.1(14) . . . . ?
B3 B2 B7 B8 39.3(16) . . . . ?
B1 B2 B7 C2 101.1(16) . . . . ?
B8 B2 B7 C2 -36.2(13) . . . . ?
C1 B2 B7 C2 62.9(16) . . . . ?
B3 B2 B7 C2 3(2) . . . . ?
B6 B7 B8 C2 -30.6(13) . . . . ?
B1 B7 B8 C2 -98.5(18) . . . . ?
B2 B7 B8 C2 -138.0(13) . . . . ?
B6 B7 B8 B2 107.4(15) . . . . ?
B1 B7 B8 B2 39.5(16) . . . . ?
C2 B7 B8 B2 138.0(13) . . . . ?
B6 B7 B8 B3 66.5(19) . . . . ?
B1 B7 B8 B3 -1(2) . . . . ?
B2 B7 B8 B3 -40.9(15) . . . . ?
C2 B7 B8 B3 97.1(16) . . . . ?
B6 B7 B8 B9 6.5(18) . . . . ?
B1 B7 B8 B9 -61(2) . . . . ?
B2 B7 B8 B9 -100.9(14) . . . . ?
C2 B7 B8 B9 37.1(10) . . . . ?
B1 B2 B8 B7 -36.9(15) . . . . ?
C1 B2 B8 B7 -95.0(16) . . . . ?
B3 B2 B8 B7 -135.2(17) . . . . ?
B7 B2 B8 C2 41.0(15) . . . . ?
B1 B2 B8 C2 4(2) . . . . ?
C1 B2 B8 C2 -53.9(19) . . . . ?
B3 B2 B8 C2 -94.2(17) . . . . ?
B7 B2 B8 B3 135.2(17) . . . . ?
B1 B2 B8 B3 98.3(16) . . . . ?
C1 B2 B8 B3 40.3(13) . . . . ?
B7 B2 B8 B9 103.2(17) . . . . ?
B1 B2 B8 B9 66.3(18) . . . . ?
C1 B2 B8 B9 8.3(19) . . . . ?
B3 B2 B8 B9 -32.0(15) . . . . ?
B9 B3 B8 B7 -103.8(17) . . . . ?
C1 B3 B8 B7 -1(2) . . . . ?
B2 B3 B8 B7 39.4(16) . . . . ?
B4 B3 B8 B7 -59(2) . . . . ?
B9 B3 B8 C2 -35.4(13) . . . . ?
C1 B3 B8 C2 66.9(16) . . . . ?
B2 B3 B8 C2 107.7(15) . . . . ?
B4 B3 B8 C2 9.1(19) . . . . ?
B9 B3 B8 B2 -143.1(16) . . . . ?
C1 B3 B8 B2 -40.8(13) . . . . ?
B4 B3 B8 B2 -98.6(16) . . . . ?
C1 B3 B8 B9 102.3(16) . . . . ?
B2 B3 B8 B9 143.1(16) . . . . ?
B4 B3 B8 B9 44.5(14) . . . . ?
C1 B3 B9 C2 -59.7(18) . . . . ?
B8 B3 B9 C2 35.9(13) . . . . ?
B2 B3 B9 C2 3(2) . . . . ?
B4 B3 B9 C2 -94.6(15) . . . . ?
C1 B3 B9 B10 -1(2) . . . . ?
B8 B3 B9 B10 95.1(17) . . . . ?
B2 B3 B9 B10 63(2) . . . . ?
B4 B3 B9 B10 -35.4(17) . . . . ?
C1 B3 B9 B8 -95.7(16) . . . . ?
B2 B3 B9 B8 -32.6(15) . . . . ?
B4 B3 B9 B8 -130.5(15) . . . . ?
C1 B3 B9 B4 34.8(12) . . . . ?
B8 B3 B9 B4 130.5(15) . . . . ?
B2 B3 B9 B4 97.9(16) . . . . ?
B7 B8 B9 C2 -40.5(11) . . . . ?
B2 B8 B9 C2 -103.9(15) . . . . ?
B3 B8 B9 C2 -138.3(14) . . . . ?
B7 B8 B9 B3 97.8(15) . . . . ?
C2 B8 B9 B3 138.3(14) . . . . ?
B2 B8 B9 B3 34.4(15) . . . . ?
B7 B8 B9 B10 -6.4(15) . . . . ?
C2 B8 B9 B10 34.1(10) . . . . ?
B2 B8 B9 B10 -69.8(16) . . . . ?
B3 B8 B9 B10 -104.2(14) . . . . ?
B7 B8 B9 B4 51.5(17) . . . . ?
C2 B8 B9 B4 92.0(14) . . . . ?
B2 B8 B9 B4 -12(2) . . . . ?
B3 B8 B9 B4 -46.3(14) . . . . ?
B10 B4 B9 C2 -34.6(15) . . . . ?
C1 B4 B9 C2 69.2(16) . . . . ?
B5 B4 B9 C2 11.3(18) . . . . ?
B3 B4 B9 C2 103.8(15) . . . . ?
B10 B4 B9 B3 -138.4(19) . . . . ?
C1 B4 B9 B3 -34.6(13) . . . . ?
B5 B4 B9 B3 -92.6(16) . . . . ?
C1 B4 B9 B10 103.8(19) . . . . ?
B5 B4 B9 B10 45.8(18) . . . . ?
B3 B4 B9 B10 138.4(19) . . . . ?
B10 B4 B9 B8 -93.8(18) . . . . ?
C1 B4 B9 B8 10.0(18) . . . . ?
B5 B4 B9 B8 -47.9(19) . . . . ?
B3 B4 B9 B8 44.6(15) . . . . ?
C1 B4 B10 C2 -53(3) . . . . ?
B5 B4 B10 C2 -92(2) . . . . ?
B9 B4 B10 C2 39.4(16) . . . . ?
B3 B4 B10 C2 7(3) . . . . ?
C1 B4 B10 B9 -92.1(19) . . . . ?
B5 B4 B10 B9 -131.8(16) . . . . ?
B3 B4 B10 B9 -32.9(16) . . . . ?
C1 B4 B10 B6 10(2) . . . . ?
B5 B4 B10 B6 -29.2(17) . . . . ?
B9 B4 B10 B6 102.6(18) . . . . ?
B3 B4 B10 B6 70(2) . . . . ?
C1 B4 B10 B5 39.7(14) . . . . ?
B9 B4 B10 B5 131.8(16) . . . . ?
B3 B4 B10 B5 98.9(14) . . . . ?
B3 B9 B10 C2 -98.6(15) . . . . ?
B8 B9 B10 C2 -34.7(10) . . . . ?
B4 B9 B10 C2 -137.9(16) . . . . ?
C2 B9 B10 B4 137.9(16) . . . . ?
B3 B9 B10 B4 39.3(17) . . . . ?
B8 B9 B10 B4 103.2(13) . . . . ?
C2 B9 B10 B6 38.7(11) . . . . ?
B3 B9 B10 B6 -60.0(18) . . . . ?
B8 B9 B10 B6 4.0(15) . . . . ?
B4 B9 B10 B6 -99.2(15) . . . . ?
C2 B9 B10 B5 95.2(19) . . . . ?
B3 B9 B10 B5 -3(2) . . . . ?
B8 B9 B10 B5 60.5(18) . . . . ?
B4 B9 B10 B5 -42.7(14) . . . . ?
B7 B6 B10 C2 38.6(13) . . . . ?
B5 B6 B10 C2 139.8(15) . . . . ?
B1 B6 B10 C2 102.1(17) . . . . ?
B7 B6 B10 B4 -70(2) . . . . ?
B5 B6 B10 B4 31.6(18) . . . . ?
C2 B6 B10 B4 -108(2) . . . . ?
B1 B6 B10 B4 -6(3) . . . . ?
B7 B6 B10 B9 -0.4(18) . . . . ?
B5 B6 B10 B9 100.8(14) . . . . ?
C2 B6 B10 B9 -39.0(11) . . . . ?
B1 B6 B10 B9 63.1(19) . . . . ?
B7 B6 B10 B5 -101.2(15) . . . . ?
C2 B6 B10 B5 -139.8(15) . . . . ?
B1 B6 B10 B5 -37.7(14) . . . . ?
B1 B5 B10 C2 7(2) . . . . ?
C1 B5 B10 C2 69(2) . . . . ?
B6 B5 B10 C2 -35.0(15) . . . . ?
B4 B5 B10 C2 109(2) . . . . ?
B1 B5 B10 B4 -102.3(17) . . . . ?
C1 B5 B10 B4 -39.9(14) . . . . ?
B6 B5 B10 B4 -144(2) . . . . ?
B1 B5 B10 B9 -56(2) . . . . ?
C1 B5 B10 B9 6(2) . . . . ?
B6 B5 B10 B9 -98.0(19) . . . . ?
B4 B5 B10 B9 46.1(18) . . . . ?
B1 B5 B10 B6 41.9(17) . . . . ?
C1 B5 B10 B6 104.2(17) . . . . ?
B4 B5 B10 B6 144(2) . . . . ?
B5 B1 C1 C3 106.8(12) . . . . ?
B7 B1 C1 C3 -150.7(14) . . . . ?
B2 B1 C1 C3 -109.1(12) . . . . ?
B6 B1 C1 C3 149.6(13) . . . . ?
B7 B1 C1 B5 102.5(17) . . . . ?
B2 B1 C1 B5 144.1(12) . . . . ?
B6 B1 C1 B5 42.8(14) . . . . ?
B5 B1 C1 B4 -35.2(14) . . . . ?
B7 B1 C1 B4 67(2) . . . . ?
B2 B1 C1 B4 109.0(14) . . . . ?
B6 B1 C1 B4 8(2) . . . . ?
B5 B1 C1 B3 -107.4(14) . . . . ?
B7 B1 C1 B3 -5(2) . . . . ?
B2 B1 C1 B3 36.7(13) . . . . ?
B6 B1 C1 B3 -64.6(19) . . . . ?
B5 B1 C1 B2 -144.1(12) . . . . ?
B7 B1 C1 B2 -41.6(15) . . . . ?
B6 B1 C1 B2 -101.3(16) . . . . ?
B1 B5 C1 C3 -107.9(13) . . . . ?
B6 B5 C1 C3 -152.2(14) . . . . ?
B4 B5 C1 C3 108.6(13) . . . . ?
B10 B5 C1 C3 145.6(14) . . . . ?
B6 B5 C1 B1 -44.3(15) . . . . ?
B4 B5 C1 B1 -143.6(13) . . . . ?
B10 B5 C1 B1 -106.5(15) . . . . ?
B1 B5 C1 B4 143.6(13) . . . . ?
B6 B5 C1 B4 99.3(16) . . . . ?
B10 B5 C1 B4 37.1(14) . . . . ?
B1 B5 C1 B3 99.7(15) . . . . ?
B6 B5 C1 B3 55(2) . . . . ?
B4 B5 C1 B3 -43.8(15) . . . . ?
B10 B5 C1 B3 -7(2) . . . . ?
B1 B5 C1 B2 32.3(12) . . . . ?
B6 B5 C1 B2 -11.9(19) . . . . ?
B4 B5 C1 B2 -111.2(13) . . . . ?
B10 B5 C1 B2 -74.2(17) . . . . ?
B10 B4 C1 C3 -154.4(16) . . . . ?
B5 B4 C1 C3 -109.8(12) . . . . ?
B9 B4 C1 C3 145.9(11) . . . . ?
B3 B4 C1 C3 113.3(13) . . . . ?
B10 B4 C1 B1 -12(2) . . . . ?
B5 B4 C1 B1 32.8(13) . . . . ?
B9 B4 C1 B1 -71.5(17) . . . . ?
B3 B4 C1 B1 -104.2(14) . . . . ?
B10 B4 C1 B5 -44.6(17) . . . . ?
B9 B4 C1 B5 -104.3(13) . . . . ?
B3 B4 C1 B5 -136.9(13) . . . . ?
B10 B4 C1 B3 92.3(19) . . . . ?
B5 B4 C1 B3 136.9(13) . . . . ?
B9 B4 C1 B3 32.7(12) . . . . ?
B10 B4 C1 B2 54(2) . . . . ?
B5 B4 C1 B2 99.0(14) . . . . ?
B9 B4 C1 B2 -5.3(19) . . . . ?
B3 B4 C1 B2 -38.0(14) . . . . ?
B9 B3 C1 C3 -146.6(13) . . . . ?
B8 B3 C1 C3 149.1(13) . . . . ?
B2 B3 C1 C3 109.4(13) . . . . ?
B4 B3 C1 C3 -109.0(13) . . . . ?
B9 B3 C1 B1 68.2(18) . . . . ?
B8 B3 C1 B1 3.9(19) . . . . ?
B2 B3 C1 B1 -35.8(13) . . . . ?
B4 B3 C1 B1 105.8(13) . . . . ?
B9 B3 C1 B5 5(2) . . . . ?
B8 B3 C1 B5 -59.1(19) . . . . ?
B2 B3 C1 B5 -98.8(15) . . . . ?
B4 B3 C1 B5 42.8(14) . . . . ?
B9 B3 C1 B4 -37.5(14) . . . . ?
B8 B3 C1 B4 -101.9(15) . . . . ?
B2 B3 C1 B4 -141.6(12) . . . . ?
B9 B3 C1 B2 104.0(15) . . . . ?
B8 B3 C1 B2 39.7(13) . . . . ?
B4 B3 C1 B2 141.6(12) . . . . ?
B7 B2 C1 C3 147.8(12) . . . . ?
B1 B2 C1 C3 108.2(13) . . . . ?
B8 B2 C1 C3 -152.2(13) . . . . ?
B3 B2 C1 C3 -111.0(13) . . . . ?
B7 B2 C1 B1 39.6(12) . . . . ?
B8 B2 C1 B1 99.6(14) . . . . ?
B3 B2 C1 B1 140.8(13) . . . . ?
B7 B2 C1 B5 8.1(17) . . . . ?
B1 B2 C1 B5 -31.5(12) . . . . ?
B8 B2 C1 B5 68.1(17) . . . . ?
B3 B2 C1 B5 109.3(13) . . . . ?
B7 B2 C1 B4 -61.5(19) . . . . ?
B1 B2 C1 B4 -101.2(15) . . . . ?
B8 B2 C1 B4 -2(2) . . . . ?
B3 B2 C1 B4 39.7(15) . . . . ?
B7 B2 C1 B3 -101.2(14) . . . . ?
B1 B2 C1 B3 -140.8(13) . . . . ?
B8 B2 C1 B3 -41.3(13) . . . . ?
B4 B10 C2 B8 -1(3) . . . . ?
B9 B10 C2 B8 40.9(15) . . . . ?
B6 B10 C2 B8 -95.5(16) . . . . ?
B5 B10 C2 B8 -63(2) . . . . ?
B4 B10 C2 B9 -41.8(19) . . . . ?
B6 B10 C2 B9 -136.4(13) . . . . ?
B5 B10 C2 B9 -104.1(15) . . . . ?
B4 B10 C2 C4 -161.7(16) . . . . ?
B9 B10 C2 C4 -119.8(14) . . . . ?
B6 B10 C2 C4 103.8(15) . . . . ?
B5 B10 C2 C4 136.1(13) . . . . ?
B4 B10 C2 B6 95(2) . . . . ?
B9 B10 C2 B6 136.4(13) . . . . ?
B5 B10 C2 B6 32.2(13) . . . . ?
B4 B10 C2 B7 61(3) . . . . ?
B9 B10 C2 B7 102.6(14) . . . . ?
B6 B10 C2 B7 -33.7(14) . . . . ?
B5 B10 C2 B7 -1(2) . . . . ?
B7 B8 C2 B10 97.9(18) . . . . ?
B2 B8 C2 B10 60(2) . . . . ?
B3 B8 C2 B10 -6(2) . . . . ?
B9 B8 C2 B10 -40.3(16) . . . . ?
B7 B8 C2 B9 138.3(11) . . . . ?
B2 B8 C2 B9 100.0(15) . . . . ?
B3 B8 C2 B9 34.7(12) . . . . ?
B7 B8 C2 C4 -100.6(13) . . . . ?
B2 B8 C2 C4 -138.8(14) . . . . ?
B3 B8 C2 C4 155.9(13) . . . . ?
B9 B8 C2 C4 121.2(13) . . . . ?
B7 B8 C2 B6 27.7(14) . . . . ?
B2 B8 C2 B6 -11(2) . . . . ?
B3 B8 C2 B6 -75.8(17) . . . . ?
B9 B8 C2 B6 -110.6(14) . . . . ?
B2 B8 C2 B7 -38.2(13) . . . . ?
B3 B8 C2 B7 -103.5(14) . . . . ?
B9 B8 C2 B7 -138.3(11) . . . . ?
B3 B9 C2 B10 101.1(17) . . . . ?
B8 B9 C2 B10 138.9(14) . . . . ?
B4 B9 C2 B10 34.4(13) . . . . ?
B3 B9 C2 B8 -37.7(14) . . . . ?
B10 B9 C2 B8 -138.9(14) . . . . ?
B4 B9 C2 B8 -104.4(13) . . . . ?
B3 B9 C2 C4 -146.3(14) . . . . ?
B10 B9 C2 C4 112.5(16) . . . . ?
B8 B9 C2 C4 -108.6(14) . . . . ?
B4 B9 C2 C4 146.9(12) . . . . ?
B3 B9 C2 B6 57(2) . . . . ?
B10 B9 C2 B6 -44.0(16) . . . . ?
B8 B9 C2 B6 94.9(16) . . . . ?
B4 B9 C2 B6 -9.5(19) . . . . ?
B3 B9 C2 B7 -1.4(19) . . . . ?
B10 B9 C2 B7 -102.5(15) . . . . ?
B8 B9 C2 B7 36.3(12) . . . . ?
B4 B9 C2 B7 -68.1(16) . . . . ?
B7 B6 C2 B10 -139.8(15) . . . . ?
B5 B6 C2 B10 -38.5(17) . . . . ?
B1 B6 C2 B10 -97.9(19) . . . . ?
B7 B6 C2 B8 -28.7(14) . . . . ?
B5 B6 C2 B8 73(2) . . . . ?
B1 B6 C2 B8 13(2) . . . . ?
B10 B6 C2 B8 111.0(15) . . . . ?
B7 B6 C2 B9 -97.1(16) . . . . ?
B5 B6 C2 B9 4(2) . . . . ?
B1 B6 C2 B9 -55(2) . . . . ?
B10 B6 C2 B9 42.6(15) . . . . ?
B7 B6 C2 C4 102.9(13) . . . . ?
B5 B6 C2 C4 -155.7(14) . . . . ?
B1 B6 C2 C4 144.8(15) . . . . ?
B10 B6 C2 C4 -117.3(14) . . . . ?
B5 B6 C2 B7 101.3(17) . . . . ?
B1 B6 C2 B7 41.8(16) . . . . ?
B10 B6 C2 B7 139.8(15) . . . . ?
B6 B7 C2 B10 38.9(17) . . . . ?
B1 B7 C2 B10 -4(2) . . . . ?
B8 B7 C2 B10 -107.4(16) . . . . ?
B2 B7 C2 B10 -69(2) . . . . ?
B6 B7 C2 B8 146.3(15) . . . . ?
B1 B7 C2 B8 103.4(17) . . . . ?
B2 B7 C2 B8 38.5(15) . . . . ?
B6 B7 C2 B9 106.6(15) . . . . ?
B1 B7 C2 B9 64(2) . . . . ?
B8 B7 C2 B9 -39.7(13) . . . . ?
B2 B7 C2 B9 -1.2(19) . . . . ?
B6 B7 C2 C4 -103.0(13) . . . . ?
B1 B7 C2 C4 -145.8(14) . . . . ?
B8 B7 C2 C4 110.8(13) . . . . ?
B2 B7 C2 C4 149.3(13) . . . . ?
B1 B7 C2 B6 -42.8(14) . . . . ?
B8 B7 C2 B6 -146.3(15) . . . . ?
B2 B7 C2 B6 -107.8(16) . . . . ?
Rh1 O1 C3 O2 -0.8(19) . . . . ?
Rh1 O1 C3 C1 164.0(7) . . . . ?
B1 C1 C3 O1 -99.4(16) . . . . ?
B5 C1 C3 O1 -33.0(19) . . . . ?
B4 C1 C3 O1 40.6(18) . . . . ?
B3 C1 C3 O1 118.0(15) . . . . ?
B2 C1 C3 O1 -169.0(13) . . . . ?
B1 C1 C3 O2 66.9(17) . . . . ?
B5 C1 C3 O2 133.3(15) . . . . ?
B4 C1 C3 O2 -153.2(15) . . . . ?
B3 C1 C3 O2 -75.7(18) . . . . ?
B2 C1 C3 O2 -2.7(18) . . . . ?
Rh2 O3 C4 O4 -2(2) 2_677 . . . ?
Rh2 O3 C4 C2 159.2(6) 2_677 . . . ?
B10 C2 C4 O4 -137(2) . . . . ?
B8 C2 C4 O4 63(2) . . . . ?
B9 C2 C4 O4 143.0(18) . . . . ?
B6 C2 C4 O4 -60(2) . . . . ?
B7 C2 C4 O4 -1(2) . . . . ?
B10 C2 C4 O3 59(2) . . . . ?
B8 C2 C4 O3 -100.6(15) . . . . ?
B9 C2 C4 O3 -21.0(18) . . . . ?
B6 C2 C4 O3 135.6(16) . . . . ?
B7 C2 C4 O3 -164.8(13) . . . . ?
C9 N1 C5 C6 -0.5(15) . . . . ?
Rh1 N1 C5 C6 -178.0(9) . . . . ?
N1 C5 C6 C7 -2(2) . . . . ?
C5 C6 C7 C8 3(2) . . . . ?
C6 C7 C8 C9 -1.6(19) . . . . ?
C5 N1 C9 C8 2.1(13) . . . . ?
Rh1 N1 C9 C8 179.9(8) . . . . ?
C5 N1 C9 C10 179.7(9) . . . . ?
Rh1 N1 C9 C10 -2.5(10) . . . . ?
C7 C8 C9 N1 -1.1(16) . . . . ?
C7 C8 C9 C10 -178.5(10) . . . . ?
C11 N2 C10 C9 -157.9(9) . . . . ?
C11' N2 C10 C9 146.0(18) . . . . ?
Rh1 N2 C10 C9 2.0(13) . . . . ?
N1 C9 C10 N2 0.3(14) . . . . ?
C8 C9 C10 N2 177.9(10) . . . . ?
C10 N2 C11 C20 59.6(19) . . . . ?
C11' N2 C11 C20 -177(2) . . . . ?
Rh1 N2 C11 C20 -95.8(18) . . . . ?
C10 N2 C11 C12 -119.6(12) . . . . ?
C11' N2 C11 C12 3.7(15) . . . . ?
Rh1 N2 C11 C12 85.0(13) . . . . ?
C20 C11 C12 C17 -1(3) . . . . ?
N2 C11 C12 C17 179(3) . . . . ?
C20 C11 C12 C13 178.1(17) . . . . ?
N2 C11 C12 C13 -3(2) . . . . ?
C11 C12 C13 C14 -178.7(18) . . . . ?
C17 C12 C13 C14 0(4) . . . . ?
C12 C13 C14 C15 -2(3) . . . . ?
C13 C14 C15 C16 5(3) . . . . ?
C14 C15 C16 C17 -6(4) . . . . ?
C14 C15 C16 N3 178.8(15) . . . . ?
C21 N3 C16 C17 -66(3) . . . . ?
Rh2 N3 C16 C17 115(3) . . . . ?
C21 N3 C16 C15 108.8(17) . . . . ?
Rh2 N3 C16 C15 -70.6(15) . . . . ?
C15 C16 C17 C12 4(5) . . . . ?
N3 C16 C17 C12 179(3) . . . . ?
C15 C16 C17 C18 -179(3) . . . . ?
N3 C16 C17 C18 -5(5) . . . . ?
C11 C12 C17 C16 178(3) . . . . ?
C13 C12 C17 C16 -1(5) . . . . ?
C11 C12 C17 C18 1(4) . . . . ?
C13 C12 C17 C18 -178(2) . . . . ?
C16 C17 C18 C19 -175(3) . . . . ?
C12 C17 C18 C19 2(5) . . . . ?
C17 C18 C19 C20 -4(4) . . . . ?
C12 C11 C20 C19 -2(3) . . . . ?
N2 C11 C20 C19 179(2) . . . . ?
C18 C19 C20 C11 4(4) . . . . ?
C16 N3 C21 C22 179.0(14) . . . . ?
Rh2 N3 C21 C22 -2(2) . . . . ?
C10 N2 C11' C12' 86(3) . . . . ?
C11 N2 C11' C12' 1.9(19) . . . . ?
Rh1 N2 C11' C12' -127(2) . . . . ?
C10 N2 C11' C20' -91(4) . . . . ?
C11 N2 C11' C20' -176(5) . . . . ?
Rh1 N2 C11' C20' 55(4) . . . . ?
C20' C11' C12' C17' 1(9) . . . . ?
N2 C11' C12' C17' -177(8) . . . . ?
C20' C11' C12' C13' 176(5) . . . . ?
N2 C11' C12' C13' -2(5) . . . . ?
C17' C12' C13' C14' -3(11) . . . . ?
C11' C12' C13' C14' -178(6) . . . . ?
C12' C13' C14' C15' 6(11) . . . . ?
C13' C14' C15' C16' 0(10) . . . . ?
C14' C15' C16' C17' -11(10) . . . . ?
C14' C15' C16' N3' -174(5) . . . . ?
C21' N3' C16' C17' 119(9) . . . . ?
Rh2 N3' C16' C17' -43(9) . . . . ?
C21' N3' C16' C15' -80(4) . . . . ?
Rh2 N3' C16' C15' 119(3) . . . . ?
C11' C12' C17' C18' 7(16) . . . . ?
C13' C12' C17' C18' -168(9) . . . . ?
C11' C12' C17' C16' 166(9) . . . . ?
C13' C12' C17' C16' -9(16) . . . . ?
C15' C16' C17' C12' 16(17) . . . . ?
N3' C16' C17' C12' 176(8) . . . . ?
C15' C16' C17' C18' 179(5) . . . . ?
N3' C16' C17' C18' -21(13) . . . . ?
C12' C17' C18' C19' -8(12) . . . . ?
C16' C17' C18' C19' -170(9) . . . . ?
C17' C18' C19' C20' 0(2) . . . . ?
C18' C19' C20' C11' 8(8) . . . . ?
C12' C11' C20' C19' -9(7) . . . . ?
N2 C11' C20' C19' 168(5) . . . . ?
C16' N3' C21' C22 177(3) . . . . ?
Rh2 N3' C21' C22 -19(6) . . . . ?
C26 N4 C22 C23 4.9(16) . . . . ?
Rh2 N4 C22 C23 -176.7(10) . . . . ?
C26 N4 C22 C21' -168(3) . . . . ?
Rh2 N4 C22 C21' 10(3) . . . . ?
C26 N4 C22 C21 170.8(11) . . . . ?
Rh2 N4 C22 C21 -10.9(12) . . . . ?
N3' C21' C22 C23 -168(3) . . . . ?
N3' C21' C22 N4 6(6) . . . . ?
N3' C21' C22 C21 62(3) . . . . ?
N3 C21 C22 C23 173.9(14) . . . . ?
N3 C21 C22 N4 8(2) . . . . ?
N3 C21 C22 C21' -126(5) . . . . ?
N4 C22 C23 C24 -1(2) . . . . ?
C21' C22 C23 C24 173(3) . . . . ?
C21 C22 C23 C24 -164.5(15) . . . . ?
C22 C23 C24 C25 -1(2) . . . . ?
C23 C24 C25 C26 -1(2) . . . . ?
C22 N4 C26 C25 -7.7(16) . . . . ?
Rh2 N4 C26 C25 174.3(9) . . . . ?
C24 C25 C26 N4 6(2) . . . . ?
C31 C27 C28 C29 4.0(9) . . . . ?
C32 C27 C28 C29 -170.8(9) . . . . ?
Rh1 C27 C28 C29 65.2(6) . . . . ?
C31 C27 C28 C33 172.3(8) . . . . ?
C32 C27 C28 C33 -2.6(14) . . . . ?
Rh1 C27 C28 C33 -126.5(8) . . . . ?
C31 C27 C28 Rh1 -61.2(5) . . . . ?
C32 C27 C28 Rh1 123.9(10) . . . . ?
C33 C28 C29 C30 -174.1(8) . . . . ?
C27 C28 C29 C30 -6.7(9) . . . . ?
Rh1 C28 C29 C30 56.9(6) . . . . ?
C33 C28 C29 C34 12.7(14) . . . . ?
C27 C28 C29 C34 -179.9(8) . . . . ?
Rh1 C28 C29 C34 -116.3(8) . . . . ?
C33 C28 C29 Rh1 129.0(9) . . . . ?
C27 C28 C29 Rh1 -63.5(5) . . . . ?
C28 C29 C30 C31 7.0(10) . . . . ?
C34 C29 C30 C31 -179.8(8) . . . . ?
Rh1 C29 C30 C31 64.2(6) . . . . ?
C28 C29 C30 C35 174.0(9) . . . . ?
C34 C29 C30 C35 -12.8(14) . . . . ?
Rh1 C29 C30 C35 -128.7(10) . . . . ?
C28 C29 C30 Rh1 -57.3(6) . . . . ?
C34 C29 C30 Rh1 116.0(8) . . . . ?
C29 C30 C31 C27 -4.0(9) . . . . ?
C35 C30 C31 C27 -171.9(9) . . . . ?
Rh1 C30 C31 C27 59.7(6) . . . . ?
C29 C30 C31 C36 175.0(9) . . . . ?
C35 C30 C31 C36 7.1(15) . . . . ?
Rh1 C30 C31 C36 -121.3(9) . . . . ?
C29 C30 C31 Rh1 -63.7(6) . . . . ?
C35 C30 C31 Rh1 128.4(9) . . . . ?
C28 C27 C31 C30 0.1(9) . . . . ?
C32 C27 C31 C30 175.3(8) . . . . ?
Rh1 C27 C31 C30 -59.6(6) . . . . ?
C28 C27 C31 C36 -179.0(8) . . . . ?
C32 C27 C31 C36 -3.8(14) . . . . ?
Rh1 C27 C31 C36 121.3(9) . . . . ?
C28 C27 C31 Rh1 59.7(5) . . . . ?
C32 C27 C31 Rh1 -125.1(9) . . . . ?
C42 C37 C38 C39 -175.7(11) . . . . ?
C41 C37 C38 C39 -7.3(11) . . . . ?
Rh2 C37 C38 C39 57.1(8) . . . . ?
C42 C37 C38 C43 9.6(18) . . . . ?
C41 C37 C38 C43 177.9(9) . . . . ?
Rh2 C37 C38 C43 -117.6(9) . . . . ?
C42 C37 C38 Rh2 127.2(13) . . . . ?
C41 C37 C38 Rh2 -64.4(6) . . . . ?
C37 C38 C39 C40 7.7(11) . . . . ?
C43 C38 C39 C40 -177.8(9) . . . . ?
Rh2 C38 C39 C40 64.6(6) . . . . ?
C37 C38 C39 C44 172.9(10) . . . . ?
C43 C38 C39 C44 -12.6(16) . . . . ?
Rh2 C38 C39 C44 -130.2(11) . . . . ?
C37 C38 C39 Rh2 -56.8(8) . . . . ?
C43 C38 C39 Rh2 117.6(10) . . . . ?
C38 C39 C40 C41 -4.9(10) . . . . ?
C44 C39 C40 C41 -169.8(10) . . . . ?
Rh2 C39 C40 C41 59.5(7) . . . . ?
C38 C39 C40 C45 178.4(8) . . . . ?
C44 C39 C40 C45 13.5(15) . . . . ?
Rh2 C39 C40 C45 -117.2(8) . . . . ?
C38 C39 C40 Rh2 -64.5(6) . . . . ?
C44 C39 C40 Rh2 130.6(11) . . . . ?
C39 C40 C41 C37 0.8(10) . . . . ?
C45 C40 C41 C37 177.4(8) . . . . ?
Rh2 C40 C41 C37 59.4(6) . . . . ?
C39 C40 C41 C46 -179.9(9) . . . . ?
C45 C40 C41 C46 -3.3(15) . . . . ?
Rh2 C40 C41 C46 -121.3(10) . . . . ?
C39 C40 C41 Rh2 -58.6(6) . . . . ?
C45 C40 C41 Rh2 118.0(9) . . . . ?
C38 C37 C41 C40 3.7(10) . . . . ?
C42 C37 C41 C40 173.4(9) . . . . ?
Rh2 C37 C41 C40 -61.0(6) . . . . ?
C38 C37 C41 C46 -175.6(9) . . . . ?
C42 C37 C41 C46 -5.9(15) . . . . ?
Rh2 C37 C41 C46 119.7(9) . . . . ?
C38 C37 C41 Rh2 64.7(7) . . . . ?
C42 C37 C41 Rh2 -125.6(10) . . . . ?

_refine_diff_density_max         1.282
_refine_diff_density_min         -1.212
_refine_diff_density_rms         0.175

_shelxl_version_number           2013-4


_chemical_properties_physical    Air-sensitive
_database_code_depnum_ccdc_archive 'CCDC 1018974'
