# Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2005 

data_global

_journal_coden_Cambridge         182

loop_
_publ_author_name
'Jim Collman'
'Richard A Decreau'
'Todd A. Eberspacher'
'Christopher J. Sunderland'
'Hong Wang'

_publ_contact_author_name        'Prof James P Collman'
_publ_contact_author_address     
;
Department of Chemistry
Stanford University
Stauffer II
375 North-South Mall
Stanford
California
94305
UNITED STATES OF AMERICA
;

_publ_contact_author_email       JPC@STANFORD.EDU

_publ_requested_journal          'Chemical Communications'

_publ_section_title              
;
Synthesis and Characterization of RhIII Corroles:
Unusual Reactivity Patterns Observed During Metallation reactions
;

data_hw
_database_code_depnum_ccdc_archive 'CCDC 260307'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
[Rh(III)(5,10,15-trispentafluorophenylcorrolate)(4-methylpyridine)
(3-methylpyridine)].n-hexane
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C49 H22 F15 N6 Rh'
_chemical_formula_sum            'C55 H36 F15 N6 Rh'
_chemical_formula_weight         1168.81

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'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'

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

_cell_length_a                   8.6618(15)
_cell_length_b                   16.427(3)
_cell_length_c                   33.971(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4833.7(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    141(2)
_cell_measurement_reflns_used    5048
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      20.85

_exptl_crystal_description       rhombic
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      '1.548 g/cm3'
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2352
_exptl_absorpt_coefficient_mu    0.458
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9303
_exptl_absorpt_correction_T_max  0.9730
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
crystals suitable for X-ray diffraction were grown by vapor
diffusioun of n-hexane into a saturated benzene solution over one week.
;

_diffrn_ambient_temperature      141(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15731
_diffrn_reflns_av_R_equivalents  0.1068
_diffrn_reflns_av_sigmaI/netI    0.1309
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.18
_diffrn_reflns_theta_max         20.85
_reflns_number_total             5048
_reflns_number_gt                3557
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       SMART
_computing_cell_refinement       SAINT
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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^)+(0.0343P)^2^+7.7402P] 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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.47(5)
_refine_ls_number_reflns         5048
_refine_ls_number_parameters     668
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.1050
_refine_ls_R_factor_gt           0.0586
_refine_ls_wR_factor_ref         0.1245
_refine_ls_wR_factor_gt          0.1072
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.008
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.67500(11) 0.88032(5) 0.20023(2) 0.0274(3) Uani 1 1 d . . .
N1 N 0.7305(9) 0.7704(5) 0.1837(2) 0.019(2) Uani 1 1 d U A .
N2 N 0.6304(10) 0.9156(6) 0.1462(2) 0.027(3) Uani 1 1 d . A .
N3 N 0.6242(9) 0.9856(5) 0.2237(3) 0.025(2) Uani 1 1 d U A .
N4 N 0.7254(10) 0.8333(5) 0.2508(2) 0.029(2) Uani 1 1 d U A .
N5 N 0.8950(9) 0.9210(5) 0.1913(3) 0.023(2) Uani 1 1 d . A .
C1 C 0.6880(15) 0.7816(6) 0.1144(3) 0.030(3) Uani 1 1 d . A .
C2 C 0.5932(13) 1.0590(7) 0.1619(4) 0.038(3) Uani 1 1 d . A .
C3 C 0.6813(15) 0.9476(6) 0.2930(3) 0.033(3) Uani 1 1 d . A .
C11 C 0.7623(11) 0.7161(6) 0.2125(3) 0.023(3) Uani 1 1 d U . .
C12 C 0.7807(12) 0.6408(6) 0.1935(3) 0.037(3) Uani 1 1 d U A .
H12A H 0.8052 0.5907 0.2061 0.044 Uiso 1 1 calc R . .
C13 C 0.7574(12) 0.6513(6) 0.1540(3) 0.038(3) Uani 1 1 d U . .
H13A H 0.7629 0.6104 0.1343 0.046 Uiso 1 1 calc R A .
C14 C 0.7234(13) 0.7347(7) 0.1479(3) 0.032(3) Uani 1 1 d U A .
C21 C 0.6452(13) 0.8671(7) 0.1133(3) 0.033(3) Uani 1 1 d . . .
C22 C 0.6317(14) 0.9161(8) 0.0789(3) 0.046(4) Uani 1 1 d . A .
H22A H 0.6373 0.8983 0.0523 0.055 Uiso 1 1 calc R . .
C23 C 0.6089(13) 0.9936(8) 0.0918(3) 0.044(4) Uani 1 1 d . . .
H23A H 0.5957 1.0400 0.0755 0.052 Uiso 1 1 calc R A .
C24 C 0.6081(12) 0.9937(7) 0.1346(3) 0.029(3) Uani 1 1 d . A .
C31 C 0.5984(12) 1.0562(6) 0.2031(4) 0.035(3) Uani 1 1 d U . .
C32 C 0.5807(12) 1.1190(7) 0.2313(3) 0.040(3) Uani 1 1 d U A .
H32A H 0.5568 1.1741 0.2256 0.047 Uiso 1 1 calc R . .
C33 C 0.6028(14) 1.0887(6) 0.2672(4) 0.044(3) Uani 1 1 d U . .
H33A H 0.5961 1.1182 0.2912 0.053 Uiso 1 1 calc R A .
C34 C 0.6384(14) 1.0032(7) 0.2635(3) 0.038(3) Uani 1 1 d U A .
C41 C 0.7249(11) 0.8657(6) 0.2875(3) 0.024(3) Uani 1 1 d U . .
C42 C 0.7685(14) 0.8023(7) 0.3137(3) 0.043(4) Uani 1 1 d U A .
H42A H 0.7810 0.8069 0.3414 0.051 Uiso 1 1 calc R . .
C43 C 0.7896(14) 0.7322(6) 0.2912(3) 0.038(3) Uani 1 1 d U . .
H43A H 0.8171 0.6800 0.3009 0.046 Uiso 1 1 calc R A .
C44 C 0.7630(12) 0.7523(7) 0.2515(3) 0.025(3) Uani 1 1 d U A .
C51 C 0.7026(19) 0.7387(7) 0.0760(3) 0.038(4) Uani 1 1 d . . .
C52 C 0.840(2) 0.7138(7) 0.0627(4) 0.045(4) Uani 1 1 d . A .
C53 C 0.8635(19) 0.6706(8) 0.0280(4) 0.046(4) Uani 1 1 d . . .
C54 C 0.735(3) 0.6512(9) 0.0072(4) 0.055(5) Uani 1 1 d . A .
C55 C 0.593(2) 0.6746(8) 0.0171(4) 0.050(4) Uani 1 1 d . . .
C56 C 0.580(2) 0.7183(8) 0.0527(4) 0.049(4) Uani 1 1 d . A .
F52 F 0.9715(9) 0.7323(4) 0.08167(19) 0.054(2) Uani 1 1 d . . .
F53 F 1.0044(11) 0.6495(4) 0.0153(2) 0.072(3) Uani 1 1 d . A .
F54 F 0.7523(10) 0.6109(5) -0.02750(19) 0.089(3) Uani 1 1 d . . .
F55 F 0.4650(10) 0.6566(4) -0.0030(2) 0.072(3) Uani 1 1 d . A .
F56 F 0.4354(10) 0.7385(4) 0.0646(2) 0.061(2) Uani 1 1 d . . .
C61 C 0.6947(18) 0.9799(7) 0.3337(3) 0.038(3) Uani 1 1 d U . .
C62 C 0.8317(19) 0.9963(7) 0.3510(4) 0.050(3) Uani 1 1 d U A .
C63 C 0.846(2) 1.0262(8) 0.3898(4) 0.061(4) Uani 1 1 d U . .
C64 C 0.714(2) 1.0377(9) 0.4098(4) 0.065(5) Uani 1 1 d U A .
C65 C 0.5751(19) 1.0237(8) 0.3950(4) 0.048(4) Uani 1 1 d U . .
C66 C 0.5674(19) 0.9937(7) 0.3558(4) 0.047(3) Uani 1 1 d U A .
F62 F 0.9662(9) 0.9840(5) 0.3311(2) 0.069(2) Uani 1 1 d . . .
F63 F 0.9871(11) 1.0385(5) 0.4050(2) 0.086(3) Uani 1 1 d . A .
F64 F 0.7260(10) 1.0660(4) 0.4474(2) 0.086(3) Uani 1 1 d . . .
F65 F 0.4455(10) 1.0356(4) 0.41575(19) 0.066(2) Uani 1 1 d . A .
F66 F 0.4245(9) 0.9779(4) 0.34178(18) 0.0497(19) Uani 1 1 d . . .
C71 C 0.5880(18) 1.1412(7) 0.1434(3) 0.040(3) Uani 1 1 d . . .
C72 C 0.4609(17) 1.1724(9) 0.1243(3) 0.040(4) Uani 1 1 d . A .
C73 C 0.467(2) 1.2479(10) 0.1067(4) 0.053(4) Uani 1 1 d . . .
C74 C 0.598(2) 1.2932(9) 0.1074(4) 0.059(4) Uani 1 1 d . A .
C75 C 0.722(2) 1.2671(10) 0.1269(5) 0.073(5) Uani 1 1 d . . .
C76 C 0.715(2) 1.1880(9) 0.1449(4) 0.064(5) Uani 1 1 d . A .
F72 F 0.3331(10) 1.1285(5) 0.12173(17) 0.0649(19) Uani 1 1 d . . .
F73 F 0.3368(12) 1.2746(5) 0.0878(2) 0.085(3) Uani 1 1 d . A .
F74 F 0.5961(11) 1.3661(4) 0.0903(2) 0.095(3) Uani 1 1 d . . .
F75 F 0.8495(14) 1.3111(6) 0.1288(3) 0.126(4) Uani 1 1 d . A .
F76 F 0.8454(11) 1.1645(4) 0.1629(3) 0.094(3) Uani 1 1 d . . .
C81 C 0.9662(15) 0.9656(7) 0.2185(3) 0.034(3) Uani 1 1 d . . .
H81A H 0.9132 0.9766 0.2424 0.041 Uiso 1 1 calc R A .
C82 C 1.1129(16) 0.9967(7) 0.2138(3) 0.044(4) Uani 1 1 d . A .
H82A H 1.1623 1.0255 0.2345 0.053 Uiso 1 1 calc R . .
C83 C 1.1863(17) 0.9847(7) 0.1781(4) 0.044(3) Uani 1 1 d . . .
H83A H 1.2848 1.0083 0.1735 0.053 Uiso 1 1 calc R A .
C84 C 1.1177(15) 0.9391(8) 0.1494(3) 0.039(3) Uani 1 1 d . A .
C85 C 0.9741(16) 0.9082(7) 0.1573(3) 0.035(3) Uani 1 1 d . . .
H85A H 0.9266 0.8755 0.1377 0.042 Uiso 1 1 calc R A .
C86 C 1.1935(16) 0.9228(7) 0.1112(3) 0.058(4) Uani 1 1 d . . .
H86A H 1.1258 0.8889 0.0949 0.087 Uiso 1 1 calc R A .
H86B H 1.2913 0.8943 0.1157 0.087 Uiso 1 1 calc R . .
H86C H 1.2135 0.9744 0.0977 0.087 Uiso 1 1 calc R . .
N6 N 0.4563(7) 0.8395(5) 0.2098(2) 0.033(3) Uiso 0.677(15) 1 d PGD A 1
C91 C 0.3939(12) 0.8560(8) 0.2466(2) 0.042(4) Uiso 0.677(15) 1 d PGD A 1
H91A H 0.4503 0.8877 0.2651 0.050 Uiso 0.677(15) 1 calc PR A 1
C92 C 0.2489(13) 0.8260(10) 0.2565(3) 0.042(4) Uiso 0.677(15) 1 d PGD A 1
H92A H 0.2062 0.8373 0.2817 0.050 Uiso 0.677(15) 1 calc PR A 1
C93 C 0.1663(10) 0.7796(9) 0.2296(4) 0.039(4) Uiso 0.677(15) 1 d PGD A 1
H93A H 0.0672 0.7591 0.2363 0.047 Uiso 0.677(15) 1 calc PR A 1
C94 C 0.2287(12) 0.7631(9) 0.1927(3) 0.038(4) Uiso 0.677(15) 1 d PGD A 1
C95 C 0.3737(11) 0.7931(8) 0.1829(2) 0.033(4) Uiso 0.677(15) 1 d PGD A 1
H95A H 0.4164 0.7818 0.1577 0.040 Uiso 0.677(15) 1 calc PR A 1
C96 C 0.155(2) 0.7135(11) 0.1617(5) 0.060(6) Uiso 0.677(15) 1 d P A 1
H96A H 0.2236 0.7104 0.1388 0.090 Uiso 0.677(15) 1 calc PR A 1
H96B H 0.0570 0.7386 0.1540 0.090 Uiso 0.677(15) 1 calc PR A 1
H96C H 0.1357 0.6585 0.1718 0.090 Uiso 0.677(15) 1 calc PR A 1
N6B N 0.4563(7) 0.8395(5) 0.2098(2) 0.033(3) Uiso 0.323(15) 1 d PD A 2
C91B C 0.366(3) 0.847(2) 0.2430(6) 0.042(4) Uiso 0.323(15) 1 d PD A 2
H91B H 0.4029 0.8773 0.2649 0.050 Uiso 0.323(15) 1 calc PR A 2
C92B C 0.222(3) 0.810(3) 0.2445(8) 0.042(4) Uiso 0.323(15) 1 d PD A 2
C93B C 0.168(3) 0.767(2) 0.2125(9) 0.039(4) Uiso 0.323(15) 1 d PD A 2
H93B H 0.0728 0.7381 0.2142 0.047 Uiso 0.323(15) 1 calc PR A 2
C94B C 0.253(3) 0.764(2) 0.1778(8) 0.038(4) Uiso 0.323(15) 1 d PD A 2
H94A H 0.2152 0.7355 0.1555 0.045 Uiso 0.323(15) 1 calc PR A 2
C95B C 0.395(3) 0.804(2) 0.1764(5) 0.033(4) Uiso 0.323(15) 1 d PD A 2
H95B H 0.4509 0.8062 0.1523 0.040 Uiso 0.323(15) 1 calc PR A 2
C96B C 0.154(5) 0.827(2) 0.2795(10) 0.062(14) Uiso 0.323(15) 1 d P A 2
H96D H 0.0529 0.8000 0.2807 0.092 Uiso 0.323(15) 1 calc PR A 2
H96E H 0.1394 0.8860 0.2821 0.092 Uiso 0.323(15) 1 calc PR A 2
H96F H 0.2190 0.8073 0.3010 0.092 Uiso 0.323(15) 1 calc PR A 2
C1S C 0.460(3) 0.4467(13) -0.0257(7) 0.162(10) Uani 1 1 d . . .
H1SA H 0.4452 0.4883 -0.0460 0.243 Uiso 1 1 calc R . .
H1SB H 0.5641 0.4521 -0.0145 0.243 Uiso 1 1 calc R . .
H1SC H 0.3832 0.4537 -0.0049 0.243 Uiso 1 1 calc R . .
C2S C 0.444(3) 0.3669(16) -0.0430(8) 0.200(13) Uani 1 1 d . . .
H2SA H 0.5196 0.3605 -0.0646 0.240 Uiso 1 1 calc R . .
H2SB H 0.3390 0.3615 -0.0544 0.240 Uiso 1 1 calc R . .
C3S C 0.468(3) 0.3034(15) -0.0141(9) 0.182(13) Uani 1 1 d . . .
H3SA H 0.3990 0.3153 0.0085 0.218 Uiso 1 1 calc R . .
H3SB H 0.5751 0.3087 -0.0044 0.218 Uiso 1 1 calc R . .
C4S C 0.444(3) 0.2174(17) -0.0247(5) 0.145(9) Uani 1 1 d . . .
H4SA H 0.5119 0.2067 -0.0476 0.174 Uiso 1 1 calc R . .
H4SB H 0.3367 0.2132 -0.0345 0.174 Uiso 1 1 calc R . .
C5S C 0.467(3) 0.1470(14) 0.0034(7) 0.158(10) Uani 1 1 d . . .
H5SA H 0.5746 0.1500 0.0133 0.189 Uiso 1 1 calc R . .
H5SB H 0.3983 0.1559 0.0262 0.189 Uiso 1 1 calc R . .
C6S C 0.442(4) 0.0662(13) -0.0102(6) 0.227(19) Uani 1 1 d . . .
H6SA H 0.4640 0.0277 0.0111 0.341 Uiso 1 1 calc R . .
H6SB H 0.5108 0.0550 -0.0325 0.341 Uiso 1 1 calc R . .
H6SC H 0.3346 0.0602 -0.0186 0.341 Uiso 1 1 calc R . .

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 0.0357(5) 0.0189(4) 0.0276(5) 0.0010(5) 0.0003(5) 0.0033(5)
N1 0.023(6) 0.003(4) 0.032(5) 0.002(3) 0.001(4) 0.004(4)
N2 0.041(7) 0.025(6) 0.016(6) 0.011(5) 0.001(5) 0.004(5)
N3 0.027(6) 0.010(4) 0.040(5) -0.007(4) 0.025(5) 0.000(4)
N4 0.055(7) 0.022(4) 0.012(4) 0.013(3) 0.009(4) -0.004(5)
N5 0.026(6) 0.011(5) 0.031(7) 0.017(5) -0.008(5) -0.004(4)
C1 0.051(8) 0.028(7) 0.011(6) -0.008(6) -0.008(7) -0.002(7)
C2 0.034(8) 0.025(8) 0.055(9) -0.003(7) -0.009(7) 0.004(6)
C3 0.049(7) 0.030(7) 0.020(7) 0.007(6) 0.020(7) -0.005(7)
C11 0.031(7) 0.012(5) 0.025(5) 0.005(4) 0.001(5) -0.003(5)
C12 0.061(8) 0.007(4) 0.043(6) 0.003(4) 0.000(7) 0.008(5)
C13 0.063(9) 0.015(5) 0.036(5) -0.010(5) 0.008(6) 0.002(5)
C14 0.043(9) 0.019(5) 0.032(5) -0.007(4) -0.013(6) 0.003(6)
C21 0.037(8) 0.014(7) 0.049(8) -0.002(7) -0.007(7) 0.004(7)
C22 0.078(11) 0.034(9) 0.026(8) 0.010(7) -0.001(7) 0.010(7)
C23 0.072(10) 0.026(9) 0.032(8) 0.004(7) -0.008(7) 0.011(7)
C24 0.039(8) 0.019(8) 0.029(8) 0.013(7) -0.010(6) 0.002(6)
C31 0.044(7) 0.014(5) 0.045(6) -0.007(4) 0.008(7) 0.005(5)
C32 0.055(8) 0.020(5) 0.043(6) -0.009(5) 0.004(6) 0.018(7)
C33 0.071(10) 0.021(6) 0.041(5) -0.008(5) 0.010(7) 0.008(6)
C34 0.056(10) 0.020(5) 0.038(5) -0.008(5) 0.024(7) 0.008(7)
C41 0.026(7) 0.030(5) 0.016(5) 0.006(4) 0.008(4) -0.002(5)
C42 0.076(11) 0.032(6) 0.020(5) 0.012(4) 0.001(6) -0.005(7)
C43 0.059(9) 0.024(5) 0.031(6) 0.014(4) -0.006(6) -0.008(6)
C44 0.029(8) 0.025(5) 0.023(5) 0.012(4) 0.009(5) -0.004(5)
C51 0.064(12) 0.015(7) 0.034(9) 0.010(6) -0.032(9) 0.003(8)
C52 0.087(13) 0.015(7) 0.034(9) -0.003(6) -0.027(10) 0.005(9)
C53 0.071(14) 0.033(8) 0.034(10) 0.001(7) 0.007(9) -0.017(8)
C54 0.103(15) 0.045(11) 0.016(9) -0.001(7) -0.003(9) -0.008(10)
C55 0.094(15) 0.012(9) 0.045(11) 0.006(8) -0.024(11) -0.008(9)
C56 0.075(13) 0.028(9) 0.044(11) 0.006(8) -0.001(10) 0.003(9)
F52 0.070(6) 0.054(5) 0.037(5) 0.005(4) -0.004(4) 0.007(4)
F53 0.098(7) 0.059(6) 0.058(5) -0.003(4) 0.029(5) 0.003(5)
F54 0.179(9) 0.056(5) 0.032(4) -0.008(4) 0.000(4) -0.002(6)
F55 0.111(7) 0.053(6) 0.053(5) 0.000(4) -0.040(5) -0.021(5)
F56 0.083(6) 0.045(5) 0.054(5) -0.007(4) -0.034(5) -0.009(5)
C61 0.060(9) 0.021(7) 0.034(7) -0.005(6) 0.010(6) -0.023(8)
C62 0.067(8) 0.030(8) 0.054(8) -0.014(6) 0.012(8) -0.036(9)
C63 0.071(11) 0.047(9) 0.064(9) -0.007(7) -0.015(8) -0.030(9)
C64 0.103(13) 0.052(10) 0.039(9) -0.003(8) 0.010(7) -0.013(10)
C65 0.081(11) 0.015(8) 0.048(8) 0.005(7) 0.017(8) 0.020(8)
C66 0.074(9) 0.021(8) 0.047(8) 0.004(7) 0.013(7) 0.009(8)
F62 0.073(6) 0.084(6) 0.051(5) -0.020(5) 0.002(5) -0.034(5)
F63 0.095(7) 0.113(8) 0.050(5) -0.009(5) -0.005(5) -0.055(6)
F64 0.145(9) 0.074(6) 0.040(5) -0.019(4) 0.006(5) -0.019(5)
F65 0.107(7) 0.041(5) 0.050(5) -0.007(4) 0.032(5) 0.020(5)
F66 0.068(6) 0.036(4) 0.044(4) 0.002(4) 0.014(4) 0.008(4)
C71 0.076(11) 0.014(9) 0.031(8) 0.007(6) -0.013(8) 0.009(8)
C72 0.046(10) 0.046(10) 0.029(8) 0.009(7) -0.007(7) -0.005(8)
C73 0.078(14) 0.056(12) 0.026(9) -0.005(9) 0.008(9) 0.032(11)
C74 0.105(16) 0.027(11) 0.043(10) -0.002(8) 0.008(10) 0.013(11)
C75 0.123(18) 0.033(11) 0.064(11) 0.007(9) -0.015(11) -0.019(11)
C76 0.077(14) 0.045(11) 0.070(11) 0.010(9) -0.042(9) -0.005(10)
F72 0.065(5) 0.075(5) 0.055(4) 0.020(4) 0.005(5) 0.021(6)
F73 0.116(8) 0.081(6) 0.056(5) 0.031(4) 0.006(6) 0.043(6)
F74 0.211(10) 0.020(5) 0.055(5) 0.009(4) 0.022(5) 0.016(6)
F75 0.182(12) 0.075(7) 0.121(8) 0.036(6) -0.046(8) -0.085(8)
F76 0.089(7) 0.065(6) 0.128(7) 0.039(5) -0.025(6) -0.050(5)
C81 0.032(9) 0.044(9) 0.026(7) 0.007(7) 0.011(6) -0.003(7)
C82 0.061(11) 0.040(9) 0.031(9) -0.013(6) -0.002(7) -0.014(8)
C83 0.059(10) 0.032(8) 0.041(8) 0.005(7) -0.001(9) 0.004(8)
C84 0.047(10) 0.047(9) 0.022(8) 0.006(7) 0.014(7) 0.002(7)
C85 0.059(10) 0.026(8) 0.020(8) 0.012(6) 0.007(7) 0.013(7)
C86 0.061(10) 0.069(9) 0.044(8) 0.002(7) 0.019(8) 0.001(9)
C1S 0.21(3) 0.074(17) 0.20(2) 0.016(17) -0.04(2) -0.026(17)
C2S 0.23(3) 0.10(2) 0.27(3) 0.09(2) -0.09(2) -0.04(2)
C3S 0.16(3) 0.081(19) 0.30(4) 0.00(2) -0.05(2) -0.039(18)
C4S 0.15(2) 0.20(3) 0.084(14) 0.071(18) -0.007(14) 0.01(2)
C5S 0.20(2) 0.14(2) 0.132(19) 0.025(19) -0.067(18) -0.010(19)
C6S 0.52(6) 0.071(17) 0.095(17) -0.034(14) -0.07(2) 0.04(2)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 N4 1.933(8) . ?
Rh1 N1 1.950(8) . ?
Rh1 N3 1.955(8) . ?
Rh1 N2 1.963(8) . ?
Rh1 N6 2.036(6) . ?
Rh1 N5 2.042(8) . ?
N1 C14 1.352(12) . ?
N1 C11 1.354(11) . ?
N2 C24 1.356(13) . ?
N2 C21 1.378(12) . ?
N3 C31 1.374(13) . ?
N3 C34 1.386(13) . ?
N4 C41 1.356(12) . ?
N4 C44 1.370(12) . ?
N5 C81 1.332(13) . ?
N5 C85 1.358(13) . ?
C1 C14 1.410(13) . ?
C1 C21 1.452(14) . ?
C1 C51 1.487(15) . ?
C2 C31 1.402(16) . ?
C2 C24 1.424(15) . ?
C2 C71 1.489(16) . ?
C3 C34 1.406(14) . ?
C3 C41 1.411(14) . ?
C3 C61 1.486(14) . ?
C11 C12 1.405(13) . ?
C11 C44 1.452(13) . ?
C12 C13 1.370(14) . ?
C13 C14 1.415(14) . ?
C21 C22 1.425(14) . ?
C22 C23 1.360(14) . ?
C23 C24 1.455(14) . ?
C31 C32 1.417(14) . ?
C32 C33 1.330(14) . ?
C33 C34 1.443(14) . ?
C41 C42 1.421(13) . ?
C42 C43 1.395(14) . ?
C43 C44 1.406(14) . ?
C51 C52 1.337(18) . ?
C51 C56 1.366(18) . ?
C52 F52 1.344(15) . ?
C52 C53 1.390(16) . ?
C53 F53 1.340(15) . ?
C53 C54 1.356(18) . ?
C54 C55 1.336(18) . ?
C54 F54 1.361(15) . ?
C55 F55 1.332(17) . ?
C55 C56 1.410(18) . ?
C56 F56 1.356(14) . ?
C61 C62 1.351(17) . ?
C61 C66 1.352(17) . ?
C62 F62 1.361(15) . ?
C62 C63 1.413(17) . ?
C63 C64 1.34(2) . ?
C63 F63 1.344(16) . ?
C64 C65 1.33(2) . ?
C64 F64 1.366(15) . ?
C65 F65 1.341(15) . ?
C65 C66 1.422(18) . ?
C66 F66 1.351(15) . ?
C71 C76 1.344(17) . ?
C71 C72 1.378(16) . ?
C72 F72 1.325(13) . ?
C72 C73 1.377(18) . ?
C73 C74 1.357(19) . ?
C73 F73 1.374(16) . ?
C74 F74 1.331(15) . ?
C74 C75 1.33(2) . ?
C75 F75 1.320(18) . ?
C75 C76 1.436(19) . ?
C76 F76 1.341(14) . ?
C81 C82 1.379(15) . ?
C82 C83 1.383(15) . ?
C83 C84 1.365(15) . ?
C84 C85 1.370(15) . ?
C84 C86 1.479(14) . ?
N6 C91 1.3900 . ?
N6 C95 1.3900 . ?
C91 C92 1.3900 . ?
C92 C93 1.3900 . ?
C93 C94 1.3900 . ?
C94 C95 1.3900 . ?
C94 C96 1.478(18) . ?
C91B C92B 1.388(10) . ?
C92B C96B 1.36(4) . ?
C92B C93B 1.386(10) . ?
C93B C94B 1.390(10) . ?
C94B C95B 1.395(10) . ?
C1S C2S 1.44(3) . ?
C2S C3S 1.45(3) . ?
C3S C4S 1.47(3) . ?
C4S C5S 1.51(2) . ?
C5S C6S 1.42(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
N4 Rh1 N1 80.2(3) . . ?
N4 Rh1 N3 92.4(4) . . ?
N1 Rh1 N3 172.6(4) . . ?
N4 Rh1 N2 173.2(4) . . ?
N1 Rh1 N2 93.0(4) . . ?
N3 Rh1 N2 94.4(4) . . ?
N4 Rh1 N6 86.3(3) . . ?
N1 Rh1 N6 88.3(3) . . ?
N3 Rh1 N6 91.0(3) . . ?
N2 Rh1 N6 93.6(3) . . ?
N4 Rh1 N5 93.0(3) . . ?
N1 Rh1 N5 91.7(3) . . ?
N3 Rh1 N5 88.9(3) . . ?
N2 Rh1 N5 87.0(3) . . ?
N6 Rh1 N5 179.3(3) . . ?
C14 N1 C11 111.9(8) . . ?
C14 N1 Rh1 130.5(7) . . ?
C11 N1 Rh1 116.9(6) . . ?
C24 N2 C21 108.9(8) . . ?
C24 N2 Rh1 125.4(8) . . ?
C21 N2 Rh1 124.7(7) . . ?
C31 N3 C34 109.6(9) . . ?
C31 N3 Rh1 125.0(7) . . ?
C34 N3 Rh1 124.2(7) . . ?
C41 N4 C44 111.4(8) . . ?
C41 N4 Rh1 131.3(7) . . ?
C44 N4 Rh1 117.3(7) . . ?
C81 N5 C85 116.2(10) . . ?
C81 N5 Rh1 120.6(8) . . ?
C85 N5 Rh1 123.1(8) . . ?
C14 C1 C21 127.2(9) . . ?
C14 C1 C51 115.5(9) . . ?
C21 C1 C51 117.3(9) . . ?
C31 C2 C24 128.4(10) . . ?
C31 C2 C71 116.8(11) . . ?
C24 C2 C71 114.4(11) . . ?
C34 C3 C41 126.6(9) . . ?
C34 C3 C61 116.9(9) . . ?
C41 C3 C61 116.2(9) . . ?
N1 C11 C12 105.8(9) . . ?
N1 C11 C44 113.0(8) . . ?
C12 C11 C44 141.2(10) . . ?
C13 C12 C11 108.8(9) . . ?
C12 C13 C14 107.2(10) . . ?
N1 C14 C1 119.9(9) . . ?
N1 C14 C13 106.3(9) . . ?
C1 C14 C13 133.8(10) . . ?
N2 C21 C22 109.3(9) . . ?
N2 C21 C1 124.2(10) . . ?
C22 C21 C1 126.0(10) . . ?
C23 C22 C21 106.1(10) . . ?
C22 C23 C24 108.8(11) . . ?
N2 C24 C2 122.5(10) . . ?
N2 C24 C23 106.8(10) . . ?
C2 C24 C23 130.7(11) . . ?
N3 C31 C2 122.9(10) . . ?
N3 C31 C32 106.6(11) . . ?
C2 C31 C32 130.4(11) . . ?
C33 C32 C31 109.4(11) . . ?
C32 C33 C34 108.4(11) . . ?
N3 C34 C3 125.6(9) . . ?
N3 C34 C33 105.6(10) . . ?
C3 C34 C33 128.8(10) . . ?
N4 C41 C3 119.8(9) . . ?
N4 C41 C42 106.8(9) . . ?
C3 C41 C42 133.4(9) . . ?
C43 C42 C41 107.1(9) . . ?
C42 C43 C44 108.1(10) . . ?
N4 C44 C43 106.5(9) . . ?
N4 C44 C11 112.4(9) . . ?
C43 C44 C11 141.1(10) . . ?
C52 C51 C56 115.0(13) . . ?
C52 C51 C1 121.1(12) . . ?
C56 C51 C1 123.8(15) . . ?
C51 C52 F52 121.5(11) . . ?
C51 C52 C53 125.0(15) . . ?
F52 C52 C53 113.4(16) . . ?
F53 C53 C54 121.2(14) . . ?
F53 C53 C52 122.6(15) . . ?
C54 C53 C52 116.2(15) . . ?
C55 C54 C53 124.0(15) . . ?
C55 C54 F54 117.4(15) . . ?
C53 C54 F54 118.4(17) . . ?
F55 C55 C54 124.9(15) . . ?
F55 C55 C56 119.2(17) . . ?
C54 C55 C56 115.8(15) . . ?
F56 C56 C51 119.1(13) . . ?
F56 C56 C55 116.8(15) . . ?
C51 C56 C55 124.1(16) . . ?
C62 C61 C66 116.2(13) . . ?
C62 C61 C3 123.0(12) . . ?
C66 C61 C3 120.8(13) . . ?
C61 C62 F62 120.4(11) . . ?
C61 C62 C63 123.4(15) . . ?
F62 C62 C63 116.1(14) . . ?
C64 C63 F63 123.9(14) . . ?
C64 C63 C62 116.7(16) . . ?
F63 C63 C62 119.4(15) . . ?
C65 C64 C63 123.8(16) . . ?
C65 C64 F64 118.8(15) . . ?
C63 C64 F64 117.4(16) . . ?
C64 C65 F65 122.4(14) . . ?
C64 C65 C66 117.2(15) . . ?
F65 C65 C66 120.4(14) . . ?
F66 C66 C61 121.3(13) . . ?
F66 C66 C65 116.0(13) . . ?
C61 C66 C65 122.7(15) . . ?
C76 C71 C72 117.3(12) . . ?
C76 C71 C2 118.6(12) . . ?
C72 C71 C2 124.1(13) . . ?
F72 C72 C73 119.8(14) . . ?
F72 C72 C71 119.7(13) . . ?
C73 C72 C71 120.5(14) . . ?
C74 C73 F73 121.5(16) . . ?
C74 C73 C72 121.4(15) . . ?
F73 C73 C72 117.2(16) . . ?
F74 C74 C75 121.3(17) . . ?
F74 C74 C73 118.2(17) . . ?
C75 C74 C73 120.3(15) . . ?
F75 C75 C74 121.4(15) . . ?
F75 C75 C76 120.6(18) . . ?
C74 C75 C76 118.0(16) . . ?
F76 C76 C71 122.7(13) . . ?
F76 C76 C75 114.8(16) . . ?
C71 C76 C75 122.5(14) . . ?
N5 C81 C82 123.3(11) . . ?
C81 C82 C83 118.2(12) . . ?
C84 C83 C82 120.3(13) . . ?
C83 C84 C85 117.3(11) . . ?
C83 C84 C86 122.2(13) . . ?
C85 C84 C86 120.5(12) . . ?
N5 C85 C84 124.6(11) . . ?
C91 N6 C95 120.0 . . ?
C91 N6 Rh1 116.2(5) . . ?
C95 N6 Rh1 123.7(5) . . ?
N6 C91 C92 120.0 . . ?
C93 C92 C91 120.0 . . ?
C92 C93 C94 120.0 . . ?
C95 C94 C93 120.0 . . ?
C95 C94 C96 114.4(11) . . ?
C93 C94 C96 125.6(11) . . ?
C94 C95 N6 120.0 . . ?
C96B C92B C93B 130(2) . . ?
C96B C92B C91B 110(2) . . ?
C93B C92B C91B 119.9(13) . . ?
C92B C93B C94B 120.2(12) . . ?
C93B C94B C95B 118.9(12) . . ?
C1S C2S C3S 111(2) . . ?
C2S C3S C4S 120(2) . . ?
C3S C4S C5S 124(2) . . ?
C6S C5S C4S 119(2) . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        20.85
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.418
_refine_diff_density_min         -0.650
_refine_diff_density_rms         0.084