# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2010

data_global

_journal_coden_Cambridge         182
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

loop_
_publ_author_name
'Goswami, Sreebrata'
'McGrady, John'
'Paul, Nanda'
'Kramer, Tobias'

_publ_contact_author_name        'Goswami, Sreebrata'
_publ_contact_author_email       icsg@iacs.res.in

_publ_section_title              
;
Dioxygen activation by mixed valent
dirhodium complexes of redox non innocent azoaromatic
liands. Synthesis and electronic state assessment by DFT studies

;

# Attachment '- chemcomm.cif'

data_1b_0m
_database_code_depnum_ccdc_archive 'CCDC 781093'
#TrackingRef '- chemcomm.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H28 Cl4 N6 Rh2, C H4 O, 0.92(O)'
_chemical_formula_sum            'C31 H32 Cl4 N6 O1.92 Rh2'
_chemical_formula_weight         866.97

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'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/n '

loop_
_symmetry_equiv_pos_as_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                   9.3221(6)
_cell_length_b                   13.9691(9)
_cell_length_c                   25.3913(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.991(2)
_cell_angle_gamma                90.00
_cell_volume                     3265.9(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      1.6
_cell_measurement_theta_max      27.4

_exptl_crystal_description       square
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.766
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2940
_exptl_absorpt_coefficient_mu    1.378
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_correction_T_min  0.4793
_exptl_absorpt_correction_T_max  0.5585
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            36394
_diffrn_reflns_av_R_equivalents  0.0673
_diffrn_reflns_av_sigmaI/netI    0.0418
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.62
_diffrn_reflns_theta_max         24.69
_reflns_number_total             5539
_reflns_number_gt                4425
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    SHELXS-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ORTEP-III
_computing_publication_material  'WinGX v1.70.01'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0189P)^2^+4.3581P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constrn
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5539
_refine_ls_number_parameters     417
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0307
_refine_ls_wR_factor_ref         0.0664
_refine_ls_wR_factor_gt          0.0612
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.37467(3) 0.63483(2) 0.856400(11) 0.01707(8) Uani 1 1 d . . .
Rh2 Rh 0.46948(3) 0.85089(2) 0.869862(12) 0.02203(9) Uani 1 1 d . . .
Cl1 Cl 0.38973(10) 0.51682(6) 0.79065(4) 0.0249(2) Uani 1 1 d . . .
Cl2 Cl 0.26463(11) 0.52677(6) 0.90874(4) 0.0264(2) Uani 1 1 d . . .
Cl3 Cl 0.41121(11) 0.70207(8) 1.14096(4) 0.0323(2) Uani 1 1 d . . .
Cl4 Cl 0.40082(13) 0.77203(10) 0.58226(4) 0.0526(4) Uani 1 1 d . . .
C19 C 0.3219(4) 0.8033(3) 0.67885(15) 0.0245(9) Uani 1 1 d . . .
H19 H 0.2439 0.8374 0.6606 0.029 Uiso 1 1 calc R . .
C18 C 0.3386(4) 0.7938(3) 0.73350(14) 0.0207(8) Uani 1 1 d . . .
H18 H 0.2690 0.8191 0.7521 0.025 Uiso 1 1 calc R . .
C17 C 0.4590(4) 0.7466(3) 0.76091(14) 0.0212(8) Uani 1 1 d . . .
C22 C 0.5593(4) 0.7055(3) 0.73284(15) 0.0238(9) Uani 1 1 d . . .
H22 H 0.6389 0.6729 0.7511 0.029 Uiso 1 1 calc R . .
C21 C 0.5418(4) 0.7126(3) 0.67799(16) 0.0296(10) Uani 1 1 d . . .
H21 H 0.6090 0.6851 0.6591 0.035 Uiso 1 1 calc R . .
C20 C 0.4225(4) 0.7615(3) 0.65167(15) 0.0283(10) Uani 1 1 d . . .
N1 N 0.1800(3) 0.6877(2) 0.82461(11) 0.0178(7) Uani 1 1 d . . .
C5 C 0.1594(4) 0.7779(3) 0.84173(14) 0.0207(8) Uani 1 1 d . . .
C1 C 0.0813(4) 0.6478(3) 0.78706(15) 0.0243(9) Uani 1 1 d . . .
H1 H 0.0950 0.5852 0.7764 0.029 Uiso 1 1 calc R . .
C2 C -0.0397(4) 0.6971(3) 0.76383(15) 0.0286(9) Uani 1 1 d . . .
H2 H -0.1074 0.6681 0.7380 0.034 Uiso 1 1 calc R . .
C3 C -0.0593(4) 0.7906(3) 0.77949(15) 0.0293(10) Uani 1 1 d . . .
H3 H -0.1398 0.8252 0.7636 0.035 Uiso 1 1 calc R . .
C4 C 0.0402(4) 0.8320(3) 0.81847(15) 0.0267(9) Uani 1 1 d . . .
H4 H 0.0285 0.8949 0.8291 0.032 Uiso 1 1 calc R . .
N4 N 0.5817(3) 0.6094(2) 0.88966(11) 0.0193(7) Uani 1 1 d . . .
C16 C 0.6716(4) 0.6813(3) 0.88034(14) 0.0209(8) Uani 1 1 d . . .
C15 C 0.8156(4) 0.6845(3) 0.90585(16) 0.0296(10) Uani 1 1 d . . .
H15 H 0.8769 0.7337 0.8987 0.036 Uiso 1 1 calc R . .
C12 C 0.6323(4) 0.5395(3) 0.92422(14) 0.0239(9) Uani 1 1 d . . .
H12 H 0.5707 0.4895 0.9300 0.029 Uiso 1 1 calc R . .
C13 C 0.7722(4) 0.5398(3) 0.95111(15) 0.0293(10) Uani 1 1 d . . .
H13 H 0.8043 0.4915 0.9753 0.035 Uiso 1 1 calc R . .
C14 C 0.8651(5) 0.6137(3) 0.94164(16) 0.0337(10) Uani 1 1 d . . .
H14 H 0.9601 0.6151 0.9595 0.040 Uiso 1 1 calc R . .
C10 C 0.5132(4) 0.6974(3) 1.04762(14) 0.0218(9) Uani 1 1 d . . .
H10 H 0.6006 0.6780 1.0675 0.026 Uiso 1 1 calc R . .
C7 C 0.2516(4) 0.7528(3) 0.98829(15) 0.0253(9) Uani 1 1 d . . .
H7 H 0.1633 0.7704 0.9683 0.030 Uiso 1 1 calc R . .
C6 C 0.3721(4) 0.7379(2) 0.96325(14) 0.0200(8) Uani 1 1 d . . .
C11 C 0.5022(4) 0.7102(3) 0.99319(14) 0.0215(8) Uani 1 1 d . . .
H11 H 0.5829 0.7001 0.9766 0.026 Uiso 1 1 calc R . .
C8 C 0.2634(4) 0.7415(3) 1.04316(16) 0.0292(10) Uani 1 1 d . . .
H8 H 0.1836 0.7527 1.0602 0.035 Uiso 1 1 calc R . .
C27 C 0.5675(5) 0.9592(3) 0.82325(17) 0.0327(10) Uani 1 1 d . . .
H27 H 0.5926 0.9348 0.7897 0.039 Uiso 1 1 calc R . .
C28 C 0.4209(5) 0.9801(3) 0.82099(16) 0.0313(10) Uani 1 1 d . . .
H28 H 0.3624 0.9680 0.7861 0.038 Uiso 1 1 calc R . .
C23 C 0.4737(6) 0.9579(3) 0.93340(16) 0.0381(11) Uani 1 1 d . . .
H23 H 0.4266 0.9370 0.9633 0.046 Uiso 1 1 calc R . .
C29 C 0.3577(5) 1.0552(3) 0.85355(17) 0.0401(12) Uani 1 1 d . . .
H29B H 0.2543 1.0436 0.8514 0.048 Uiso 1 1 calc R . .
H29A H 0.3697 1.1176 0.8381 0.048 Uiso 1 1 calc R . .
C24 C 0.6120(5) 0.9214(3) 0.93423(17) 0.0430(12) Uani 1 1 d . . .
H24 H 0.6441 0.8796 0.9648 0.052 Uiso 1 1 calc R . .
C26 C 0.6899(5) 1.0131(3) 0.8571(2) 0.0495(13) Uani 1 1 d . . .
H26A H 0.6594 1.0787 0.8613 0.059 Uiso 1 1 calc R . .
H26B H 0.7733 1.0145 0.8385 0.059 Uiso 1 1 calc R . .
C30 C 0.4269(6) 1.0570(3) 0.91207(19) 0.0516(14) Uani 1 1 d . . .
H30A H 0.5110 1.0988 0.9162 0.062 Uiso 1 1 calc R . .
H30B H 0.3579 1.0833 0.9331 0.062 Uiso 1 1 calc R . .
C25 C 0.7352(5) 0.9689(4) 0.9122(2) 0.0558(14) Uani 1 1 d . . .
H25A H 0.8107 0.9219 0.9101 0.067 Uiso 1 1 calc R . .
H25B H 0.7762 1.0186 0.9367 0.067 Uiso 1 1 calc R . .
C9 C 0.3941(4) 0.7136(3) 1.07219(14) 0.0231(9) Uani 1 1 d . . .
N6 N 0.4783(3) 0.7361(2) 0.81809(12) 0.0190(7) Uani 1 1 d . . .
N3 N 0.3601(3) 0.7474(2) 0.90672(12) 0.0192(7) Uani 1 1 d . . .
N5 N 0.6220(3) 0.7510(2) 0.84235(12) 0.0221(7) Uani 1 1 d . . .
N2 N 0.2538(3) 0.8143(2) 0.88478(12) 0.0217(7) Uani 1 1 d . . .
O1 O 0.7272(4) 0.4935(3) 0.77132(14) 0.0579(10) Uani 1 1 d . . .
H1A H 0.6499 0.5034 0.7820 0.087 Uiso 1 1 calc R . .
C31 C 0.8353(5) 0.4708(3) 0.81499(17) 0.0505(13) Uani 1 1 d . . .
H31A H 0.8633 0.5278 0.8352 0.076 Uiso 1 1 calc R . .
H31C H 0.9185 0.4445 0.8021 0.076 Uiso 1 1 calc R . .
H31B H 0.7978 0.4248 0.8374 0.076 Uiso 1 1 calc R . .
O1A O 0.9046(6) 1.0175(3) 1.0425(2) 0.085(3) Uani 0.50 1 d PR . .
O1B O 1.0245(6) 1.0863(3) 0.9939(2) 0.102(8) Uani 0.20 1 d PR . .
O1C O 1.0764(6) 1.0714(3) 0.9538(2) 0.155(15) Uani 0.22 1 d PR . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Rh1 0.01865(16) 0.01314(15) 0.01944(16) 0.00081(12) 0.00301(12) -0.00098(12)
Rh2 0.02904(18) 0.01393(16) 0.02273(17) 0.00158(12) 0.00287(13) -0.00369(13)
Cl1 0.0284(5) 0.0185(5) 0.0281(5) -0.0045(4) 0.0050(4) -0.0007(4)
Cl2 0.0316(6) 0.0189(5) 0.0301(5) 0.0047(4) 0.0092(4) -0.0046(4)
Cl3 0.0419(6) 0.0356(6) 0.0201(5) 0.0029(4) 0.0067(5) -0.0024(5)
Cl4 0.0387(7) 0.0975(11) 0.0231(6) 0.0072(6) 0.0094(5) 0.0263(7)
C19 0.019(2) 0.027(2) 0.028(2) 0.0038(18) 0.0058(17) 0.0042(17)
C18 0.020(2) 0.020(2) 0.024(2) 0.0002(16) 0.0081(16) 0.0002(16)
C17 0.024(2) 0.019(2) 0.021(2) 0.0054(16) 0.0051(17) -0.0049(17)
C22 0.019(2) 0.025(2) 0.027(2) 0.0057(17) 0.0037(17) 0.0030(17)
C21 0.027(2) 0.035(2) 0.029(2) 0.0042(19) 0.0112(19) 0.0088(19)
C20 0.025(2) 0.040(3) 0.019(2) 0.0039(18) 0.0032(17) 0.0005(19)
N1 0.0188(17) 0.0159(16) 0.0191(16) 0.0027(13) 0.0039(13) -0.0039(13)
C5 0.023(2) 0.019(2) 0.022(2) 0.0010(16) 0.0099(17) -0.0006(16)
C1 0.027(2) 0.022(2) 0.025(2) 0.0009(17) 0.0070(17) -0.0039(18)
C2 0.021(2) 0.038(3) 0.027(2) 0.0023(19) 0.0022(18) -0.0018(19)
C3 0.023(2) 0.039(3) 0.025(2) 0.0129(19) 0.0043(18) 0.0084(19)
C4 0.030(2) 0.027(2) 0.025(2) 0.0069(17) 0.0083(18) 0.0066(18)
N4 0.0228(17) 0.0155(16) 0.0198(16) -0.0016(13) 0.0043(14) 0.0002(13)
C16 0.020(2) 0.022(2) 0.021(2) 0.0007(16) 0.0037(16) -0.0010(16)
C15 0.026(2) 0.031(2) 0.031(2) 0.0037(19) 0.0025(18) -0.0065(18)
C12 0.031(2) 0.016(2) 0.026(2) 0.0024(16) 0.0066(18) 0.0013(17)
C13 0.030(2) 0.029(2) 0.028(2) 0.0066(18) 0.0016(19) 0.0087(19)
C14 0.025(2) 0.041(3) 0.034(2) 0.008(2) 0.0003(19) -0.004(2)
C10 0.027(2) 0.016(2) 0.022(2) -0.0013(16) 0.0011(17) -0.0004(17)
C7 0.018(2) 0.030(2) 0.027(2) -0.0023(18) 0.0024(17) -0.0014(17)
C6 0.027(2) 0.0103(19) 0.023(2) 0.0009(15) 0.0043(17) -0.0024(16)
C11 0.024(2) 0.018(2) 0.023(2) -0.0034(16) 0.0059(17) -0.0016(16)
C8 0.030(2) 0.030(2) 0.029(2) -0.0006(18) 0.0102(19) -0.0013(19)
C27 0.045(3) 0.021(2) 0.032(2) 0.0105(18) 0.009(2) -0.008(2)
C28 0.052(3) 0.012(2) 0.031(2) 0.0075(17) 0.010(2) -0.0019(19)
C23 0.067(3) 0.021(2) 0.026(2) -0.0061(18) 0.004(2) -0.011(2)
C29 0.060(3) 0.018(2) 0.044(3) 0.005(2) 0.014(2) 0.005(2)
C24 0.062(3) 0.032(3) 0.031(3) 0.000(2) -0.005(2) -0.022(2)
C26 0.051(3) 0.028(3) 0.070(4) 0.010(2) 0.010(3) -0.015(2)
C30 0.086(4) 0.022(3) 0.049(3) -0.004(2) 0.017(3) -0.004(2)
C25 0.053(3) 0.040(3) 0.070(4) 0.001(3) -0.007(3) -0.027(3)
C9 0.035(2) 0.018(2) 0.017(2) -0.0009(16) 0.0061(18) -0.0053(18)
N6 0.0177(16) 0.0158(16) 0.0232(17) 0.0046(13) 0.0023(13) -0.0013(13)
N3 0.0210(17) 0.0149(16) 0.0209(16) 0.0002(13) 0.0004(14) -0.0001(13)
N5 0.0200(17) 0.0198(17) 0.0260(18) 0.0014(14) 0.0026(14) -0.0018(14)
N2 0.0244(18) 0.0171(17) 0.0237(17) 0.0031(14) 0.0037(14) 0.0045(14)
O1 0.047(2) 0.055(2) 0.078(3) 0.001(2) 0.029(2) 0.0040(19)
C31 0.054(3) 0.041(3) 0.063(3) 0.000(3) 0.027(3) -0.004(3)
O1A 0.036(4) 0.133(8) 0.084(6) 0.047(6) 0.002(4) -0.011(5)
O1B 0.101(19) 0.11(2) 0.10(2) 0.042(16) 0.027(15) -0.002(16)
O1C 0.045(13) 0.24(4) 0.17(3) 0.17(3) -0.017(14) -0.013(18)

_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 2.008(3) . ?
Rh1 N4 2.013(3) . ?
Rh1 N6 2.043(3) . ?
Rh1 N3 2.044(3) . ?
Rh1 Cl2 2.3501(9) . ?
Rh1 Cl1 2.3660(9) . ?
Rh1 Rh2 3.1485(4) . ?
Rh2 N3 2.074(3) . ?
Rh2 N6 2.083(3) . ?
Rh2 N2 2.164(3) . ?
Rh2 C24 2.174(4) . ?
Rh2 N5 2.183(3) . ?
Rh2 C23 2.196(4) . ?
Rh2 C28 2.198(4) . ?
Rh2 C27 2.205(4) . ?
Cl3 C9 1.736(4) . ?
Cl4 C20 1.748(4) . ?
C19 C18 1.378(5) . ?
C19 C20 1.379(5) . ?
C19 H19 0.9300 . ?
C18 C17 1.391(5) . ?
C18 H18 0.9300 . ?
C17 C22 1.386(5) . ?
C17 N6 1.442(4) . ?
C22 C21 1.380(5) . ?
C22 H22 0.9300 . ?
C21 C20 1.384(5) . ?
C21 H21 0.9300 . ?
N1 C1 1.339(5) . ?
N1 C5 1.356(5) . ?
C5 N2 1.389(5) . ?
C5 C4 1.396(5) . ?
C1 C2 1.373(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.386(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.375(5) . ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?
N4 C12 1.348(5) . ?
N4 C16 1.352(5) . ?
C16 C15 1.397(5) . ?
C16 N5 1.398(5) . ?
C15 C14 1.373(5) . ?
C15 H15 0.9300 . ?
C12 C13 1.374(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.392(5) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C10 C9 1.374(5) . ?
C10 C11 1.381(5) . ?
C10 H10 0.9300 . ?
C7 C8 1.389(5) . ?
C7 C6 1.390(5) . ?
C7 H7 0.9300 . ?
C6 C11 1.382(5) . ?
C6 N3 1.429(4) . ?
C11 H11 0.9300 . ?
C8 C9 1.378(5) . ?
C8 H8 0.9300 . ?
C27 C28 1.390(6) . ?
C27 C26 1.516(6) . ?
C27 H27 0.9800 . ?
C28 C29 1.511(6) . ?
C28 H28 0.9800 . ?
C23 C24 1.383(6) . ?
C23 C30 1.525(6) . ?
C23 H23 0.9800 . ?
C29 C30 1.525(6) . ?
C29 H29B 0.9700 . ?
C29 H29A 0.9700 . ?
C24 C25 1.509(6) . ?
C24 H24 0.9800 . ?
C26 C25 1.527(6) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
N6 N5 1.400(4) . ?
N3 N2 1.412(4) . ?
O1 C31 1.413(5) . ?
O1 H1A 0.8200 . ?
C31 H31A 0.9600 . ?
C31 H31C 0.9600 . ?
C31 H31B 0.9600 . ?
O1A O1C 1.255(9) 3_777 ?
O1B O1C 1.2113 . ?
O1C O1A 1.255(8) 3_777 ?

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 N4 168.55(12) . . ?
N1 Rh1 N6 91.06(12) . . ?
N4 Rh1 N6 80.11(12) . . ?
N1 Rh1 N3 79.87(12) . . ?
N4 Rh1 N3 91.51(12) . . ?
N6 Rh1 N3 81.22(12) . . ?
N1 Rh1 Cl2 90.96(8) . . ?
N4 Rh1 Cl2 97.13(9) . . ?
N6 Rh1 Cl2 174.04(9) . . ?
N3 Rh1 Cl2 93.63(9) . . ?
N1 Rh1 Cl1 97.02(9) . . ?
N4 Rh1 Cl1 90.84(9) . . ?
N6 Rh1 Cl1 93.55(9) . . ?
N3 Rh1 Cl1 173.81(8) . . ?
Cl2 Rh1 Cl1 91.76(3) . . ?
N1 Rh1 Rh2 84.93(8) . . ?
N4 Rh1 Rh2 83.62(8) . . ?
N6 Rh1 Rh2 40.74(8) . . ?
N3 Rh1 Rh2 40.49(8) . . ?
Cl2 Rh1 Rh2 133.97(3) . . ?
Cl1 Rh1 Rh2 134.26(3) . . ?
N3 Rh2 N6 79.57(11) . . ?
N3 Rh2 N2 38.84(11) . . ?
N6 Rh2 N2 93.33(11) . . ?
N3 Rh2 C24 105.20(14) . . ?
N6 Rh2 C24 138.02(16) . . ?
N2 Rh2 C24 116.77(15) . . ?
N3 Rh2 N5 95.15(11) . . ?
N6 Rh2 N5 38.23(11) . . ?
N2 Rh2 N5 125.07(11) . . ?
C24 Rh2 N5 100.25(16) . . ?
N3 Rh2 C23 95.55(14) . . ?
N6 Rh2 C23 171.88(14) . . ?
N2 Rh2 C23 86.71(15) . . ?
C24 Rh2 C23 36.90(17) . . ?
N5 Rh2 C23 137.09(16) . . ?
N3 Rh2 C28 139.00(14) . . ?
N6 Rh2 C28 107.52(13) . . ?
N2 Rh2 C28 100.22(14) . . ?
C24 Rh2 C28 95.75(17) . . ?
N5 Rh2 C28 115.56(14) . . ?
C23 Rh2 C28 80.43(16) . . ?
N3 Rh2 C27 173.90(14) . . ?
N6 Rh2 C27 97.41(14) . . ?
N2 Rh2 C27 136.89(14) . . ?
C24 Rh2 C27 80.62(16) . . ?
N5 Rh2 C27 85.49(14) . . ?
C23 Rh2 C27 88.04(16) . . ?
C28 Rh2 C27 36.82(15) . . ?
N3 Rh2 Rh1 39.79(8) . . ?
N6 Rh2 Rh1 39.79(8) . . ?
N2 Rh2 Rh1 62.63(8) . . ?
C24 Rh2 Rh1 130.09(12) . . ?
N5 Rh2 Rh1 62.52(8) . . ?
C23 Rh2 Rh1 134.84(12) . . ?
C28 Rh2 Rh1 134.16(11) . . ?
C27 Rh2 Rh1 137.07(11) . . ?
C18 C19 C20 119.0(4) . . ?
C18 C19 H19 120.5 . . ?
C20 C19 H19 120.5 . . ?
C19 C18 C17 120.3(3) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C22 C17 C18 119.7(3) . . ?
C22 C17 N6 119.2(3) . . ?
C18 C17 N6 121.1(3) . . ?
C21 C22 C17 120.4(4) . . ?
C21 C22 H22 119.8 . . ?
C17 C22 H22 119.8 . . ?
C22 C21 C20 118.8(4) . . ?
C22 C21 H21 120.6 . . ?
C20 C21 H21 120.6 . . ?
C19 C20 C21 121.7(4) . . ?
C19 C20 Cl4 119.2(3) . . ?
C21 C20 Cl4 119.1(3) . . ?
C1 N1 C5 119.9(3) . . ?
C1 N1 Rh1 127.6(3) . . ?
C5 N1 Rh1 112.2(2) . . ?
N1 C5 N2 119.3(3) . . ?
N1 C5 C4 120.7(4) . . ?
N2 C5 C4 119.9(3) . . ?
N1 C1 C2 121.7(4) . . ?
N1 C1 H1 119.2 . . ?
C2 C1 H1 119.2 . . ?
C1 C2 C3 119.0(4) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 H2 120.5 . . ?
C4 C3 C2 119.9(4) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 118.6(4) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
C12 N4 C16 119.2(3) . . ?
C12 N4 Rh1 128.0(3) . . ?
C16 N4 Rh1 112.1(2) . . ?
N4 C16 C15 121.3(3) . . ?
N4 C16 N5 119.4(3) . . ?
C15 C16 N5 119.2(3) . . ?
C14 C15 C16 118.9(4) . . ?
C14 C15 H15 120.6 . . ?
C16 C15 H15 120.6 . . ?
N4 C12 C13 121.9(4) . . ?
N4 C12 H12 119.0 . . ?
C13 C12 H12 119.0 . . ?
C12 C13 C14 119.0(4) . . ?
C12 C13 H13 120.5 . . ?
C14 C13 H13 120.5 . . ?
C15 C14 C13 119.6(4) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C9 C10 C11 119.6(4) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
C8 C7 C6 119.9(4) . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C11 C6 C7 119.5(3) . . ?
C11 C6 N3 120.2(3) . . ?
C7 C6 N3 120.3(3) . . ?
C10 C11 C6 120.5(4) . . ?
C10 C11 H11 119.7 . . ?
C6 C11 H11 119.7 . . ?
C9 C8 C7 119.5(4) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C28 C27 C26 124.5(4) . . ?
C28 C27 Rh2 71.3(2) . . ?
C26 C27 Rh2 112.0(3) . . ?
C28 C27 H27 113.8 . . ?
C26 C27 H27 113.8 . . ?
Rh2 C27 H27 113.8 . . ?
C27 C28 C29 126.1(4) . . ?
C27 C28 Rh2 71.9(2) . . ?
C29 C28 Rh2 109.0(3) . . ?
C27 C28 H28 113.9 . . ?
C29 C28 H28 113.9 . . ?
Rh2 C28 H28 113.9 . . ?
C24 C23 C30 123.7(4) . . ?
C24 C23 Rh2 70.7(2) . . ?
C30 C23 Rh2 112.7(3) . . ?
C24 C23 H23 114.1 . . ?
C30 C23 H23 114.1 . . ?
Rh2 C23 H23 114.1 . . ?
C28 C29 C30 113.7(4) . . ?
C28 C29 H29B 108.8 . . ?
C30 C29 H29B 108.8 . . ?
C28 C29 H29A 108.8 . . ?
C30 C29 H29A 108.8 . . ?
H29B C29 H29A 107.7 . . ?
C23 C24 C25 126.4(4) . . ?
C23 C24 Rh2 72.4(3) . . ?
C25 C24 Rh2 109.4(3) . . ?
C23 C24 H24 113.6 . . ?
C25 C24 H24 113.6 . . ?
Rh2 C24 H24 113.6 . . ?
C27 C26 C25 113.2(4) . . ?
C27 C26 H26A 108.9 . . ?
C25 C26 H26A 108.9 . . ?
C27 C26 H26B 108.9 . . ?
C25 C26 H26B 108.9 . . ?
H26A C26 H26B 107.8 . . ?
C23 C30 C29 112.7(4) . . ?
C23 C30 H30A 109.1 . . ?
C29 C30 H30A 109.1 . . ?
C23 C30 H30B 109.1 . . ?
C29 C30 H30B 109.1 . . ?
H30A C30 H30B 107.8 . . ?
C24 C25 C26 113.6(4) . . ?
C24 C25 H25A 108.8 . . ?
C26 C25 H25A 108.8 . . ?
C24 C25 H25B 108.8 . . ?
C26 C25 H25B 108.8 . . ?
H25A C25 H25B 107.7 . . ?
C10 C9 C8 120.9(3) . . ?
C10 C9 Cl3 119.2(3) . . ?
C8 C9 Cl3 119.9(3) . . ?
N5 N6 C17 112.8(3) . . ?
N5 N6 Rh1 112.6(2) . . ?
C17 N6 Rh1 123.8(2) . . ?
N5 N6 Rh2 74.75(18) . . ?
C17 N6 Rh2 123.1(2) . . ?
Rh1 N6 Rh2 99.47(12) . . ?
N2 N3 C6 113.4(3) . . ?
N2 N3 Rh1 112.0(2) . . ?
C6 N3 Rh1 123.6(2) . . ?
N2 N3 Rh2 74.03(18) . . ?
C6 N3 Rh2 123.5(2) . . ?
Rh1 N3 Rh2 99.72(13) . . ?
C16 N5 N6 113.0(3) . . ?
C16 N5 Rh2 112.7(2) . . ?
N6 N5 Rh2 67.02(17) . . ?
C5 N2 N3 112.8(3) . . ?
C5 N2 Rh2 116.1(2) . . ?
N3 N2 Rh2 67.13(17) . . ?
C31 O1 H1A 109.5 . . ?
O1 C31 H31A 109.5 . . ?
O1 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
O1 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31C C31 H31B 109.5 . . ?
O1B O1C O1A 100.3(6) . 3_777 ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        24.69
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.666
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.090

#END===

data_2b_0m
_database_code_depnum_ccdc_archive 'CCDC 781094'
#TrackingRef '- chemcomm.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H14 Cl2 N6 O2 Rh, C F3 O3 S, O'
_chemical_formula_sum            'C23 H14 Cl2 F3 N6 O6 Rh S'
_chemical_formula_weight         733.28

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   10.220(11)
_cell_length_b                   21.14(2)
_cell_length_c                   13.429(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.99(3)
_cell_angle_gamma                90.00
_cell_volume                     2774(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      1.9
_cell_measurement_theta_max      17.5

_exptl_crystal_description       plate
_exptl_crystal_colour            dullgreen
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.756
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2071
_exptl_absorpt_coefficient_mu    0.954
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_correction_T_min  0.5296
_exptl_absorpt_correction_T_max  0.7847
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8365
_diffrn_reflns_av_R_equivalents  0.1320
_diffrn_reflns_av_sigmaI/netI    0.0959
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         1.86
_diffrn_reflns_theta_max         17.50
_reflns_number_total             1758
_reflns_number_gt                1109
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0788P)^2^+32.4256P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constrn
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1758
_refine_ls_number_parameters     349
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1259
_refine_ls_R_factor_gt           0.0754
_refine_ls_wR_factor_ref         0.2026
_refine_ls_wR_factor_gt          0.1761
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_restrained_S_all      1.111
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.78103(19) 0.16616(11) 0.76378(14) 0.0691(10) Uani 1 1 d . . .
Cl2 Cl 0.3186(8) 0.3743(4) 0.4875(6) 0.111(3) Uani 1 1 d . . .
Cl1 Cl 1.2364(7) 0.3035(4) 1.1726(5) 0.108(3) Uani 1 1 d . . .
O1 O 0.9268(15) 0.2307(7) 0.8221(11) 0.076(5) Uani 1 1 d . . .
N6 N 0.7511(19) 0.1863(11) 0.6174(14) 0.064(6) Uani 1 1 d . . .
N3 N 0.814(3) 0.1446(13) 0.9148(16) 0.074(8) Uani 1 1 d . . .
N5 N 0.815(2) 0.1573(10) 0.5611(14) 0.065(6) Uani 1 1 d . . .
N4 N 0.917(2) 0.1089(11) 0.7267(17) 0.073(7) Uani 1 1 d . . .
C5 C 0.651(4) 0.0757(18) 0.853(3) 0.078(9) Uani 1 1 d . . .
N1 N 0.6433(19) 0.0971(9) 0.7550(19) 0.064(6) Uani 1 1 d . . .
N2 N 0.746(3) 0.0993(13) 0.9366(17) 0.062(7) Uani 1 1 d . . .
C6 C 0.909(3) 0.1797(12) 0.975(2) 0.052(7) Uiso 1 1 d . . .
C16 C 0.909(3) 0.1151(14) 0.617(2) 0.066(8) Uiso 1 1 d . . .
C11 C 0.965(3) 0.2263(13) 0.925(3) 0.079(9) Uiso 1 1 d . . .
C18 C 0.604(3) 0.2504(15) 0.4763(19) 0.075(9) Uani 1 1 d . . .
H18 H 0.6448 0.2349 0.4279 0.090 Uiso 1 1 calc R . .
C20 C 0.446(3) 0.3203(14) 0.527(3) 0.081(9) Uani 1 1 d . . .
C21 C 0.490(3) 0.2995(13) 0.623(2) 0.065(8) Uani 1 1 d . . .
H21 H 0.4513 0.3159 0.6725 0.078 Uiso 1 1 calc R . .
C1 C 0.552(3) 0.0724(14) 0.674(3) 0.085(9) Uiso 1 1 d . . .
H1 H 0.5444 0.0883 0.6079 0.102 Uiso 1 1 calc R . .
C17 C 0.649(3) 0.2295(12) 0.582(2) 0.053(7) Uiso 1 1 d . . .
C10 C 1.068(3) 0.2630(14) 0.988(2) 0.083(9) Uani 1 1 d . . .
H10 H 1.1112 0.2934 0.9583 0.100 Uiso 1 1 calc R . .
C15 C 0.997(3) 0.0795(15) 0.579(2) 0.085(9) Uani 1 1 d . . .
H15 H 0.9966 0.0826 0.5095 0.102 Uiso 1 1 calc R . .
C8 C 1.052(3) 0.2083(17) 1.151(2) 0.087(10) Uani 1 1 d . . .
H8 H 1.0805 0.2032 1.2230 0.104 Uiso 1 1 calc R . .
C7 C 0.953(3) 0.1730(15) 1.0882(19) 0.073(8) Uani 1 1 d . . .
H7 H 0.9094 0.1428 1.1181 0.088 Uiso 1 1 calc R . .
C14 C 1.088(3) 0.0385(14) 0.648(3) 0.079(9) Uani 1 1 d . . .
H14 H 1.1476 0.0140 0.6233 0.095 Uiso 1 1 calc R . .
C12 C 1.006(3) 0.0695(15) 0.783(2) 0.077(10) Uani 1 1 d . . .
H12 H 1.0091 0.0661 0.8524 0.092 Uiso 1 1 calc R . .
C13 C 1.093(3) 0.0329(15) 0.750(3) 0.082(10) Uani 1 1 d . . .
H13 H 1.1538 0.0053 0.7943 0.099 Uiso 1 1 calc R . .
C19 C 0.499(3) 0.2937(14) 0.446(2) 0.075(8) Uani 1 1 d . . .
H19 H 0.4627 0.3055 0.3770 0.089 Uiso 1 1 calc R . .
C9 C 1.110(3) 0.2547(15) 1.099(3) 0.081(9) Uani 1 1 d . . .
C2 C 0.464(2) 0.0218(14) 0.684(3) 0.085(10) Uani 1 1 d . . .
H2 H 0.4069 0.0022 0.6256 0.102 Uiso 1 1 calc R . .
C4 C 0.566(4) 0.0267(18) 0.864(3) 0.100(12) Uani 1 1 d . . .
H4 H 0.5774 0.0094 0.9296 0.120 Uiso 1 1 calc R . .
C3 C 0.465(5) 0.003(2) 0.781(4) 0.142(17) Uani 1 1 d . . .
H3 H 0.4003 -0.0255 0.7907 0.171 Uiso 1 1 calc R . .
S1 S 0.7887(8) -0.0648(4) 0.6471(7) 0.086(3) Uani 1 1 d . . .
O4 O 0.7897(17) -0.0424(10) 0.7489(16) 0.125(8) Uani 1 1 d . . .
O5 O 0.9100(17) -0.1003(9) 0.6491(13) 0.095(6) Uani 1 1 d . . .
O3 O 0.7459(19) -0.0206(10) 0.5673(17) 0.119(7) Uani 1 1 d . . .
F1 F 0.5333(17) -0.1024(8) 0.6045(12) 0.114(6) Uani 1 1 d . . .
F2 F 0.6793(18) -0.1712(11) 0.6822(18) 0.158(9) Uani 1 1 d . . .
C24 C 0.660(3) -0.1244(18) 0.617(3) 0.085(10) Uani 1 1 d . . .
F3 F 0.6485(15) -0.1520(8) 0.5257(15) 0.112(5) Uani 1 1 d . . .
O6 O 1.203(2) -0.1173(11) 0.7137(15) 0.144(8) Uani 1 1 d . . .
O2 O 0.6368(15) 0.2339(7) 0.7534(13) 0.066(5) Uiso 1 1 d . . .
C22 C 0.589(3) 0.2552(14) 0.6540(19) 0.068(8) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Rh1 0.0590(14) 0.120(2) 0.0368(13) 0.0006(14) 0.0270(10) 0.0016(15)
Cl2 0.105(6) 0.128(7) 0.095(6) 0.018(5) 0.020(5) 0.017(6)
Cl1 0.092(6) 0.141(8) 0.073(5) -0.020(5) -0.002(5) 0.020(5)
O1 0.091(13) 0.119(16) 0.020(10) 0.017(9) 0.022(9) 0.007(11)
N6 0.037(13) 0.12(2) 0.035(13) 0.007(13) 0.009(11) -0.010(14)
N3 0.087(19) 0.10(2) 0.058(17) 0.015(16) 0.057(16) -0.004(16)
N5 0.061(14) 0.092(18) 0.060(14) -0.014(14) 0.045(13) 0.003(14)
N4 0.034(14) 0.10(2) 0.09(2) 0.021(14) 0.022(12) 0.025(14)
C5 0.06(2) 0.14(3) 0.06(3) 0.05(2) 0.05(2) 0.02(2)
N1 0.074(16) 0.079(17) 0.052(16) -0.014(14) 0.037(13) -0.002(12)
N2 0.046(15) 0.11(2) 0.028(16) 0.002(15) 0.013(14) 0.016(15)
C18 0.024(16) 0.15(3) 0.05(2) 0.037(18) 0.013(14) -0.019(18)
C20 0.08(2) 0.12(3) 0.030(19) 0.02(2) -0.005(18) -0.010(19)
C21 0.07(2) 0.09(2) 0.06(3) 0.007(18) 0.052(18) 0.008(18)
C10 0.06(2) 0.13(3) 0.08(2) 0.01(2) 0.044(18) 0.027(19)
C15 0.050(19) 0.11(3) 0.11(3) -0.02(2) 0.06(2) -0.001(19)
C8 0.06(2) 0.16(3) 0.05(2) 0.02(2) 0.025(19) 0.01(2)
C7 0.08(2) 0.12(3) 0.041(19) 0.022(18) 0.039(16) 0.05(2)
C14 0.04(2) 0.09(3) 0.11(3) -0.03(2) 0.03(2) 0.015(18)
C12 0.05(2) 0.11(3) 0.09(3) -0.04(2) 0.05(2) 0.010(19)
C13 0.05(2) 0.15(3) 0.04(2) -0.018(19) 0.012(17) -0.02(2)
C19 0.06(2) 0.12(3) 0.04(2) 0.017(19) -0.003(18) -0.033(19)
C9 0.08(2) 0.09(3) 0.07(3) -0.03(2) 0.02(2) 0.026(19)
C2 0.048(18) 0.10(3) 0.10(3) -0.07(2) 0.010(18) 0.000(18)
C4 0.07(3) 0.14(3) 0.11(3) 0.07(3) 0.06(3) 0.02(2)
C3 0.10(3) 0.24(5) 0.12(3) 0.04(4) 0.09(3) 0.06(3)
S1 0.060(6) 0.123(8) 0.078(7) -0.006(6) 0.026(5) -0.011(6)
O4 0.093(14) 0.19(2) 0.100(16) -0.065(16) 0.043(12) -0.016(14)
O5 0.052(12) 0.123(17) 0.122(15) -0.019(12) 0.043(11) -0.010(12)
O3 0.101(15) 0.14(2) 0.107(16) 0.043(15) 0.025(13) -0.005(14)
F1 0.067(12) 0.135(16) 0.152(15) -0.018(11) 0.049(11) -0.013(11)
F2 0.111(15) 0.20(2) 0.16(2) 0.081(17) 0.040(13) -0.033(14)
C24 0.05(2) 0.14(3) 0.07(3) -0.01(2) 0.026(19) -0.01(2)
F3 0.103(12) 0.124(16) 0.118(15) -0.016(12) 0.048(11) -0.002(10)
O6 0.120(16) 0.18(2) 0.124(17) -0.011(15) 0.031(13) -0.017(16)
C22 0.046(18) 0.10(2) 0.06(2) 0.014(18) 0.027(16) 0.024(17)

_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 N6 1.946(17) . ?
Rh1 O1 2.003(16) . ?
Rh1 N1 2.01(2) . ?
Rh1 N3 2.01(2) . ?
Rh1 N4 2.01(2) . ?
Rh1 O2 2.030(15) . ?
Cl2 C20 1.69(3) . ?
Cl1 C9 1.72(3) . ?
O1 C11 1.32(3) . ?
N6 N5 1.29(2) . ?
N6 C17 1.36(3) . ?
N3 N2 1.27(2) . ?
N3 C6 1.30(3) . ?
N5 C16 1.36(3) . ?
N4 C12 1.29(3) . ?
N4 C16 1.46(3) . ?
C5 N2 1.35(3) . ?
C5 N1 1.37(3) . ?
C5 C4 1.39(4) . ?
N1 C1 1.32(3) . ?
C6 C11 1.41(3) . ?
C6 C7 1.46(3) . ?
C16 C15 1.38(3) . ?
C11 C10 1.38(3) . ?
C18 C19 1.38(3) . ?
C18 C17 1.43(3) . ?
C18 H18 0.9300 . ?
C20 C21 1.32(3) . ?
C20 C19 1.45(3) . ?
C21 C22 1.35(3) . ?
C21 H21 0.9300 . ?
C1 C2 1.43(3) . ?
C1 H1 0.9300 . ?
C17 C22 1.40(3) . ?
C10 C9 1.43(3) . ?
C10 H10 0.9300 . ?
C15 C14 1.41(3) . ?
C15 H15 0.9300 . ?
C8 C7 1.34(3) . ?
C8 C9 1.43(4) . ?
C8 H8 0.9300 . ?
C7 H7 0.9300 . ?
C14 C13 1.35(3) . ?
C14 H14 0.9300 . ?
C12 C13 1.35(3) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C19 H19 0.9300 . ?
C2 C3 1.36(4) . ?
C2 H2 0.9300 . ?
C4 C3 1.37(4) . ?
C4 H4 0.9300 . ?
C3 H3 0.9300 . ?
S1 O3 1.393(19) . ?
S1 O4 1.443(18) . ?
S1 O5 1.442(17) . ?
S1 C24 1.78(3) . ?
F1 C24 1.34(3) . ?
F2 C24 1.29(3) . ?
C24 F3 1.34(3) . ?
O2 C22 1.36(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N6 Rh1 O1 97.2(6) . . ?
N6 Rh1 N1 101.5(9) . . ?
O1 Rh1 N1 161.2(8) . . ?
N6 Rh1 N3 179.3(10) . . ?
O1 Rh1 N3 82.7(10) . . ?
N1 Rh1 N3 78.6(11) . . ?
N6 Rh1 N4 78.3(9) . . ?
O1 Rh1 N4 91.0(7) . . ?
N1 Rh1 N4 94.1(8) . . ?
N3 Rh1 N4 100.9(9) . . ?
N6 Rh1 O2 83.1(9) . . ?
O1 Rh1 O2 89.4(6) . . ?
N1 Rh1 O2 91.5(6) . . ?
N3 Rh1 O2 97.6(7) . . ?
N4 Rh1 O2 161.3(8) . . ?
C11 O1 Rh1 108.7(16) . . ?
N5 N6 C17 126(2) . . ?
N5 N6 Rh1 122.0(16) . . ?
C17 N6 Rh1 112.2(18) . . ?
N2 N3 C6 130(3) . . ?
N2 N3 Rh1 117.6(19) . . ?
C6 N3 Rh1 112(2) . . ?
N6 N5 C16 113(2) . . ?
C12 N4 C16 118(2) . . ?
C12 N4 Rh1 131.1(19) . . ?
C16 N4 Rh1 111(2) . . ?
N2 C5 N1 120(3) . . ?
N2 C5 C4 121(3) . . ?
N1 C5 C4 119(3) . . ?
C1 N1 C5 119(3) . . ?
C1 N1 Rh1 131(2) . . ?
C5 N1 Rh1 110(2) . . ?
N3 N2 C5 113(2) . . ?
N3 C6 C11 116(3) . . ?
N3 C6 C7 122(3) . . ?
C11 C6 C7 122(3) . . ?
N5 C16 C15 126(3) . . ?
N5 C16 N4 116(3) . . ?
C15 C16 N4 119(3) . . ?
O1 C11 C10 123(3) . . ?
O1 C11 C6 121(3) . . ?
C10 C11 C6 116(3) . . ?
C19 C18 C17 120(2) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C21 C20 C19 121(3) . . ?
C21 C20 Cl2 123(3) . . ?
C19 C20 Cl2 117(3) . . ?
C20 C21 C22 123(2) . . ?
C20 C21 H21 118.7 . . ?
C22 C21 H21 118.7 . . ?
N1 C1 C2 122(3) . . ?
N1 C1 H1 119.0 . . ?
C2 C1 H1 119.1 . . ?
N6 C17 C22 118(3) . . ?
N6 C17 C18 123(3) . . ?
C22 C17 C18 119(3) . . ?
C11 C10 C9 121(3) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C16 C15 C14 118(3) . . ?
C16 C15 H15 121.2 . . ?
C14 C15 H15 121.2 . . ?
C7 C8 C9 115(3) . . ?
C7 C8 H8 122.6 . . ?
C9 C8 H8 122.6 . . ?
C8 C7 C6 123(3) . . ?
C8 C7 H7 118.5 . . ?
C6 C7 H7 118.5 . . ?
C13 C14 C15 123(3) . . ?
C13 C14 H14 118.5 . . ?
C15 C14 H14 118.5 . . ?
N4 C12 C13 126(3) . . ?
N4 C12 H12 116.8 . . ?
C13 C12 H12 116.8 . . ?
C14 C13 C12 116(3) . . ?
C14 C13 H13 121.8 . . ?
C12 C13 H13 121.8 . . ?
C18 C19 C20 118(2) . . ?
C18 C19 H19 121.1 . . ?
C20 C19 H19 121.1 . . ?
C10 C9 C8 123(3) . . ?
C10 C9 Cl1 118(3) . . ?
C8 C9 Cl1 118(3) . . ?
C3 C2 C1 119(3) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
C3 C4 C5 122(4) . . ?
C3 C4 H4 118.9 . . ?
C5 C4 H4 118.9 . . ?
C2 C3 C4 118(4) . . ?
C2 C3 H3 121.2 . . ?
C4 C3 H3 121.2 . . ?
O3 S1 O4 115.0(14) . . ?
O3 S1 O5 115.9(12) . . ?
O4 S1 O5 112.6(12) . . ?
O3 S1 C24 104.8(16) . . ?
O4 S1 C24 104.2(14) . . ?
O5 S1 C24 102.2(15) . . ?
F2 C24 F3 104(3) . . ?
F2 C24 F1 108(3) . . ?
F3 C24 F1 102(2) . . ?
F2 C24 S1 116(2) . . ?
F3 C24 S1 112(2) . . ?
F1 C24 S1 114(3) . . ?
C22 O2 Rh1 110.2(16) . . ?
C21 C22 O2 123(2) . . ?
C21 C22 C17 120(2) . . ?
O2 C22 C17 117(3) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        17.50
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.930
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.107