Supplementary Material (ESI) for Dalton Transactions
This journal is (c) The Royal Society of Chemistry 2001


data_global

_journal_coden_Cambridge      186

_publ_requested_journal       'Dalton Transactions'

loop_
_publ_author_name
'Connelly, N.'
'Emslie, David J. H.'
'Hayward, Owen D.'
'Orpen, A.'
'Quayle, Michael J.'

_publ_contact_author_name     	'Prof N Connelly'  
_publ_contact_author_address 
;
Prof N Connelly
School of Chemistry
University of Bristol
Bristol
BS8  1TS
UNITED KINGDOM
;

data_2

_database_code_CSD	155162


_audit_creation_method            SHELXL 
_chemical_name_systematic 
; 
? 
; 
_chemical_name_common             ? 
_chemical_formula_moiety          ? 
_chemical_formula_structural      '[Rh(PPh3)(Tp)(CO)(O2C6Cl4)](CH2Cl2)2'
_chemical_formula_analytical      ? 
_chemical_formula_sum             'C42 H41 B Cl8 N6 O3 P Rh' 
_chemical_formula_weight          1106.10 
_chemical_melting_point           ? 
_chemical_compound_source         ? 

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' 
'P'  'P'   0.1023   0.0942 
'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            triclinic 
_symmetry_space_group_name_H-M    P-1

loop_ 
_symmetry_equiv_pos_as_xyz 
'x, y, z' 
'-x, -y, -z' 

_cell_length_a                    11.7241(11) 
_cell_length_b                    12.302(2) 
_cell_length_c                    18.348(2) 
_cell_angle_alpha                 93.077(9) 
_cell_angle_beta                  103.121(10) 
_cell_angle_gamma                 114.924(8) 
_cell_volume                      2303.5(4) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     173(2) 
_cell_measurement_reflns_used     124 
_cell_measurement_theta_min       5 
_cell_measurement_theta_max       50 

_exptl_crystal_description        plate 
_exptl_crystal_colour             ? 
_exptl_crystal_size_max           0.4 
_exptl_crystal_size_mid           0.4 
_exptl_crystal_size_min           0.15
_exptl_crystal_density_meas       'not measured' 
_exptl_crystal_density_diffrn     1.595 
_exptl_crystal_density_method     ? 
_exptl_crystal_F_000              1120 
_exptl_absorpt_coefficient_mu     0.916 
_exptl_absorpt_correction_type    empirical
_exptl_absorpt_correction_T_min   0.897 
_exptl_absorpt_correction_T_max   0.923 
_exptl_absorpt_process_details    'SADABS (Sheldrick, 1996)'
_exptl_special_details 
; 
? 
; 

_diffrn_ambient_temperature       173(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        'Siemens SMART Area Detector'
_diffrn_measurement_method        '\w rotation with narrow frame' 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         'none' 
_diffrn_reflns_number             24121 
_diffrn_reflns_av_R_equivalents   0.0219 
_diffrn_reflns_av_sigmaI/netI     0.0365 
_diffrn_reflns_limit_h_min        -14 
_diffrn_reflns_limit_h_max        15 
_diffrn_reflns_limit_k_min        -15 
_diffrn_reflns_limit_k_max        15 
_diffrn_reflns_limit_l_min        -23 
_diffrn_reflns_limit_l_max        23 
_diffrn_reflns_theta_min          1.85 
_diffrn_reflns_theta_max          27.53 
_reflns_number_total              10422 
_reflns_number_observed           8742 
_reflns_observed_criterion        >2sigma(I) 

_computing_data_collection        'SMART (Siemens, 1995b)' 
_computing_cell_refinement        'SAINT (Siemens, 1995b)'
_computing_data_reduction         'SAINT (Siemens, 1995b)'
_computing_structure_solution     'SHELXTL (Siemens, 1995a)' 
_computing_structure_refinement   'SHELXTL (Siemens, 1995a)' 
_computing_molecular_graphics     'SHELXTL (Siemens, 1995a)'
_computing_publication_material   'SHELXTL (Siemens, 1995a)'

_refine_special_details 
; 
Refinement on F^2^ for ALL reflections except for 0 with very negative
F^2^ 
or flagged by the user for potential systematic errors.  Weighted
R-factors 
wR and all goodnesses 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 observed
criterion 
of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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 w=1/[\s^2^(Fo^2^)+(0.0491P)^2^]  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     'see text' 
_refine_ls_extinction_method      SHELXL 
_refine_ls_extinction_coef        0.0012(3) 
_refine_ls_extinction_expression 
'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' 
_refine_ls_number_reflns          10422 
_refine_ls_number_parameters      575 
_refine_ls_number_restraints      4 
_refine_ls_R_factor_all           0.0423 
_refine_ls_R_factor_obs           0.0342 
_refine_ls_wR_factor_all          0.0965 
_refine_ls_wR_factor_obs          0.0940 
_refine_ls_goodness_of_fit_all    1.191 
_refine_ls_goodness_of_fit_obs    1.273 
_refine_ls_restrained_S_all       1.192 
_refine_ls_restrained_S_obs       1.274 
_refine_ls_shift/esd_max          0.028 
_refine_ls_shift/esd_mean         0.001 
_refine_diff_density_max    1.243 
_refine_diff_density_min   -1.376 
_refine_diff_density_rms    0.082 

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_thermal_displace_type 
_atom_site_occupancy 
_atom_site_calc_flag 
_atom_site_refinement_flags 
_atom_site_disorder_group 
Rh1 Rh 0.55405(2) 1.15993(2) 0.785505(10) 0.01324(6) Uani 1 d . . 
P1 P 0.54809(6) 1.30555(6) 0.70767(3) 0.01561(13) Uani 1 d . . 
O1 O 0.6052(2) 0.9993(2) 0.69505(10) 0.0246(4) Uani 1 d . . 
O2 O 0.3598(2) 1.0870(2) 0.77522(9) 0.0178(4) Uani 1 d . . 
O3 O 0.4050(2) 0.9708(2) 0.64877(10) 0.0223(4) Uani 1 d . . 
B1 B 0.7607(3) 1.2196(3) 0.94487(15) 0.0176(6) Uani 1 d . . 
H1 H 0.8322(35) 1.2387(31) 1.0006(19) 0.050 Uiso 1 d . . 
N1 N 0.7566(2) 1.2263(2) 0.80633(11) 0.0168(4) Uani 1 d . . 
N2 N 0.8269(2) 1.2396(2) 0.88069(11) 0.0166(4) Uani 1 d . . 
N3 N 0.6561(2) 1.0858(2) 0.92940(11) 0.0173(4) Uani 1 d . . 
N4 N 0.5617(2) 1.0380(2) 0.86073(11) 0.0163(4) Uani 1 d . . 
N5 N 0.6937(2) 1.3024(2) 0.94798(11) 0.0178(4) Uani 1 d . . 
N6 N 0.5787(2) 1.2745(2) 0.89285(11) 0.0164(4) Uani 1 d . . 
C1 C 0.7051(2) 1.4432(2) 0.72954(14) 0.0192(5) Uani 1 d . . 
C2 C 0.7768(3) 1.4936(3) 0.80522(15) 0.0256(6) Uani 1 d . . 
H2A H 0.7488(3) 1.4522(3) 0.84484(15) 0.031 Uiso 1 calc R . 
C3 C 0.8884(3) 1.6035(3) 0.8226(2) 0.0319(7) Uani 1 d . . 
H3A H 0.9363(3) 1.6374(3) 0.8741(2) 0.038 Uiso 1 calc R . 
C4 C 0.9309(3) 1.6646(3) 0.7651(2) 0.0374(7) Uani 1 d . . 
H4A H 1.0070(3) 1.7405(3) 0.7773(2) 0.045 Uiso 1 calc R . 
C5 C 0.8621(3) 1.6146(3) 0.6905(2) 0.0367(7) Uani 1 d . . 
H5A H 0.8916(3) 1.6556(3) 0.6511(2) 0.044 Uiso 1 calc R . 
C6 C 0.7498(3) 1.5045(3) 0.6725(2) 0.0279(6) Uani 1 d . . 
H6A H 0.7031(3) 1.4706(3) 0.6208(2) 0.034 Uiso 1 calc R . 
C7 C 0.4355(2) 1.3669(2) 0.72297(14) 0.0189(5) Uani 1 d . . 
C8 C 0.4792(3) 1.4804(3) 0.7654(2) 0.0263(6) Uani 1 d . . 
H8A H 0.5700(3) 1.5286(3) 0.7888(2) 0.032 Uiso 1 calc R . 
C9 C 0.3897(3) 1.5242(3) 0.7740(2) 0.0347(7) Uani 1 d . . 
H9A H 0.4199(3) 1.6019(3) 0.8035(2) 0.042 Uiso 1 calc R . 
C10 C 0.2582(3) 1.4554(3) 0.7400(2) 0.0325(7) Uani 1 d . . 
H10A H 0.1978(3) 1.4855(3) 0.7462(2) 0.039 Uiso 1 calc R . 
C11 C 0.2134(3) 1.3419(3) 0.6967(2) 0.0280(6) Uani 1 d . . 
H11A H 0.1226(3) 1.2943(3) 0.6730(2) 0.034 Uiso 1 calc R . 
C12 C 0.3019(3) 1.2983(3) 0.68814(14) 0.0225(5) Uani 1 d . . 
H12A H 0.2713(3) 1.2209(3) 0.65824(14) 0.027 Uiso 1 calc R . 
C13 C 0.4974(2) 1.2707(2) 0.60311(13) 0.0188(5) Uani 1 d . . 
C14 C 0.4494(3) 1.3433(3) 0.56241(15) 0.0253(6) Uani 1 d . . 
H14A H 0.4383(3) 1.4050(3) 0.58891(15) 0.030 Uiso 1 calc R . 
C15 C 0.4182(3) 1.3252(3) 0.4835(2) 0.0310(7) Uani 1 d . . 
H15A H 0.3870(3) 1.3756(3) 0.4565(2) 0.037 Uiso 1 calc R . 
C16 C 0.4320(3) 1.2350(3) 0.44404(15) 0.0308(7) Uani 1 d . . 
H16A H 0.4100(3) 1.2230(3) 0.39015(15) 0.037 Uiso 1 calc R . 
C17 C 0.4775(3) 1.1628(3) 0.48283(15) 0.0286(6) Uani 1 d . . 
H17A H 0.4867(3) 1.1003(3) 0.45565(15) 0.034 Uiso 1 calc R . 
C18 C 0.5106(3) 1.1803(2) 0.56212(14) 0.0228(6) Uani 1 d . . 
H18A H 0.5425(3) 1.1298(2) 0.58835(14) 0.027 Uiso 1 calc R . 
C19 C 0.8423(2) 1.2457(2) 0.76450(13) 0.0185(5) Uani 1 d . . 
C20 C 0.9645(2) 1.2702(2) 0.81161(14) 0.0220(5) Uani 1 d . . 
H20A H 1.0417(2) 1.2870(2) 0.79650(14) 0.026 Uiso 1 calc R . 
C21 C 0.9519(2) 1.2653(2) 0.88409(14) 0.0209(5) Uani 1 d . . 
C22 C 0.8128(3) 1.2410(3) 0.68084(14) 0.0254(6) Uani 1 d . . 
H22A H 0.7378(12) 1.2583(17) 0.6631(2) 0.038 Uiso 1 calc R . 
H22B H 0.7921(19) 1.1598(6) 0.65602(15) 0.038 Uiso 1 calc R . 
H22C H 0.8891(7) 1.3018(12) 0.6683(2) 0.038 Uiso 1 calc R . 
C23 C 1.0530(3) 1.2838(3) 0.9565(2) 0.0318(7) Uani 1 d . . 
H23A H 1.0135(3) 1.2743(3) 0.9989(2) 0.048 Uiso 1 calc R . 
H23B H 1.1252(3) 1.3657(3) 0.9652(2) 0.048 Uiso 1 calc R . 
H23C H 1.0863(3) 1.2234(3) 0.9527(2) 0.048 Uiso 1 calc R . 
C24 C 0.4880(2) 0.9210(2) 0.86204(14) 0.0196(5) Uani 1 d . . 
C25 C 0.5348(3) 0.8934(3) 0.9321(2) 0.0253(6) Uani 1 d . . 
H25A H 0.5004(3) 0.8168(3) 0.9483(2) 0.030 Uiso 1 calc R . 
C26 C 0.6399(3) 0.9982(3) 0.97304(14) 0.0220(5) Uani 1 d . . 
C27 C 0.3748(3) 0.8356(2) 0.7975(2) 0.0275(6) Uani 1 d . . 
H27A H 0.3638(3) 0.8792(2) 0.7553(2) 0.041 Uiso 1 calc R . 
H27B H 0.2950(3) 0.8035(2) 0.8143(2) 0.041 Uiso 1 calc R . 
H27C H 0.3917(3) 0.7682(2) 0.7806(2) 0.041 Uiso 1 calc R . 
C28 C 0.7263(3) 1.0200(3) 1.05167(15) 0.0302(6) Uani 1 d . . 
H28A H 0.7930(3) 1.1049(3) 1.06479(15) 0.045 Uiso 1 calc R . 
H28B H 0.7690(3) 0.9663(3) 1.05379(15) 0.045 Uiso 1 calc R . 
H28C H 0.6735(3) 1.0030(3) 1.08783(15) 0.045 Uiso 1 calc R . 
C29 C 0.7032(3) 1.3752(2) 1.00959(13) 0.0202(5) Uani 1 d . . 
C30 C 0.5938(3) 1.3944(2) 0.99476(14) 0.0228(6) Uani 1 d . . 
H30A H 0.5744(3) 1.4433(2) 1.02707(14) 0.027 Uiso 1 calc R . 
C31 C 0.5157(2) 1.3273(2) 0.92196(13) 0.0176(5) Uani 1 d . . 
C32 C 0.8142(3) 1.4170(3) 1.08036(15) 0.0300(6) Uani 1 d . . 
H32A H 0.8775(3) 1.3881(3) 1.07282(15) 0.045 Uiso 1 calc R . 
H32B H 0.7807(3) 1.3842(3) 1.12272(15) 0.045 Uiso 1 calc R . 
H32C H 0.8572(3) 1.5060(3) 1.09185(15) 0.045 Uiso 1 calc R . 
C33 C 0.3795(3) 1.3051(2) 0.88677(14) 0.0220(5) Uani 1 d . . 
H33A H 0.3492(7) 1.2592(15) 0.8352(4) 0.033 Uiso 1 calc R . 
H33B H 0.3759(4) 1.3830(2) 0.8846(10) 0.033 Uiso 1 calc R . 
H33C H 0.3231(4) 1.2582(14) 0.9171(6) 0.033 Uiso 1 calc R . 
C34 C 0.5276(2) 1.0352(2) 0.70289(13) 0.0184(5) Uani 1 d . . 
C35 C 0.2685(2) 1.0262(2) 0.71163(13) 0.0173(5) Uani 1 d . . 
C36 C 0.1385(2) 1.0050(2) 0.70526(14) 0.0205(5) Uani 1 d . . 
C37 C 0.0381(3) 0.9472(3) 0.63861(15) 0.0253(6) Uani 1 d . . 
C38 C 0.0649(3) 0.9057(3) 0.57542(15) 0.0280(6) Uani 1 d . . 
C39 C 0.1901(3) 0.9212(3) 0.58032(14) 0.0254(6) Uani 1 d . . 
C40 C 0.2913(2) 0.9778(2) 0.64797(14) 0.0192(5) Uani 1 d . . 
Cl1 Cl 0.10421(6) 1.05180(7) 0.78448(4) 0.0287(2) Uani 1 d . . 
Cl2 Cl -0.11751(7) 0.92909(8) 0.63359(4) 0.0405(2) Uani 1 d . . 
Cl3 Cl -0.05969(8) 0.83149(9) 0.49265(4) 0.0462(2) Uani 1 d . . 
Cl4 Cl 0.22484(7) 0.86778(8) 0.50348(4) 0.0383(2) Uani 1 d . . 
C50 C 0.2662(6) 0.6343(5) 0.6003(4) 0.048(2) Uani 0.618(9) d PD 1 
H50A H 0.3057(6) 0.7112(5) 0.5807(4) 0.057 Uiso 0.618(9) calc PR 1 
H50B H 0.3322(6) 0.6358(5) 0.6454(4) 0.057 Uiso 0.618(9) calc PR 1 
Cl5 Cl 0.2282(2) 0.5133(2) 0.53122(9) 0.1184(6) Uani 0.618(9) d P 1 
Cl6 Cl 0.12979(13) 0.62637(12) 0.62746(7) 0.0765(3) Uani 0.618(9) d PD 1 
C50' C 0.1274(25) 0.5483(22) 0.5385(11) 0.235(19) Uani 0.382(9) d PD 2 
H50C H 0.0437(25) 0.4731(22) 0.5228(11) 0.281 Uiso 0.382(9) calc PR 2 
H50D H 0.1224(25) 0.6006(22) 0.4999(11) 0.281 Uiso 0.382(9) calc PR 2 
Cl5' Cl 0.2282(2) 0.5133(2) 0.53122(9) 0.1184(6) Uani 0.382(9) d PD 2 
Cl6' Cl 0.12979(13) 0.62637(12) 0.62746(7) 0.0765(3) Uani 0.382(9) d PD 2 
C51 C -0.2143(3) -0.0652(3) 0.8214(2) 0.0291(6) Uani 1 d . . 
H51A H -0.2666(3) -0.0230(3) 0.8304(2) 0.035 Uiso 1 calc R . 
H51B H -0.1630(3) -0.0231(3) 0.7867(2) 0.035 Uiso 1 calc R . 
Cl7 Cl -0.10616(9) -0.05614(9) 0.90829(5) 0.0486(2) Uani 1 d . . 
Cl8 Cl -0.32017(10) -0.21666(8) 0.77791(5) 0.0508(2) Uani 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 0.01351(10) 0.01636(11) 0.01060(10) 0.00130(6) 0.00282(6) 0.00772(8) 
P1 0.0167(3) 0.0180(3) 0.0133(3) 0.0027(2) 0.0036(2) 0.0091(3) 
O1 0.0256(10) 0.0302(11) 0.0217(9) -0.0027(8) 0.0034(7) 0.0182(9) 
O2 0.0145(8) 0.0228(9) 0.0147(8) -0.0008(7) 0.0025(6) 0.0081(7) 
O3 0.0203(9) 0.0258(10) 0.0186(9) -0.0051(7) 0.0018(7) 0.0111(8) 
B1 0.0178(14) 0.0233(15) 0.0135(12) 0.0042(10) 0.0037(10) 0.0109(12) 
N1 0.0171(10) 0.0207(11) 0.0136(9) 0.0030(8) 0.0039(8) 0.0095(9) 
N2 0.0135(10) 0.0216(11) 0.0136(9) 0.0034(8) 0.0022(7) 0.0076(9) 
N3 0.0169(10) 0.0236(11) 0.0124(9) 0.0035(8) 0.0036(8) 0.0100(9) 
N4 0.0158(10) 0.0198(11) 0.0149(10) 0.0037(8) 0.0047(8) 0.0090(9) 
N5 0.0180(11) 0.0207(11) 0.0125(9) 0.0001(8) 0.0025(8) 0.0079(9) 
N6 0.0172(10) 0.0184(11) 0.0130(9) 0.0020(8) 0.0028(8) 0.0083(9) 
C1 0.0191(13) 0.0185(13) 0.0214(12) 0.0040(10) 0.0063(10) 0.0092(10) 
C2 0.0248(14) 0.0269(15) 0.0236(13) 0.0054(11) 0.0047(11) 0.0111(12) 
C3 0.027(2) 0.029(2) 0.0301(15) -0.0008(12) 0.0000(12) 0.0074(13) 
C4 0.025(2) 0.029(2) 0.045(2) 0.0059(14) 0.0072(13) 0.0013(13) 
C5 0.032(2) 0.035(2) 0.040(2) 0.0162(14) 0.0168(13) 0.0077(14) 
C6 0.0259(15) 0.030(2) 0.0248(14) 0.0073(11) 0.0079(11) 0.0092(12) 
C7 0.0206(13) 0.0215(13) 0.0208(12) 0.0082(10) 0.0086(10) 0.0131(11) 
C8 0.0282(15) 0.0233(14) 0.0311(14) 0.0038(11) 0.0101(11) 0.0139(12) 
C9 0.044(2) 0.029(2) 0.043(2) 0.0071(13) 0.0178(14) 0.0244(15) 
C10 0.037(2) 0.042(2) 0.039(2) 0.0176(14) 0.0214(13) 0.030(2) 
C11 0.0248(14) 0.042(2) 0.0263(14) 0.0152(12) 0.0107(11) 0.0204(13) 
C12 0.0250(14) 0.0258(14) 0.0202(12) 0.0078(10) 0.0078(10) 0.0134(12) 
C13 0.0166(12) 0.0225(13) 0.0154(11) 0.0043(9) 0.0034(9) 0.0073(10) 
C14 0.0259(14) 0.031(2) 0.0215(13) 0.0085(11) 0.0063(11) 0.0149(12) 
C15 0.0253(15) 0.045(2) 0.0233(14) 0.0155(12) 0.0046(11) 0.0163(14) 
C16 0.0225(14) 0.045(2) 0.0155(12) 0.0039(12) 0.0025(10) 0.0080(13) 
C17 0.0267(15) 0.035(2) 0.0196(13) -0.0014(11) 0.0067(11) 0.0108(13) 
C18 0.0242(14) 0.0271(14) 0.0179(12) 0.0032(10) 0.0057(10) 0.0122(12) 
C19 0.0193(13) 0.0205(13) 0.0183(12) 0.0039(9) 0.0077(9) 0.0098(10) 
C20 0.0160(13) 0.0266(14) 0.0244(13) 0.0046(10) 0.0084(10) 0.0090(11) 
C21 0.0163(12) 0.0230(13) 0.0220(13) 0.0034(10) 0.0035(10) 0.0083(11) 
C22 0.0241(14) 0.039(2) 0.0170(12) 0.0052(11) 0.0088(10) 0.0160(13) 
C23 0.0169(14) 0.048(2) 0.0277(15) 0.0087(13) 0.0025(11) 0.0132(13) 
C24 0.0189(13) 0.0183(13) 0.0235(13) 0.0048(10) 0.0073(10) 0.0091(11) 
C25 0.0274(14) 0.0246(14) 0.0287(14) 0.0147(11) 0.0124(11) 0.0125(12) 
C26 0.0251(14) 0.0293(15) 0.0195(12) 0.0100(10) 0.0095(10) 0.0170(12) 
C27 0.0264(15) 0.0193(14) 0.0308(15) 0.0030(11) 0.0046(11) 0.0065(12) 
C28 0.034(2) 0.041(2) 0.0214(14) 0.0155(12) 0.0083(11) 0.0204(14) 
C29 0.0245(13) 0.0172(12) 0.0151(12) -0.0006(9) 0.0056(10) 0.0061(11) 
C30 0.0313(15) 0.0203(13) 0.0176(12) -0.0001(10) 0.0080(10) 0.0120(12) 
C31 0.0221(13) 0.0155(12) 0.0167(12) 0.0033(9) 0.0080(9) 0.0084(10) 
C32 0.034(2) 0.031(2) 0.0191(13) -0.0042(11) -0.0011(11) 0.0144(13) 
C33 0.0236(14) 0.0255(14) 0.0214(13) 0.0018(10) 0.0085(10) 0.0144(11) 
C34 0.0194(13) 0.0216(13) 0.0138(11) 0.0030(9) 0.0034(9) 0.0094(11) 
C35 0.0167(12) 0.0158(12) 0.0172(11) 0.0033(9) 0.0026(9) 0.0061(10) 
C36 0.0195(13) 0.0212(13) 0.0201(12) 0.0035(10) 0.0054(10) 0.0085(11) 
C37 0.0149(13) 0.0289(15) 0.0265(14) 0.0049(11) 0.0004(10) 0.0072(11) 
C38 0.0210(14) 0.033(2) 0.0197(13) -0.0005(11) -0.0047(10) 0.0078(12) 
C39 0.0263(14) 0.0284(15) 0.0167(12) -0.0015(10) 0.0018(10) 0.0104(12) 
C40 0.0180(12) 0.0201(13) 0.0177(12) 0.0014(9) 0.0025(9) 0.0082(10) 
Cl1 0.0179(3) 0.0401(4) 0.0265(3) -0.0012(3) 0.0070(2) 0.0118(3) 
Cl2 0.0158(3) 0.0598(5) 0.0373(4) 0.0012(4) 0.0001(3) 0.0133(3) 
Cl3 0.0276(4) 0.0644(6) 0.0258(4) -0.0093(4) -0.0096(3) 0.0118(4) 
Cl4 0.0340(4) 0.0532(5) 0.0185(3) -0.0113(3) 0.0013(3) 0.0158(4) 
C50 0.050(4) 0.040(3) 0.058(4) 0.017(3) 0.024(3) 0.019(3) 
Cl5 0.1335(15) 0.182(2) 0.0803(10) 0.0230(11) 0.0534(10) 0.0960(14) 
Cl6 0.0847(8) 0.0836(9) 0.0866(8) 0.0263(7) 0.0324(7) 0.0553(7) 
C50' 0.279(32) 0.199(25) 0.189(23) -0.066(19) -0.156(23) 0.195(25) 
Cl5' 0.1335(15) 0.182(2) 0.0803(10) 0.0230(11) 0.0534(10) 0.0960(14) 
Cl6' 0.0847(8) 0.0836(9) 0.0866(8) 0.0263(7) 0.0324(7) 0.0553(7) 
C51 0.0234(14) 0.033(2) 0.0319(15) 0.0055(12) 0.0052(11) 0.0144(13) 
Cl7 0.0458(5) 0.0707(6) 0.0323(4) 0.0081(4) 0.0018(3) 0.0333(5) 
Cl8 0.0608(6) 0.0307(4) 0.0489(5) 0.0025(4) 0.0042(4) 0.0153(4) 

_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 C34 1.970(2) . ? 
Rh1 O2 2.022(2) . ? 
Rh1 N1 2.091(2) . ? 
Rh1 N4 2.108(2) . ? 
Rh1 N6 2.247(2) . ? 
Rh1 P1 2.3640(7) . ? 
Rh1 B1 3.164(3) . ? 
P1 C7 1.837(3) . ? 
P1 C1 1.839(3) . ? 
P1 C13 1.843(2) . ? 
P1 C34 3.226(3) . ? 
P1 N6 3.394(2) . ? 
O1 C34 1.199(3) . ? 
O2 C35 1.316(3) . ? 
O3 C40 1.369(3) . ? 
O3 C34 1.409(3) . ? 
B1 N2 1.529(3) . ? 
B1 N5 1.531(4) . ? 
B1 N3 1.545(4) . ? 
N1 C19 1.350(3) . ? 
N1 N2 1.385(3) . ? 
N2 C21 1.348(3) . ? 
N3 C26 1.351(3) . ? 
N3 N4 1.378(3) . ? 
N4 C24 1.336(3) . ? 
N4 N6 2.851(3) . ? 
N5 C29 1.358(3) . ? 
N5 N6 1.383(3) . ? 
N6 C31 1.341(3) . ? 
C1 C6 1.393(4) . ? 
C1 C2 1.399(4) . ? 
C2 C3 1.384(4) . ? 
C3 C4 1.390(4) . ? 
C4 C5 1.377(4) . ? 
C5 C6 1.389(4) . ? 
C7 C8 1.385(4) . ? 
C7 C12 1.395(4) . ? 
C8 C9 1.401(4) . ? 
C9 C10 1.374(5) . ? 
C10 C11 1.390(4) . ? 
C11 C12 1.386(4) . ? 
C13 C18 1.391(4) . ? 
C13 C14 1.406(4) . ? 
C14 C15 1.391(4) . ? 
C15 C16 1.378(4) . ? 
C16 C17 1.370(4) . ? 
C17 C18 1.398(4) . ? 
C19 C20 1.392(3) . ? 
C19 C22 1.487(3) . ? 
C20 C21 1.373(4) . ? 
C21 C23 1.498(3) . ? 
C24 C25 1.398(4) . ? 
C24 C27 1.499(4) . ? 
C25 C26 1.372(4) . ? 
C26 C28 1.499(4) . ? 
C29 C30 1.370(4) . ? 
C29 C32 1.497(4) . ? 
C30 C31 1.412(3) . ? 
C31 C33 1.479(4) . ? 
C35 C36 1.409(4) . ? 
C35 C40 1.411(3) . ? 
C36 C37 1.391(3) . ? 
C36 Cl1 1.725(3) . ? 
C37 C38 1.392(4) . ? 
C37 Cl2 1.722(3) . ? 
C38 C39 1.379(4) . ? 
C38 Cl3 1.730(3) . ? 
C39 C40 1.405(3) . ? 
C39 Cl4 1.724(3) . ? 
C50 Cl5 1.732(6) . ? 
C50 Cl6 1.747(6) . ? 
C50' Cl5' 1.45(2) . ? 
C50' Cl6' 1.84(2) . ? 
C51 Cl8 1.758(3) . ? 
C51 Cl7 1.762(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 
C34 Rh1 O2 91.51(9) . . ? 
C34 Rh1 N1 89.79(9) . . ? 
O2 Rh1 N1 173.86(7) . . ? 
C34 Rh1 N4 87.76(9) . . ? 
O2 Rh1 N4 86.71(8) . . ? 
N1 Rh1 N4 87.34(8) . . ? 
C34 Rh1 N6 169.32(9) . . ? 
O2 Rh1 N6 86.14(7) . . ? 
N1 Rh1 N6 91.48(8) . . ? 
N4 Rh1 N6 81.71(8) . . ? 
C34 Rh1 P1 95.77(7) . . ? 
O2 Rh1 P1 93.34(5) . . ? 
N1 Rh1 P1 92.51(6) . . ? 
N4 Rh1 P1 176.46(6) . . ? 
N6 Rh1 P1 94.76(6) . . ? 
C34 Rh1 B1 122.06(9) . . ? 
O2 Rh1 B1 121.48(7) . . ? 
N1 Rh1 B1 53.12(7) . . ? 
N4 Rh1 B1 52.96(8) . . ? 
N6 Rh1 B1 51.84(7) . . ? 
P1 Rh1 B1 124.44(6) . . ? 
C7 P1 C1 102.33(12) . . ? 
C7 P1 C13 99.85(11) . . ? 
C1 P1 C13 103.56(12) . . ? 
C7 P1 Rh1 112.60(8) . . ? 
C1 P1 Rh1 112.83(8) . . ? 
C13 P1 Rh1 123.08(9) . . ? 
C7 P1 C34 131.74(10) . . ? 
C1 P1 C34 122.88(10) . . ? 
C13 P1 C34 86.15(10) . . ? 
Rh1 P1 C34 37.42(4) . . ? 
C7 P1 N6 83.29(8) . . ? 
C1 P1 N6 93.08(9) . . ? 
C13 P1 N6 161.87(9) . . ? 
Rh1 P1 N6 41.28(4) . . ? 
C34 P1 N6 78.69(6) . . ? 
C35 O2 Rh1 124.16(15) . . ? 
C40 O3 C34 127.2(2) . . ? 
N2 B1 N5 110.9(2) . . ? 
N2 B1 N3 108.1(2) . . ? 
N5 B1 N3 108.8(2) . . ? 
N2 B1 Rh1 69.01(12) . . ? 
N5 B1 Rh1 72.51(12) . . ? 
N3 B1 Rh1 69.54(12) . . ? 
C19 N1 N2 105.9(2) . . ? 
C19 N1 Rh1 136.8(2) . . ? 
N2 N1 Rh1 116.54(14) . . ? 
C21 N2 N1 110.2(2) . . ? 
C21 N2 B1 128.7(2) . . ? 
N1 N2 B1 121.1(2) . . ? 
C26 N3 N4 109.3(2) . . ? 
C26 N3 B1 130.5(2) . . ? 
N4 N3 B1 120.1(2) . . ? 
C24 N4 N3 107.3(2) . . ? 
C24 N4 Rh1 135.3(2) . . ? 
N3 N4 Rh1 117.03(15) . . ? 
C24 N4 N6 142.3(2) . . ? 
N3 N4 N6 77.55(13) . . ? 
Rh1 N4 N6 51.26(6) . . ? 
C29 N5 N6 109.7(2) . . ? 
C29 N5 B1 127.8(2) . . ? 
N6 N5 B1 118.5(2) . . ? 
C31 N6 N5 106.7(2) . . ? 
C31 N6 Rh1 139.7(2) . . ? 
N5 N6 Rh1 113.55(14) . . ? 
C31 N6 N4 138.8(2) . . ? 
N5 N6 N4 86.89(13) . . ? 
Rh1 N6 N4 47.03(6) . . ? 
C31 N6 P1 109.27(15) . . ? 
N5 N6 P1 126.50(14) . . ? 
Rh1 N6 P1 43.96(4) . . ? 
N4 N6 P1 90.98(7) . . ? 
C6 C1 C2 118.8(2) . . ? 
C6 C1 P1 121.3(2) . . ? 
C2 C1 P1 119.8(2) . . ? 
C3 C2 C1 120.2(3) . . ? 
C2 C3 C4 120.5(3) . . ? 
C5 C4 C3 119.6(3) . . ? 
C4 C5 C6 120.4(3) . . ? 
C5 C6 C1 120.5(3) . . ? 
C8 C7 C12 119.1(2) . . ? 
C8 C7 P1 122.3(2) . . ? 
C12 C7 P1 118.6(2) . . ? 
C7 C8 C9 120.1(3) . . ? 
C10 C9 C8 120.3(3) . . ? 
C9 C10 C11 120.1(3) . . ? 
C12 C11 C10 119.7(3) . . ? 
C11 C12 C7 120.7(3) . . ? 
C18 C13 C14 118.0(2) . . ? 
C18 C13 P1 123.4(2) . . ? 
C14 C13 P1 118.5(2) . . ? 
C15 C14 C13 120.3(3) . . ? 
C16 C15 C14 120.7(3) . . ? 
C17 C16 C15 119.8(2) . . ? 
C16 C17 C18 120.4(3) . . ? 
C13 C18 C17 120.8(3) . . ? 
N1 C19 C20 109.6(2) . . ? 
N1 C19 C22 126.1(2) . . ? 
C20 C19 C22 124.3(2) . . ? 
C21 C20 C19 106.8(2) . . ? 
N2 C21 C20 107.5(2) . . ? 
N2 C21 C23 123.4(2) . . ? 
C20 C21 C23 129.1(2) . . ? 
N4 C24 C25 108.9(2) . . ? 
N4 C24 C27 124.3(2) . . ? 
C25 C24 C27 126.8(2) . . ? 
C26 C25 C24 106.8(2) . . ? 
N3 C26 C25 107.7(2) . . ? 
N3 C26 C28 123.1(2) . . ? 
C25 C26 C28 129.2(3) . . ? 
N5 C29 C30 107.8(2) . . ? 
N5 C29 C32 122.6(2) . . ? 
C30 C29 C32 129.4(2) . . ? 
C29 C30 C31 106.4(2) . . ? 
N6 C31 C30 109.2(2) . . ? 
N6 C31 C33 124.5(2) . . ? 
C30 C31 C33 125.8(2) . . ? 
O1 C34 O3 112.6(2) . . ? 
O1 C34 Rh1 126.3(2) . . ? 
O3 C34 Rh1 120.9(2) . . ? 
O1 C34 P1 129.9(2) . . ? 
O3 C34 P1 99.00(14) . . ? 
Rh1 C34 P1 46.81(6) . . ? 
O2 C35 C36 119.5(2) . . ? 
O2 C35 C40 124.1(2) . . ? 
C36 C35 C40 116.4(2) . . ? 
C37 C36 C35 122.8(2) . . ? 
C37 C36 Cl1 119.4(2) . . ? 
C35 C36 Cl1 117.8(2) . . ? 
C36 C37 C38 119.4(2) . . ? 
C36 C37 Cl2 120.4(2) . . ? 
C38 C37 Cl2 120.2(2) . . ? 
C39 C38 C37 119.4(2) . . ? 
C39 C38 Cl3 120.6(2) . . ? 
C37 C38 Cl3 119.9(2) . . ? 
C38 C39 C40 121.3(2) . . ? 
C38 C39 Cl4 120.3(2) . . ? 
C40 C39 Cl4 118.4(2) . . ? 
O3 C40 C39 115.2(2) . . ? 
O3 C40 C35 124.1(2) . . ? 
C39 C40 C35 120.4(2) . . ? 
Cl5 C50 Cl6 112.8(3) . . ? 
Cl5' C50' Cl6' 123.4(9) . . ? 
Cl8 C51 Cl7 111.9(2) . . ? 

loop_ 
_geom_torsion_atom_site_label_1 
_geom_torsion_atom_site_label_2 
_geom_torsion_atom_site_label_3 
_geom_torsion_atom_site_label_4 
_geom_torsion 
_geom_torsion_site_symmetry_1 
_geom_torsion_site_symmetry_2 
_geom_torsion_site_symmetry_3 
_geom_torsion_site_symmetry_4 
_geom_torsion_publ_flag 
Rh1 B1 N2 N1 4.0(2) . . . . ? 
N4 N6 P1 C34 1.27(7) . . . . ? 

#=END

data_4 

_database_code_CSD	155163


_audit_creation_method            SHELXL 
_chemical_name_systematic 
; 
? 
; 
_chemical_name_common             ? 
_chemical_formula_moiety          ? 
_chemical_formula_structural      '[Rh(PPh3)(Tp)(O2C6Cl4)]CH2Cl2'
_chemical_formula_analytical      ? 
_chemical_formula_sum             'C40 H39 B Cl6 N6 O2 P Rh' 
_chemical_formula_weight          993.16 
_chemical_melting_point           ? 
_chemical_compound_source         ? 

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' 
'P'  'P'   0.1023   0.0942 
'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            orthorhombic 
_symmetry_space_group_name_H-M    Pnma

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

_cell_length_a                    21.053(4) 
_cell_length_b                    14.046(4) 
_cell_length_c                    14.439(3) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 90.00 
_cell_volume                      4269.9(17) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     173(2) 
_cell_measurement_reflns_used     224 
_cell_measurement_theta_min       5 
_cell_measurement_theta_max       50 

_exptl_crystal_description        needle 
_exptl_crystal_colour             ? 
_exptl_crystal_size_max           0.4
_exptl_crystal_size_mid           0.1 
_exptl_crystal_size_min           0.1
_exptl_crystal_density_meas       'not measured'
_exptl_crystal_density_diffrn     1.545 
_exptl_crystal_density_method     ? 
_exptl_crystal_F_000              2016 
_exptl_absorpt_coefficient_mu     0.856 
_exptl_absorpt_correction_type    empirical
_exptl_absorpt_process_details    'SADABS (Sheldrick, 1996)'
_exptl_absorpt_correction_T_min   0.743
_exptl_absorpt_correction_T_max   0.900 

_exptl_special_details 
; 
? 
; 

_diffrn_ambient_temperature       173(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        'Siemens SMART Area Detector'
_diffrn_measurement_method        '\w rotation with narrow frame' 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         'none' 
_diffrn_reflns_number             26097 
_diffrn_reflns_av_R_equivalents   0.0905 
_diffrn_reflns_av_sigmaI/netI     0.0684 
_diffrn_reflns_limit_h_min        -23 
_diffrn_reflns_limit_h_max        27 
_diffrn_reflns_limit_k_min        -14 
_diffrn_reflns_limit_k_max        18 
_diffrn_reflns_limit_l_min        -18 
_diffrn_reflns_limit_l_max        16 
_diffrn_reflns_theta_min          1.71 
_diffrn_reflns_theta_max          27.44 
_reflns_number_total              5068 
_reflns_number_observed           3421 
_reflns_observed_criterion        >2sigma(I) 

_computing_data_collection        'SMART (Siemens, 1995b)' 
_computing_cell_refinement        'SAINT (Siemens, 1995b)'
_computing_data_reduction         'SAINT (Siemens, 1995b)'
_computing_structure_solution     'SHELXTL (Siemens, 1995a)' 
_computing_structure_refinement   'SHELXTL (Siemens, 1995a)' 
_computing_molecular_graphics     'SHELXTL (Siemens, 1995a)'
_computing_publication_material   'SHELXTL (Siemens, 1995a)'

_refine_special_details 
; 
Refinement on F^2^ for ALL reflections except for 0 with very negative
F^2^ 
or flagged by the user for potential systematic errors.  Weighted
R-factors 
wR and all goodnesses 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 observed
criterion 
of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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 w=1/[\s^2^(Fo^2^)+(0.0252P)^2^+4.2747P] where 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     'see text' 
_refine_ls_extinction_method      SHELXL 
_refine_ls_extinction_coef        0.00051(9) 
_refine_ls_extinction_expression 
'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' 
_refine_ls_number_reflns          5068 
_refine_ls_number_parameters      285 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0907 
_refine_ls_R_factor_obs           0.0459 
_refine_ls_wR_factor_all          0.0932 
_refine_ls_wR_factor_obs          0.0779 
_refine_ls_goodness_of_fit_all    1.115 
_refine_ls_goodness_of_fit_obs    1.149 
_refine_ls_restrained_S_all       1.115 
_refine_ls_restrained_S_obs       1.149 
_refine_ls_shift/esd_max          0.001 
_refine_ls_shift/esd_mean         0.000 
_refine_diff_density_max    0.568 
_refine_diff_density_min   -0.526 
_refine_diff_density_rms    0.109 


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_thermal_displace_type 
_atom_site_occupancy 
_atom_site_calc_flag 
_atom_site_refinement_flags 
_atom_site_disorder_group 
Rh1 Rh 0.78911(2) 0.2500 0.59525(3) 0.01748(11) Uani 1 d S . 
P1 P 0.83677(6) 0.2500 0.44752(9) 0.0193(3) Uani 1 d S . 
O1 O 0.72069(10) 0.1542(2) 0.5644(2) 0.0205(5) Uani 1 d . . 
N1 N 0.84928(13) 0.1399(2) 0.6351(2) 0.0234(7) Uani 1 d . . 
N2 N 0.89289(13) 0.1606(2) 0.7032(2) 0.0256(7) Uani 1 d . . 
N3 N 0.8138(2) 0.2500 0.7987(3) 0.0270(11) Uani 1 d S . 
N4 N 0.7629(2) 0.2500 0.7377(3) 0.0249(10) Uani 1 d S . 
B1 B 0.8834(3) 0.2500 0.7625(5) 0.0281(15) Uani 1 d S . 
H1 H 0.9147(27) 0.2500 0.8188(40) 0.050 Uiso 1 d S . 
C1 C 0.9221(3) 0.2500 0.4700(4) 0.0336(14) Uani 1 d S . 
C2 C 0.9544(2) 0.1649(4) 0.4840(3) 0.058(2) Uani 1 d . . 
H2A H 0.9337(2) 0.1059(4) 0.4733(3) 0.069 Uiso 1 calc R . 
C3 C 1.0176(2) 0.1666(7) 0.5140(4) 0.109(4) Uani 1 d . . 
H3A H 1.0391(2) 0.1083(7) 0.5256(4) 0.130 Uiso 1 calc R . 
C4 C 1.0487(4) 0.2500 0.5267(6) 0.131(7) Uani 1 d S . 
H4A H 1.0921(4) 0.2500 0.5445(6) 0.158 Uiso 1 calc SR . 
C13 C 0.8228(2) 0.1511(3) 0.3675(2) 0.0245(8) Uani 1 d . . 
C14 C 0.8687(2) 0.1258(4) 0.3021(3) 0.0572(15) Uani 1 d . . 
H14A H 0.9089(2) 0.1567(4) 0.3020(3) 0.069 Uiso 1 calc R . 
C15 C 0.8557(2) 0.0556(4) 0.2372(4) 0.076(2) Uani 1 d . . 
H15A H 0.8875(2) 0.0380(4) 0.1938(4) 0.091 Uiso 1 calc R . 
C16 C 0.7979(2) 0.0114(3) 0.2345(3) 0.0472(12) Uani 1 d . . 
H16A H 0.7897(2) -0.0366(3) 0.1897(3) 0.057 Uiso 1 calc R . 
C17 C 0.7519(2) 0.0366(3) 0.2970(3) 0.0352(10) Uani 1 d . . 
H17A H 0.7117(2) 0.0059(3) 0.2958(3) 0.042 Uiso 1 calc R . 
C18 C 0.7641(2) 0.1071(3) 0.3620(3) 0.0295(9) Uani 1 d . . 
H18A H 0.7314(2) 0.1255(3) 0.4037(3) 0.035 Uiso 1 calc R . 
C19 C 0.8568(2) 0.0470(3) 0.6121(3) 0.0279(9) Uani 1 d . . 
C20 C 0.9066(2) 0.0098(3) 0.6654(3) 0.0350(10) Uani 1 d . . 
H20A H 0.9224(2) -0.0535(3) 0.6632(3) 0.042 Uiso 1 calc R . 
C21 C 0.9282(2) 0.0818(3) 0.7214(3) 0.0330(10) Uani 1 d . . 
C22 C 0.8181(2) -0.0067(3) 0.5437(3) 0.0372(10) Uani 1 d . . 
H22A H 0.7865(2) 0.0358(3) 0.5160(3) 0.056 Uiso 1 calc R . 
H22B H 0.7965(2) -0.0595(3) 0.5750(3) 0.056 Uiso 1 calc R . 
H22C H 0.8458(2) -0.0320(3) 0.4951(3) 0.056 Uiso 1 calc R . 
C23 C 0.9807(2) 0.0808(4) 0.7913(3) 0.0496(13) Uani 1 d . . 
H23A H 0.9844(2) 0.1438(4) 0.8199(3) 0.074 Uiso 1 calc R . 
H23B H 1.0208(2) 0.0646(4) 0.7606(3) 0.074 Uiso 1 calc R . 
H23C H 0.9714(2) 0.0333(4) 0.8392(3) 0.074 Uiso 1 calc R . 
C24 C 0.7100(3) 0.2500 0.7892(4) 0.0349(14) Uani 1 d S . 
C25 C 0.7275(3) 0.2500 0.8830(4) 0.048(2) Uani 1 d S . 
H25A H 0.6994(3) 0.2500 0.9345(4) 0.057 Uiso 1 calc SR . 
C26 C 0.7921(3) 0.2500 0.8866(4) 0.0370(14) Uani 1 d S . 
C27 C 0.6443(2) 0.2500 0.7487(4) 0.047(2) Uani 1 d S . 
H27A H 0.6427(7) 0.2941(28) 0.6962(23) 0.071 Uiso 0.50 calc PR . 
H27B H 0.6137(4) 0.2702(36) 0.7959(11) 0.071 Uiso 0.50 calc PR . 
H27C H 0.6336(10) 0.1857(8) 0.7275(33) 0.071 Uiso 0.50 calc PR . 
C28 C 0.8350(3) 0.2500 0.9706(4) 0.049(2) Uani 1 d S . 
H28A H 0.8114(8) 0.2263(32) 1.0243(8) 0.074 Uiso 0.50 calc PR . 
H28B H 0.8497(18) 0.3150(5) 0.9828(20) 0.074 Uiso 0.50 calc PR . 
H28C H 0.8717(12) 0.2087(27) 0.9590(13) 0.074 Uiso 0.50 calc PR . 
C38 C 0.5609(2) 0.2005(3) 0.4736(2) 0.0271(9) Uani 1 d . . 
C39 C 0.6157(2) 0.1517(3) 0.5017(2) 0.0237(8) Uani 1 d . . 
C40 C 0.66889(15) 0.1995(2) 0.5333(2) 0.0186(7) Uani 1 d . . 
C50 C 0.1327(3) 0.2500 0.2410(5) 0.083(3) Uani 1 d S . 
H50A H 0.1400(3) 0.3069 0.2019(5) 0.100 Uiso 0.50 calc PR . 
H50B H 0.1400(3) 0.1931 0.2019(5) 0.100 Uiso 0.50 calc PR . 
Cl1 Cl 0.61873(5) 0.02795(7) 0.49785(8) 0.0374(3) Uani 1 d . . 
Cl2 Cl 0.49412(4) 0.13803(8) 0.43932(8) 0.0392(3) Uani 1 d . . 
Cl3 Cl 0.05425(9) 0.2500 0.27730(11) 0.0520(5) Uani 1 d S . 
Cl4 Cl 0.18822(9) 0.2500 0.33127(12) 0.0588(5) Uani 1 d S . 

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 0.0177(2) 0.0166(2) 0.0182(2) 0.000 -0.0004(2) 0.000 
P1 0.0209(7) 0.0187(7) 0.0184(7) 0.000 0.0000(6) 0.000 
O1 0.0169(13) 0.0184(13) 0.0263(13) 0.0026(10) -0.0034(10) -0.0023(10) 
N1 0.022(2) 0.026(2) 0.022(2) 0.0039(13) 0.0008(13) 0.0022(14) 
N2 0.018(2) 0.035(2) 0.024(2) 0.0060(14) -0.0028(13) 0.0033(14) 
N3 0.018(2) 0.044(3) 0.019(2) 0.000 -0.002(2) 0.000 
N4 0.019(2) 0.038(3) 0.017(2) 0.000 0.000(2) 0.000 
B1 0.018(3) 0.042(4) 0.024(3) 0.000 -0.007(3) 0.000 
C1 0.022(3) 0.058(4) 0.021(3) 0.000 0.005(2) 0.000 
C2 0.035(3) 0.098(4) 0.041(3) 0.035(3) 0.011(2) 0.023(3) 
C3 0.035(4) 0.236(11) 0.055(4) 0.077(6) 0.021(3) 0.058(5) 
C4 0.018(5) 0.338(24) 0.038(5) 0.000 0.005(4) 0.000 
C13 0.031(2) 0.019(2) 0.023(2) -0.003(2) 0.001(2) -0.001(2) 
C14 0.040(3) 0.072(4) 0.060(3) -0.035(3) 0.016(2) -0.018(3) 
C15 0.052(3) 0.100(5) 0.075(4) -0.061(4) 0.031(3) -0.017(3) 
C16 0.052(3) 0.042(3) 0.047(3) -0.028(2) 0.001(2) 0.000(2) 
C17 0.034(2) 0.035(3) 0.037(2) -0.009(2) -0.007(2) -0.003(2) 
C18 0.026(2) 0.037(2) 0.025(2) -0.008(2) -0.001(2) 0.004(2) 
C19 0.029(2) 0.022(2) 0.032(2) 0.008(2) 0.004(2) 0.004(2) 
C20 0.033(2) 0.030(2) 0.042(3) 0.013(2) 0.007(2) 0.012(2) 
C21 0.022(2) 0.047(3) 0.030(2) 0.015(2) 0.004(2) 0.012(2) 
C22 0.044(3) 0.021(2) 0.047(3) 0.002(2) 0.001(2) 0.006(2) 
C23 0.037(3) 0.065(4) 0.048(3) 0.017(3) -0.009(2) 0.014(2) 
C24 0.023(3) 0.060(4) 0.021(3) 0.000 0.004(3) 0.000 
C25 0.028(3) 0.091(6) 0.024(3) 0.000 0.007(2) 0.000 
C26 0.031(3) 0.060(4) 0.020(3) 0.000 0.003(3) 0.000 
C27 0.018(3) 0.104(6) 0.020(3) 0.000 0.007(2) 0.000 
C28 0.029(3) 0.098(6) 0.020(3) 0.000 -0.003(3) 0.000 
C38 0.017(2) 0.041(2) 0.024(2) 0.002(2) 0.000(2) -0.005(2) 
C39 0.025(2) 0.024(2) 0.022(2) 0.002(2) -0.002(2) -0.005(2) 
C40 0.016(2) 0.025(2) 0.015(2) 0.0018(15) -0.0002(14) 0.0001(15) 
C50 0.069(6) 0.153(10) 0.026(4) 0.000 0.006(4) 0.000 
Cl1 0.0364(6) 0.0232(5) 0.0527(7) 0.0048(5) -0.0099(5) -0.0095(4) 
Cl2 0.0228(5) 0.0479(7) 0.0468(6) 0.0002(5) -0.0059(4) -0.0117(5) 
Cl3 0.0705(12) 0.0401(10) 0.0454(10) 0.000 0.0081(9) 0.000 
Cl4 0.0844(14) 0.0447(11) 0.0474(11) 0.000 -0.0141(10) 0.000 

_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 2.021(2) . ? 
Rh1 O1 2.021(2) 7_565 ? 
Rh1 N1 2.080(3) 7_565 ? 
Rh1 N1 2.080(3) . ? 
Rh1 N4 2.129(4) . ? 
Rh1 P1 2.3574(14) . ? 
Rh1 B1 3.126(6) . ? 
P1 C1 1.827(5) . ? 
P1 C13 1.831(4) 7_565 ? 
P1 C13 1.831(4) . ? 
O1 C40 1.340(4) . ? 
O1 O1 2.691(5) 7_565 ? 
N1 C19 1.355(5) . ? 
N1 N2 1.376(4) . ? 
N2 C21 1.359(5) . ? 
N2 B1 1.533(5) . ? 
N3 C26 1.348(6) . ? 
N3 N4 1.388(5) . ? 
N3 B1 1.556(7) . ? 
N4 C24 1.339(6) . ? 
B1 N2 1.533(5) 7_565 ? 
C1 C2 1.389(5) 7_565 ? 
C1 C2 1.390(5) . ? 
C2 C3 1.399(7) . ? 
C3 C4 1.354(9) . ? 
C4 C3 1.354(9) 7_565 ? 
C13 C18 1.384(5) . ? 
C13 C14 1.398(5) . ? 
C14 C15 1.388(6) . ? 
C15 C16 1.366(6) . ? 
C16 C17 1.370(6) . ? 
C17 C18 1.388(5) . ? 
C19 C20 1.401(5) . ? 
C19 C22 1.487(5) . ? 
C20 C21 1.372(6) . ? 
C21 C23 1.497(5) . ? 
C24 C25 1.403(8) . ? 
C24 C27 1.501(7) . ? 
C25 C26 1.362(8) . ? 
C26 C28 1.512(7) . ? 
C38 C38 1.389(8) 7_565 ? 
C38 C39 1.403(5) . ? 
C38 Cl2 1.729(4) . ? 
C39 C40 1.384(5) . ? 
C39 Cl1 1.740(4) . ? 
C40 C40 1.418(7) 7_565 ? 
C50 Cl3 1.733(7) . ? 
C50 Cl4 1.751(7) . ? 

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 O1 83.49(13) . 7_565 ? 
O1 Rh1 N1 171.90(10) . 7_565 ? 
O1 Rh1 N1 90.00(11) 7_565 7_565 ? 
O1 Rh1 N1 90.00(11) . . ? 
O1 Rh1 N1 171.90(10) 7_565 . ? 
N1 Rh1 N1 96.1(2) 7_565 . ? 
O1 Rh1 N4 91.61(11) . . ? 
O1 Rh1 N4 91.61(10) 7_565 . ? 
N1 Rh1 N4 83.75(11) 7_565 . ? 
N1 Rh1 N4 83.75(11) . . ? 
O1 Rh1 P1 95.96(7) . . ? 
O1 Rh1 P1 95.96(7) 7_565 . ? 
N1 Rh1 P1 89.48(8) 7_565 . ? 
N1 Rh1 P1 89.48(8) . . ? 
N4 Rh1 P1 169.84(12) . . ? 
O1 Rh1 B1 128.54(9) . . ? 
O1 Rh1 B1 128.54(9) 7_565 . ? 
N1 Rh1 B1 53.12(9) 7_565 . ? 
N1 Rh1 B1 53.12(9) . . ? 
N4 Rh1 B1 54.5(2) . . ? 
P1 Rh1 B1 115.38(12) . . ? 
C1 P1 C13 105.7(2) . 7_565 ? 
C1 P1 C13 105.7(2) . . ? 
C13 P1 C13 98.7(2) 7_565 . ? 
C1 P1 Rh1 104.9(2) . . ? 
C13 P1 Rh1 120.20(12) 7_565 . ? 
C13 P1 Rh1 120.20(12) . . ? 
C40 O1 Rh1 109.7(2) . . ? 
C40 O1 O1 61.6(2) . 7_565 ? 
Rh1 O1 O1 48.26(7) . 7_565 ? 
C19 N1 N2 107.4(3) . . ? 
C19 N1 Rh1 136.0(3) . . ? 
N2 N1 Rh1 116.5(2) . . ? 
C21 N2 N1 109.4(3) . . ? 
C21 N2 B1 129.0(4) . . ? 
N1 N2 B1 119.0(3) . . ? 
C26 N3 N4 109.6(4) . . ? 
C26 N3 B1 129.4(5) . . ? 
N4 N3 B1 120.9(4) . . ? 
C24 N4 N3 106.8(4) . . ? 
C24 N4 Rh1 138.8(3) . . ? 
N3 N4 Rh1 114.4(3) . . ? 
N2 B1 N2 110.0(5) 7_565 . ? 
N2 B1 N3 108.1(3) 7_565 . ? 
N2 B1 N3 108.1(3) . . ? 
N2 B1 Rh1 69.6(2) 7_565 . ? 
N2 B1 Rh1 69.6(2) . . ? 
N3 B1 Rh1 70.2(3) . . ? 
C2 C1 C2 118.7(6) 7_565 . ? 
C2 C1 P1 120.5(3) 7_565 . ? 
C2 C1 P1 120.5(3) . . ? 
C1 C2 C3 119.7(6) . . ? 
C4 C3 C2 121.1(8) . . ? 
C3 C4 C3 119.8(9) 7_565 . ? 
C18 C13 C14 117.7(4) . . ? 
C18 C13 P1 121.2(3) . . ? 
C14 C13 P1 120.6(3) . . ? 
C15 C14 C13 120.0(4) . . ? 
C16 C15 C14 121.2(4) . . ? 
C15 C16 C17 119.5(4) . . ? 
C16 C17 C18 120.0(4) . . ? 
C13 C18 C17 121.4(4) . . ? 
N1 C19 C20 108.2(4) . . ? 
N1 C19 C22 125.9(3) . . ? 
C20 C19 C22 125.8(4) . . ? 
C21 C20 C19 107.3(4) . . ? 
N2 C21 C20 107.7(3) . . ? 
N2 C21 C23 122.9(4) . . ? 
C20 C21 C23 129.5(4) . . ? 
N4 C24 C25 108.5(5) . . ? 
N4 C24 C27 123.3(5) . . ? 
C25 C24 C27 128.2(5) . . ? 
C26 C25 C24 107.4(5) . . ? 
N3 C26 C25 107.6(5) . . ? 
N3 C26 C28 123.6(5) . . ? 
C25 C26 C28 128.8(5) . . ? 
C38 C38 C39 119.3(2) 7_565 . ? 
C38 C38 Cl2 120.52(13) 7_565 . ? 
C39 C38 Cl2 120.2(3) . . ? 
C40 C39 C38 121.6(3) . . ? 
C40 C39 Cl1 117.7(3) . . ? 
C38 C39 Cl1 120.6(3) . . ? 
O1 C40 C39 122.6(3) . . ? 
O1 C40 C40 118.4(2) . 7_565 ? 
C39 C40 C40 119.0(2) . 7_565 ? 
Cl3 C50 Cl4 114.3(4) . . ? 

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 
Rh1 B1 N2 N1 -10.3(3) . . . . ? 
N4 N1 P1 O1 9.52(10) . 7_565 . . ? 




data_4+ 

_database_code_CSD	155164


_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
'C42 H43 B Cl10 F6 N6 O2 P2 Rh' 
_chemical_formula_weight          1307.98 

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' 
'F'  'F'   0.0171   0.0103 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'P'  'P'   0.1023   0.0942 
'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           orthorhombic 
_symmetry_space_group_name_H-M    Pnma 

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

_cell_length_a                    26.1501(13) 
_cell_length_b                    13.756(3) 
_cell_length_c                    14.6012(11) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 90.00 
_cell_volume                      5252.4(13) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     173(2) 
_cell_measurement_reflns_used     301 
_cell_measurement_theta_min       5
_cell_measurement_theta_max       50 

_exptl_crystal_description        rhomb 
_exptl_crystal_colour             ? 
_exptl_crystal_size_max           0.4 
_exptl_crystal_size_mid           0.4
_exptl_crystal_size_min           0.3
_exptl_crystal_density_meas        'not measured' 
_exptl_crystal_density_diffrn     1.654 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              2628 
_exptl_absorpt_coefficient_mu     0.959 
_exptl_absorpt_correction_type    empirical
_exptl_absorpt_process_details    'SADABS (Sheldrick, 1996)'
_exptl_absorpt_correction_T_min   0.790
_exptl_absorpt_correction_T_max   0.899

_exptl_special_details 
; 
? 
; 

_diffrn_ambient_temperature       173(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        'Siemens SMART Area Detector'
_diffrn_measurement_method        '\w rotation with narrow frame' 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         'none'
_diffrn_reflns_number             32291 
_diffrn_reflns_av_R_equivalents   0.0396 
_diffrn_reflns_av_sigmaI/netI     0.0307 
_diffrn_reflns_limit_h_min        -33 
_diffrn_reflns_limit_h_max        23 
_diffrn_reflns_limit_k_min        -16 
_diffrn_reflns_limit_k_max        17 
_diffrn_reflns_limit_l_min        -18 
_diffrn_reflns_limit_l_max        18 
_diffrn_reflns_theta_min          1.56 
_diffrn_reflns_theta_max          27.49 
_reflns_number_total              6252 
_reflns_number_gt                 5157 
_reflns_threshold_expression      >2sigma(I) 

_computing_data_collection        'SMART (Siemens, 1995b)' 
_computing_cell_refinement        'SAINT (Siemens, 1995b)'
_computing_data_reduction         'SAINT (Siemens, 1995b)'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     'SHELXTL (Siemens, 1995a)'
_computing_publication_material   'SHELXTL (Siemens, 1995a)'

_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^)+(0.0550P)^2^+10.0000P] 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_number_reflns          6252 
_refine_ls_number_parameters      365 
_refine_ls_number_restraints      27 
_refine_ls_R_factor_all           0.0568 
_refine_ls_R_factor_gt            0.0435 
_refine_ls_wR_factor_ref          0.1153 
_refine_ls_wR_factor_gt           0.1084 
_refine_ls_goodness_of_fit_ref    1.040 
_refine_ls_restrained_S_all       1.050 
_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 0.771381(12) -0.2500 1.25795(2) 0.01545(9) Uani 1 2 d S . . 
B1 B 0.65237(18) -0.2500 1.2426(3) 0.0188(9) Uani 1 2 d S . . 
H1 H 0.611(2) -0.2500 1.236(4) 0.050 Uiso 1 2 d S . . 
P1 P 0.82310(4) -0.2500 1.12297(7) 0.0164(2) Uani 1 2 d S . . 
O1 O 0.81835(8) -0.15333(15) 1.32357(13) 0.0209(4) Uani 1 1 d . . . 
N1 N 0.72688(9) -0.13961(18) 1.20967(16) 0.0181(5) Uani 1 1 d . . . 
N2 N 0.67523(9) -0.15805(19) 1.19855(16) 0.0203(5) Uani 1 1 d . . . 
N3 N 0.66803(13) -0.2500 1.3452(2) 0.0186(7) Uani 1 2 d S . . 
N4 N 0.71904(13) -0.2500 1.3709(2) 0.0190(7) Uani 1 2 d S . . 
Cl1 Cl 0.89152(3) -0.02138(6) 1.41523(6) 0.0363(2) Uani 1 1 d . . . 
Cl2 Cl 0.97982(3) -0.13666(8) 1.51618(6) 0.0410(2) Uani 1 1 d . . . 
C1 C 0.88905(16) -0.2500 1.1638(3) 0.0208(8) Uani 1 2 d S . . 
C2 C 0.91293(12) -0.1617(3) 1.1863(2) 0.0286(7) Uani 1 1 d . . . 
H2 H 0.8968 -0.1016 1.1724 0.034 Uiso 1 1 calc R . . 
C3 C 0.96075(14) -0.1630(3) 1.2293(2) 0.0403(9) Uani 1 1 d . . . 
H3 H 0.9772 -0.1035 1.2443 0.048 Uiso 1 1 calc R . . 
C4 C 0.98413(19) -0.2500 1.2500(4) 0.0462(16) Uani 1 2 d S . . 
H4 H 1.0167 -0.2500 1.2789 0.055 Uiso 1 2 calc SR . . 
C13 C 0.81476(12) -0.1488(2) 1.04256(19) 0.0209(6) Uani 1 1 d . . . 
C14 C 0.76530(13) -0.1255(2) 1.01245(19) 0.0255(7) Uani 1 1 d . . . 
H14 H 0.7367 -0.1607 1.0350 0.031 Uiso 1 1 calc R . . 
C15 C 0.75807(15) -0.0508(3) 0.9495(2) 0.0334(8) Uani 1 1 d . . . 
H15 H 0.7245 -0.0346 0.9298 0.040 Uiso 1 1 calc R . . 
C16 C 0.79985(17) 0.0002(3) 0.9155(2) 0.0380(9) Uani 1 1 d . . . 
H16 H 0.7947 0.0531 0.8748 0.046 Uiso 1 1 calc R . . 
C17 C 0.84887(16) -0.0259(3) 0.9406(2) 0.0374(8) Uani 1 1 d . . . 
H17 H 0.8773 0.0073 0.9148 0.045 Uiso 1 1 calc R . . 
C18 C 0.85685(13) -0.1008(2) 1.0036(2) 0.0288(7) Uani 1 1 d . . . 
H18 H 0.8906 -0.1192 1.0201 0.035 Uiso 1 1 calc R . . 
C19 C 0.73475(12) -0.0443(2) 1.19172(19) 0.0209(6) Uani 1 1 d . . . 
C20 C 0.68751(12) -0.0024(2) 1.1676(2) 0.0254(6) Uani 1 1 d . . . 
H20 H 0.6818 0.0633 1.1505 0.030 Uiso 1 1 calc R . . 
C21 C 0.65137(12) -0.0742(2) 1.1736(2) 0.0246(6) Uani 1 1 d . . . 
C22 C 0.78506(12) 0.0079(2) 1.1976(2) 0.0262(7) Uani 1 1 d . . . 
H22A H 0.7929 0.0376 1.1383 0.039 Uiso 1 1 calc R . . 
H22B H 0.8120 -0.0386 1.2138 0.039 Uiso 1 1 calc R . . 
H22C H 0.7830 0.0585 1.2447 0.039 Uiso 1 1 calc R . . 
C23 C 0.59463(13) -0.0686(3) 1.1590(3) 0.0375(8) Uani 1 1 d . . . 
H23A H 0.5855 -0.0035 1.1374 0.056 Uiso 1 1 calc R . . 
H23B H 0.5770 -0.0819 1.2169 0.056 Uiso 1 1 calc R . . 
H23C H 0.5844 -0.1169 1.1133 0.056 Uiso 1 1 calc R . . 
C24 C 0.72010(18) -0.2500 1.4637(3) 0.0230(9) Uani 1 2 d S . . 
C25 C 0.66985(18) -0.2500 1.4968(3) 0.0265(10) Uani 1 2 d S . . 
H25 H 0.6595 -0.2500 1.5591 0.032 Uiso 1 2 calc SR . . 
C26 C 0.63809(18) -0.2500 1.4203(3) 0.0245(9) Uani 1 2 d S . . 
C27 C 0.76798(19) -0.2500 1.5195(3) 0.0356(12) Uani 1 2 d S . . 
H27A H 0.7977 -0.2500 1.4786 0.053 Uiso 1 2 calc SR . . 
H27B H 0.7688 -0.3082 1.5582 0.053 Uiso 0.50 1 calc PR . . 
H27C H 0.7688 -0.1918 1.5582 0.053 Uiso 0.50 1 calc PR . . 
C28 C 0.58056(18) -0.2500 1.4165(3) 0.0360(12) Uani 1 2 d S . . 
H28A H 0.5694 -0.2500 1.3524 0.054 Uiso 1 2 calc SR . . 
H28B H 0.5674 -0.1918 1.4472 0.054 Uiso 0.50 1 calc PR . . 
H28C H 0.5674 -0.3082 1.4472 0.054 Uiso 0.50 1 calc PR . . 
C38 C 0.93077(12) -0.1977(3) 1.4625(2) 0.0273(7) Uani 1 1 d . . . 
C39 C 0.89306(12) -0.1465(2) 1.4177(2) 0.0249(6) Uani 1 1 d . . . 
C40 C 0.85435(11) -0.1972(2) 1.36806(19) 0.0214(6) Uani 1 1 d . . . 
C98 C 0.6018(3) -0.2500 0.8312(5) 0.070(2) Uani 1 2 d S . . 
H98A H 0.5815 -0.3082 0.8150 0.084 Uiso 0.50 1 calc PR . . 
H98B H 0.5815 -0.1918 0.8150 0.084 Uiso 0.50 1 calc PR . . 
Cl3 Cl 0.70785(6) 0.2500 1.29084(10) 0.0478(4) Uani 1 2 d S . . 
Cl4 Cl 0.62019(5) 0.2500 1.16708(9) 0.0440(3) Uani 1 2 d S . . 
C99 C 0.6412(3) 0.2500 1.2816(4) 0.065(2) Uani 1 2 d S . . 
H99A H 0.6274 0.3082 1.3130 0.078 Uiso 0.50 1 calc PR . . 
H99B H 0.6274 0.1918 1.3130 0.078 Uiso 0.50 1 calc PR . . 
Cl7 Cl 0.61411(9) -0.2500 0.94908(14) 0.0838(6) Uani 1 2 d S . . 
Cl8 Cl 0.65853(9) -0.2500 0.76913(15) 0.0920(7) Uani 1 2 d S . . 
P2 P 0.49400(7) 0.09295(13) 1.36830(16) 0.0562(5) Uani 0.50 1 d PD . 1 
F1 F 0.5418(3) 0.1410(6) 1.3193(6) 0.111(2) Uani 0.50 1 d PD . 1 
F2 F 0.5276(2) -0.0061(4) 1.3737(4) 0.0784(13) Uani 0.50 1 d PD . 1 
F3 F 0.4732(3) 0.0567(5) 1.2689(4) 0.0934(17) Uani 0.50 1 d PD . 1 
F4 F 0.4608(2) 0.1881(4) 1.3588(4) 0.0784(13) Uani 0.50 1 d PD . 1 
F5 F 0.5145(3) 0.1265(5) 1.4619(4) 0.0934(17) Uani 0.50 1 d PD . 1 
F6 F 0.4496(3) 0.0382(6) 1.4153(6) 0.111(2) Uani 0.50 1 d PD . 1 
C97 C 0.49400(7) 0.09295(13) 1.36830(16) 0.0562(5) Uani 0.50 1 d P A 2 
H97B H 0.5043 0.1499 1.4055 0.067 Uiso 0.50 1 calc PR A 2 
H97A H 0.5037 0.0358 1.4056 0.067 Uiso 0.50 1 calc PR A 2 
Cl9 Cl 0.42498(10) 0.09441(17) 1.3791(2) 0.0666(7) Uani 0.50 1 d P A 2 
Cl10 Cl 0.52783(12) 0.0921(3) 1.3048(3) 0.0893(12) Uani 0.50 1 d P A 2 

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 0.01662(16) 0.01662(15) 0.01309(15) 0.000 -0.00006(11) 0.000 
B1 0.016(2) 0.024(2) 0.017(2) 0.000 0.0001(17) 0.000 
P1 0.0168(5) 0.0172(5) 0.0151(5) 0.000 0.0006(4) 0.000 
O1 0.0219(10) 0.0214(10) 0.0195(9) -0.0015(8) -0.0021(8) -0.0008(8) 
N1 0.0185(12) 0.0205(12) 0.0152(11) 0.0001(9) 0.0011(9) 0.0016(10) 
N2 0.0177(12) 0.0260(13) 0.0172(11) 0.0019(10) 0.0005(9) 0.0015(10) 
N3 0.0185(17) 0.0217(17) 0.0157(16) 0.000 0.0012(13) 0.000 
N4 0.0168(17) 0.0248(18) 0.0156(16) 0.000 0.0000(13) 0.000 
Cl1 0.0351(5) 0.0299(4) 0.0441(5) -0.0082(4) -0.0083(4) -0.0053(4) 
Cl2 0.0266(4) 0.0539(6) 0.0425(5) -0.0083(4) -0.0118(4) -0.0060(4) 
C1 0.0170(19) 0.029(2) 0.0161(18) 0.000 0.0016(15) 0.000 
C2 0.0242(16) 0.0365(18) 0.0251(15) -0.0043(14) 0.0039(13) -0.0053(14) 
C3 0.0236(17) 0.064(3) 0.0333(18) -0.0126(18) 0.0052(15) -0.0130(18) 
C4 0.015(2) 0.094(5) 0.029(3) 0.000 0.0007(19) 0.000 
C13 0.0277(16) 0.0183(13) 0.0167(13) 0.0005(11) 0.0018(12) 0.0019(12) 
C14 0.0339(18) 0.0278(16) 0.0148(13) -0.0024(12) 0.0004(12) 0.0044(13) 
C15 0.046(2) 0.0337(18) 0.0200(14) -0.0030(13) -0.0079(14) 0.0151(16) 
C16 0.069(3) 0.0262(17) 0.0185(15) 0.0069(13) 0.0020(16) 0.0078(17) 
C17 0.053(2) 0.0303(18) 0.0292(17) 0.0078(14) 0.0088(17) -0.0038(17) 
C18 0.0314(18) 0.0281(17) 0.0270(15) 0.0052(13) 0.0045(13) -0.0013(14) 
C19 0.0276(16) 0.0186(14) 0.0164(12) 0.0001(11) 0.0037(12) 0.0003(12) 
C20 0.0314(17) 0.0218(15) 0.0231(14) 0.0023(12) 0.0043(13) 0.0064(13) 
C21 0.0271(16) 0.0278(16) 0.0190(13) 0.0042(12) 0.0014(12) 0.0075(13) 
C22 0.0316(17) 0.0208(15) 0.0263(15) 0.0004(12) 0.0004(13) -0.0026(13) 
C23 0.0256(17) 0.045(2) 0.042(2) 0.0131(17) 0.0002(15) 0.0095(16) 
C24 0.031(2) 0.024(2) 0.0136(18) 0.000 -0.0004(17) 0.000 
C25 0.028(2) 0.038(3) 0.0134(18) 0.000 0.0039(17) 0.000 
C26 0.029(2) 0.027(2) 0.018(2) 0.000 0.0067(17) 0.000 
C27 0.033(3) 0.058(3) 0.015(2) 0.000 -0.0019(19) 0.000 
C28 0.024(2) 0.060(3) 0.024(2) 0.000 0.0075(19) 0.000 
C38 0.0192(15) 0.0419(19) 0.0208(14) -0.0045(13) -0.0005(12) -0.0041(14) 
C39 0.0232(15) 0.0305(16) 0.0210(14) -0.0046(12) 0.0000(12) -0.0027(13) 
C40 0.0183(14) 0.0286(16) 0.0173(13) 0.0003(12) 0.0030(11) -0.0007(12) 
C98 0.052(4) 0.100(6) 0.058(4) 0.000 0.004(3) 0.000 
Cl3 0.0568(9) 0.0489(8) 0.0378(7) 0.000 -0.0170(6) 0.000 
Cl4 0.0402(7) 0.0594(9) 0.0325(6) 0.000 -0.0059(5) 0.000 
C99 0.051(4) 0.118(7) 0.026(3) 0.000 0.008(3) 0.000 
Cl7 0.0733(13) 0.1224(19) 0.0556(11) 0.000 0.0165(10) 0.000 
Cl8 0.0705(13) 0.140(2) 0.0656(12) 0.000 0.0205(10) 0.000 
P2 0.0429(10) 0.0376(9) 0.0880(15) 0.0009(9) 0.0006(10) -0.0046(8) 
F1 0.089(4) 0.103(5) 0.140(5) 0.025(4) 0.047(4) -0.027(4) 
F2 0.091(3) 0.057(3) 0.087(3) -0.014(2) -0.016(3) 0.027(2) 
F3 0.123(4) 0.077(3) 0.080(3) -0.031(3) -0.033(3) 0.032(3) 
F4 0.091(3) 0.057(3) 0.087(3) -0.014(2) -0.016(3) 0.027(2) 
F5 0.123(4) 0.077(3) 0.080(3) -0.031(3) -0.033(3) 0.032(3) 
F6 0.089(4) 0.103(5) 0.140(5) 0.025(4) 0.047(4) -0.027(4) 
C97 0.0429(10) 0.0376(9) 0.0880(15) 0.0009(9) 0.0006(10) -0.0046(8) 
Cl9 0.0516(14) 0.0385(12) 0.110(2) -0.0116(13) 0.0230(14) -0.0077(10) 
Cl10 0.0692(19) 0.078(2) 0.120(3) -0.044(2) 0.0577(19) -0.0332(16) 

_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 2.039(2) . ? 
Rh1 N1 2.039(2) 7 ? 
Rh1 O1 2.048(2) . ? 
Rh1 O1 2.048(2) 7 ? 
Rh1 N4 2.143(3) . ? 
Rh1 P1 2.3903(10) . ? 
B1 N2 1.540(4) 7 ? 
B1 N2 1.540(4) . ? 
B1 N3 1.553(5) . ? 
P1 C1 1.825(4) . ? 
P1 C13 1.834(3) 7 ? 
P1 C13 1.834(3) . ? 
O1 C40 1.293(4) . ? 
N1 C19 1.353(4) . ? 
N1 N2 1.384(3) . ? 
N2 C21 1.361(4) . ? 
N3 C26 1.347(5) . ? 
N3 N4 1.386(5) . ? 
N4 C24 1.354(5) . ? 
Cl1 C39 1.722(3) . ? 
Cl2 C38 1.722(3) . ? 
C1 C2 1.405(4) . ? 
C1 C2 1.405(4) 7 ? 
C2 C3 1.399(5) . ? 
C3 C4 1.378(5) . ? 
C4 C3 1.378(5) 7 ? 
C13 C18 1.404(4) . ? 
C13 C14 1.403(4) . ? 
C14 C15 1.391(5) . ? 
C15 C16 1.390(6) . ? 
C16 C17 1.380(6) . ? 
C17 C18 1.397(5) . ? 
C19 C20 1.408(4) . ? 
C19 C22 1.501(4) . ? 
C20 C21 1.370(5) . ? 
C21 C23 1.501(4) . ? 
C24 C25 1.400(6) . ? 
C24 C27 1.494(6) . ? 
C25 C26 1.391(6) . ? 
C26 C28 1.506(7) . ? 
C38 C39 1.377(5) . ? 
C38 C38 1.438(7) 7 ? 
C39 C40 1.426(4) . ? 
C40 C40 1.454(6) 7 ? 
C98 Cl8 1.739(7) . ? 
C98 Cl7 1.751(8) . ? 
Cl3 C99 1.749(7) . ? 
Cl4 C99 1.760(6) . ? 
P2 F5 1.538(6) . ? 
P2 F6 1.544(6) . ? 
P2 F4 1.577(5) . ? 
P2 F1 1.585(6) . ? 
P2 F2 1.624(5) . ? 
P2 F3 1.628(6) . ? 
F4 F4 1.703(11) 7_565 ? 

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 N1 96.28(14) . 7 ? 
N1 Rh1 O1 91.17(9) . . ? 
N1 Rh1 O1 170.96(9) 7 . ? 
N1 Rh1 O1 170.96(9) . 7 ? 
N1 Rh1 O1 91.17(9) 7 7 ? 
O1 Rh1 O1 80.97(12) . 7 ? 
N1 Rh1 N4 84.36(9) . . ? 
N1 Rh1 N4 84.36(9) 7 . ? 
O1 Rh1 N4 91.32(9) . . ? 
O1 Rh1 N4 91.32(9) 7 . ? 
N1 Rh1 P1 92.16(7) . . ? 
N1 Rh1 P1 92.17(7) 7 . ? 
O1 Rh1 P1 92.66(6) . . ? 
O1 Rh1 P1 92.66(6) 7 . ? 
N4 Rh1 P1 174.77(10) . . ? 
N2 B1 N2 110.5(3) 7 . ? 
N2 B1 N3 107.5(2) 7 . ? 
N2 B1 N3 107.5(2) . . ? 
C1 P1 C13 108.75(13) . 7 ? 
C1 P1 C13 108.75(13) . . ? 
C13 P1 C13 98.78(19) 7 . ? 
C1 P1 Rh1 105.39(13) . . ? 
C13 P1 Rh1 117.41(10) 7 . ? 
C13 P1 Rh1 117.41(10) . . ? 
C40 O1 Rh1 111.65(19) . . ? 
C19 N1 N2 107.7(2) . . ? 
C19 N1 Rh1 134.6(2) . . ? 
N2 N1 Rh1 117.45(18) . . ? 
C21 N2 N1 108.9(2) . . ? 
C21 N2 B1 129.1(3) . . ? 
N1 N2 B1 118.7(3) . . ? 
C26 N3 N4 109.8(3) . . ? 
C26 N3 B1 129.2(4) . . ? 
N4 N3 B1 121.0(3) . . ? 
C24 N4 N3 106.9(3) . . ? 
C24 N4 Rh1 139.2(3) . . ? 
N3 N4 Rh1 114.0(2) . . ? 
C2 C1 C2 119.7(4) . 7 ? 
C2 C1 P1 119.8(2) . . ? 
C2 C1 P1 119.8(2) 7 . ? 
C3 C2 C1 119.4(4) . . ? 
C4 C3 C2 120.4(4) . . ? 
C3 C4 C3 120.6(5) 7 . ? 
C18 C13 C14 119.2(3) . . ? 
C18 C13 P1 121.5(2) . . ? 
C14 C13 P1 118.9(2) . . ? 
C15 C14 C13 120.1(3) . . ? 
C16 C15 C14 120.1(3) . . ? 
C17 C16 C15 120.3(3) . . ? 
C16 C17 C18 120.3(3) . . ? 
C17 C18 C13 119.8(3) . . ? 
N1 C19 C20 108.2(3) . . ? 
N1 C19 C22 125.8(3) . . ? 
C20 C19 C22 126.0(3) . . ? 
C21 C20 C19 107.1(3) . . ? 
N2 C21 C20 108.2(3) . . ? 
N2 C21 C23 122.3(3) . . ? 
C20 C21 C23 129.5(3) . . ? 
N4 C24 C25 109.0(4) . . ? 
N4 C24 C27 124.2(4) . . ? 
C25 C24 C27 126.8(4) . . ? 
C26 C25 C24 106.4(4) . . ? 
N3 C26 C25 107.8(4) . . ? 
N3 C26 C28 123.4(4) . . ? 
C25 C26 C28 128.8(4) . . ? 
C39 C38 C38 120.76(19) . 7 ? 
C39 C38 Cl2 120.0(3) . . ? 
C38 C38 Cl2 119.20(12) 7 . ? 
C38 C39 C40 120.0(3) . . ? 
C38 C39 Cl1 122.5(2) . . ? 
C40 C39 Cl1 117.5(2) . . ? 
O1 C40 C39 123.0(3) . . ? 
O1 C40 C40 117.80(16) . 7 ? 
C39 C40 C40 119.24(18) . 7 ? 
Cl8 C98 Cl7 110.8(4) . . ? 
Cl3 C99 Cl4 112.6(3) . . ? 
F5 P2 F6 90.8(4) . . ? 
F5 P2 F4 91.2(3) . . ? 
F6 P2 F4 91.7(4) . . ? 
F5 P2 F1 90.0(5) . . ? 
F6 P2 F1 175.4(5) . . ? 
F4 P2 F1 92.8(4) . . ? 
F5 P2 F2 91.1(3) . . ? 
F6 P2 F2 88.6(4) . . ? 
F4 P2 F2 177.6(4) . . ? 
F1 P2 F2 86.8(4) . . ? 
F5 P2 F3 179.1(4) . . ? 
F6 P2 F3 89.8(4) . . ? 
F4 P2 F3 89.6(3) . . ? 
F1 P2 F3 89.4(4) . . ? 
F2 P2 F3 88.1(3) . . ? 
P2 F4 F4 146.1(2) . 7_565 ? 

_diffrn_measured_fraction_theta_max    0.997 
_diffrn_reflns_theta_full              27.49 
_diffrn_measured_fraction_theta_full   0.997 
_refine_diff_density_max    1.217 
_refine_diff_density_min   -1.124 
_refine_diff_density_rms    0.091