# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2008

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

_publ_contact_author_name        'D. W. Stephan'
_publ_contact_author_address     
;
Department of Chemistry
University of Toronto
Toronto
Ontario
M5S 3H6
CANADA
;

_publ_contact_author_email       DSTEPHAN@CHEM.UTORONTO.CA

_publ_section_title              
;
Activation of P5R5 (R = Ph, Et) by a Rh-?-diketiminate
Complex
;
loop_
_publ_author_name
'D. W. Stephan'
'Stephen J. Geier'

# Attachment 'CIF.cif'

data_(NacNac)Rh(P5Ph5)C3H7
_database_code_depnum_ccdc_archive 'CCDC 669401'
_audit_creation_method           SHELXL-97
_chemical_formula_sum            'C62 H73 N2 P5 Rh'
_chemical_formula_weight         1103.98

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'
N N 0.0061 0.0033 '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'
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                   12.652(2)
_cell_length_b                   23.285(4)
_cell_length_c                   20.121(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.382(2)
_cell_angle_gamma                90.00
_cell_volume                     5715.3(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_theta_min      2.0
_cell_measurement_theta_max      25.0
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.19
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2316
_exptl_absorpt_coefficient_mu    0.479
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.753099
_exptl_absorpt_correction_T_max  1.0000
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_reflns_number            63117
_diffrn_reflns_av_R_equivalents  0.1099
_diffrn_reflns_av_sigmaI/netI    0.1099
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.75
_diffrn_reflns_theta_max         28.29
_reflns_number_total             13164
_reflns_number_gt                7128
_reflns_threshold_expression     >2sigma(I)
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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.
The methyl Hatom coordinates were calculated and may not be totally reliable.
;

_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^)+(0.0568P)^2^+1.7371P] 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    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         13164
_refine_ls_number_parameters     631
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1377
_refine_ls_R_factor_gt           0.0568
_refine_ls_wR_factor_ref         0.1434
_refine_ls_wR_factor_gt          0.1090
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.002
_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 0.41857(3) 0.645218(14) 0.787820(17) 0.03154(11) Uani 1 1 d . . .
P1 P 0.45143(9) 0.73027(5) 0.84235(6) 0.0327(3) Uani 1 1 d . . .
P2 P 0.27039(9) 0.70277(5) 0.74682(6) 0.0351(3) Uani 1 1 d . . .
P3 P 0.37517(10) 0.77909(5) 0.74963(6) 0.0384(3) Uani 1 1 d . . .
P4 P 0.18473(10) 0.71406(5) 0.83042(6) 0.0394(3) Uani 1 1 d . . .
P5 P 0.33379(10) 0.74419(5) 0.90769(6) 0.0381(3) Uani 1 1 d . . .
N1 N 0.3584(3) 0.56619(15) 0.74237(18) 0.0408(9) Uani 1 1 d . . .
N2 N 0.5741(3) 0.60957(15) 0.82313(17) 0.0344(8) Uani 1 1 d . . .
C1 C 0.2536(4) 0.56102(19) 0.6925(2) 0.0438(12) Uani 1 1 d . . .
C2 C 0.1595(4) 0.5476(2) 0.7145(3) 0.0529(13) Uani 1 1 d . . .
C3 C 0.0646(5) 0.5333(3) 0.6645(3) 0.0735(18) Uani 1 1 d . . .
H3A H 0.0019 0.5233 0.6777 0.088 Uiso 1 1 calc R . .
C4 C 0.0618(6) 0.5336(3) 0.5956(3) 0.084(2) Uani 1 1 d . . .
H4A H -0.0020 0.5230 0.5628 0.101 Uiso 1 1 calc R . .
C5 C 0.1527(6) 0.5493(3) 0.5751(3) 0.0753(18) Uani 1 1 d . . .
H5A H 0.1485 0.5507 0.5283 0.090 Uiso 1 1 calc R . .
C6 C 0.2502(5) 0.5630(2) 0.6221(3) 0.0565(14) Uani 1 1 d . . .
C7 C 0.1599(4) 0.5502(2) 0.7896(3) 0.0587(15) Uani 1 1 d . . .
H7A H 0.2083 0.5821 0.8096 0.070 Uiso 1 1 calc R . .
C8 C 0.2069(6) 0.4974(3) 0.8315(3) 0.087(2) Uani 1 1 d . . .
H8A H 0.2770 0.4885 0.8242 0.130 Uiso 1 1 calc R . .
H8B H 0.1581 0.4655 0.8172 0.130 Uiso 1 1 calc R . .
H8C H 0.2152 0.5050 0.8795 0.130 Uiso 1 1 calc R . .
C9 C 0.0479(5) 0.5642(3) 0.8019(3) 0.085(2) Uani 1 1 d . . .
H9A H 0.0177 0.5976 0.7757 0.128 Uiso 1 1 calc R . .
H9B H 0.0569 0.5715 0.8500 0.128 Uiso 1 1 calc R . .
H9C H -0.0008 0.5323 0.7877 0.128 Uiso 1 1 calc R . .
C10 C 0.3526(6) 0.5764(3) 0.5985(3) 0.0784(19) Uani 1 1 d . . .
H10A H 0.4124 0.5837 0.6399 0.094 Uiso 1 1 calc R . .
C11 C 0.3886(10) 0.5290(4) 0.5598(6) 0.214(7) Uani 1 1 d . . .
H11A H 0.4532 0.5406 0.5469 0.321 Uiso 1 1 calc R . .
H11B H 0.3312 0.5204 0.5191 0.321 Uiso 1 1 calc R . .
H11C H 0.4045 0.4954 0.5884 0.321 Uiso 1 1 calc R . .
C12 C 0.3402(9) 0.6281(3) 0.5551(6) 0.172(5) Uani 1 1 d . . .
H12A H 0.4066 0.6346 0.5418 0.258 Uiso 1 1 calc R . .
H12B H 0.3254 0.6606 0.5806 0.258 Uiso 1 1 calc R . .
H12C H 0.2805 0.6227 0.5147 0.258 Uiso 1 1 calc R . .
C13 C 0.3639(5) 0.4606(2) 0.7221(3) 0.0675(17) Uani 1 1 d . . .
H13A H 0.2890 0.4670 0.6970 0.101 Uiso 1 1 calc R . .
H13B H 0.3666 0.4331 0.7581 0.101 Uiso 1 1 calc R . .
H13C H 0.4040 0.4461 0.6913 0.101 Uiso 1 1 calc R . .
C14 C 0.4148(4) 0.51702(19) 0.7536(2) 0.0448(12) Uani 1 1 d . . .
C15 C 0.5240(4) 0.5117(2) 0.7908(2) 0.0487(13) Uani 1 1 d . . .
H15A H 0.5500 0.4743 0.7984 0.058 Uiso 1 1 calc R . .
C16 C 0.5995(4) 0.5545(2) 0.8182(2) 0.0408(11) Uani 1 1 d . . .
C17 C 0.7180(4) 0.5346(2) 0.8399(3) 0.0548(14) Uani 1 1 d . . .
H17A H 0.7646 0.5666 0.8580 0.082 Uiso 1 1 calc R . .
H17B H 0.7380 0.5191 0.8007 0.082 Uiso 1 1 calc R . .
H17C H 0.7263 0.5055 0.8747 0.082 Uiso 1 1 calc R . .
C18 C 0.6686(3) 0.64650(19) 0.8429(2) 0.0380(10) Uani 1 1 d . . .
C19 C 0.7182(4) 0.65907(18) 0.9123(2) 0.0396(11) Uani 1 1 d . . .
C20 C 0.8186(4) 0.6869(2) 0.9274(3) 0.0552(14) Uani 1 1 d . . .
H20A H 0.8546 0.6942 0.9733 0.066 Uiso 1 1 calc R . .
C21 C 0.8669(4) 0.7043(2) 0.8772(3) 0.0654(16) Uani 1 1 d . . .
H21A H 0.9346 0.7226 0.8891 0.078 Uiso 1 1 calc R . .
C22 C 0.8139(4) 0.6943(2) 0.8093(3) 0.0602(15) Uani 1 1 d . . .
H22A H 0.8459 0.7067 0.7752 0.072 Uiso 1 1 calc R . .
C23 C 0.7145(4) 0.6663(2) 0.7904(3) 0.0463(12) Uani 1 1 d . . .
C24 C 0.6662(4) 0.6424(2) 0.9694(2) 0.0472(12) Uani 1 1 d . . .
H24A H 0.5887 0.6531 0.9535 0.057 Uiso 1 1 calc R . .
C25 C 0.7132(5) 0.6745(3) 1.0367(3) 0.0725(17) Uani 1 1 d . . .
H25A H 0.7116 0.7150 1.0279 0.109 Uiso 1 1 calc R . .
H25B H 0.7875 0.6624 1.0565 0.109 Uiso 1 1 calc R . .
H25C H 0.6701 0.6661 1.0683 0.109 Uiso 1 1 calc R . .
C26 C 0.6691(5) 0.5781(2) 0.9869(3) 0.0694(17) Uani 1 1 d . . .
H26A H 0.6403 0.5564 0.9455 0.104 Uiso 1 1 calc R . .
H26B H 0.6254 0.5712 1.0185 0.104 Uiso 1 1 calc R . .
H26C H 0.7434 0.5666 1.0078 0.104 Uiso 1 1 calc R . .
C27 C 0.6594(5) 0.6565(3) 0.7145(3) 0.0661(17) Uani 1 1 d . . .
H27A H 0.5888 0.6380 0.7116 0.079 Uiso 1 1 calc R . .
C28 C 0.6361(7) 0.7104(3) 0.6742(3) 0.117(3) Uani 1 1 d . . .
H28A H 0.5951 0.7359 0.6955 0.176 Uiso 1 1 calc R . .
H28B H 0.5942 0.7019 0.6281 0.176 Uiso 1 1 calc R . .
H28C H 0.7038 0.7284 0.6730 0.176 Uiso 1 1 calc R . .
C29 C 0.7232(9) 0.6168(3) 0.6807(4) 0.152(4) Uani 1 1 d . . .
H29A H 0.6850 0.6121 0.6330 0.228 Uiso 1 1 calc R . .
H29B H 0.7309 0.5801 0.7033 0.228 Uiso 1 1 calc R . .
H29C H 0.7945 0.6327 0.6844 0.228 Uiso 1 1 calc R . .
C30 C 0.5683(4) 0.77577(18) 0.8854(2) 0.0374(10) Uani 1 1 d . . .
C31 C 0.5838(4) 0.7953(2) 0.9519(3) 0.0592(15) Uani 1 1 d . . .
H31A H 0.5394 0.7821 0.9787 0.071 Uiso 1 1 calc R . .
C32 C 0.6663(5) 0.8351(3) 0.9788(3) 0.0761(19) Uani 1 1 d . . .
H32A H 0.6758 0.8485 1.0235 0.091 Uiso 1 1 calc R . .
C33 C 0.7332(5) 0.8547(3) 0.9408(4) 0.0731(18) Uani 1 1 d . . .
H33A H 0.7868 0.8819 0.9590 0.088 Uiso 1 1 calc R . .
C34 C 0.7207(4) 0.8340(2) 0.8756(3) 0.0631(16) Uani 1 1 d . . .
H34A H 0.7676 0.8461 0.8498 0.076 Uiso 1 1 calc R . .
C35 C 0.6379(4) 0.7951(2) 0.8481(3) 0.0498(13) Uani 1 1 d . . .
H35A H 0.6292 0.7818 0.8034 0.060 Uiso 1 1 calc R . .
C36 C 0.1645(4) 0.7049(2) 0.6647(2) 0.0416(11) Uani 1 1 d . . .
C37 C 0.0669(4) 0.6755(2) 0.6564(3) 0.0590(15) Uani 1 1 d . . .
H37A H 0.0534 0.6552 0.6931 0.071 Uiso 1 1 calc R . .
C38 C -0.0110(5) 0.6763(3) 0.5928(3) 0.0714(17) Uani 1 1 d . . .
H38A H -0.0768 0.6567 0.5874 0.086 Uiso 1 1 calc R . .
C39 C 0.0080(5) 0.7053(3) 0.5390(3) 0.0750(19) Uani 1 1 d . . .
H39A H -0.0446 0.7056 0.4967 0.090 Uiso 1 1 calc R . .
C40 C 0.1039(5) 0.7341(3) 0.5466(3) 0.0715(17) Uani 1 1 d . . .
H40A H 0.1168 0.7536 0.5092 0.086 Uiso 1 1 calc R . .
C41 C 0.1829(4) 0.7347(2) 0.6093(3) 0.0568(14) Uani 1 1 d . . .
H41A H 0.2479 0.7549 0.6141 0.068 Uiso 1 1 calc R . .
C42 C 0.3136(4) 0.84546(19) 0.7719(3) 0.0440(12) Uani 1 1 d . . .
C43 C 0.3657(5) 0.8783(2) 0.8278(3) 0.0606(15) Uani 1 1 d . . .
H43A H 0.4314 0.8656 0.8570 0.073 Uiso 1 1 calc R . .
C44 C 0.3218(6) 0.9301(2) 0.8412(3) 0.0760(18) Uani 1 1 d . . .
H44A H 0.3583 0.9520 0.8790 0.091 Uiso 1 1 calc R . .
C45 C 0.2245(6) 0.9493(2) 0.7988(4) 0.0743(19) Uani 1 1 d . . .
H45A H 0.1941 0.9837 0.8083 0.089 Uiso 1 1 calc R . .
C46 C 0.1726(5) 0.9173(2) 0.7423(4) 0.0714(18) Uani 1 1 d . . .
H46A H 0.1070 0.9303 0.7132 0.086 Uiso 1 1 calc R . .
C47 C 0.2172(4) 0.8658(2) 0.7285(3) 0.0573(14) Uani 1 1 d . . .
H47A H 0.1819 0.8448 0.6897 0.069 Uiso 1 1 calc R . .
C48 C 0.0996(4) 0.78004(19) 0.8172(3) 0.0436(12) Uani 1 1 d . . .
C49 C 0.0140(4) 0.7858(2) 0.7580(3) 0.0556(14) Uani 1 1 d . . .
H49A H 0.0053 0.7589 0.7228 0.067 Uiso 1 1 calc R . .
C50 C -0.0590(5) 0.8315(3) 0.7508(4) 0.0716(18) Uani 1 1 d . . .
H50A H -0.1155 0.8353 0.7107 0.086 Uiso 1 1 calc R . .
C51 C -0.0478(5) 0.8708(3) 0.8026(4) 0.0761(19) Uani 1 1 d . . .
H51A H -0.0965 0.9014 0.7975 0.091 Uiso 1 1 calc R . .
C52 C 0.0342(5) 0.8653(2) 0.8614(4) 0.0711(17) Uani 1 1 d . . .
H52A H 0.0407 0.8915 0.8971 0.085 Uiso 1 1 calc R . .
C53 C 0.1077(4) 0.8205(2) 0.8680(3) 0.0585(14) Uani 1 1 d . . .
H53A H 0.1646 0.8176 0.9081 0.070 Uiso 1 1 calc R . .
C54 C 0.3672(4) 0.6820(2) 0.9659(2) 0.0401(11) Uani 1 1 d . . .
C55 C 0.4016(4) 0.6944(2) 1.0360(3) 0.0558(14) Uani 1 1 d . . .
H55A H 0.4058 0.7323 1.0509 0.067 Uiso 1 1 calc R . .
C56 C 0.4296(5) 0.6502(3) 1.0834(3) 0.0734(18) Uani 1 1 d . . .
H56A H 0.4534 0.6586 1.1302 0.088 Uiso 1 1 calc R . .
C57 C 0.4225(5) 0.5945(3) 1.0618(3) 0.0769(19) Uani 1 1 d . . .
H57A H 0.4404 0.5651 1.0942 0.092 Uiso 1 1 calc R . .
C58 C 0.3895(5) 0.5814(2) 0.9937(3) 0.0661(16) Uani 1 1 d . . .
H58A H 0.3857 0.5433 0.9793 0.079 Uiso 1 1 calc R . .
C59 C 0.3615(4) 0.6252(2) 0.9458(3) 0.0513(13) Uani 1 1 d . . .
H59A H 0.3383 0.6162 0.8992 0.062 Uiso 1 1 calc R . .
C102 C 1.065(2) 0.5654(9) 1.0244(13) 0.39(2) Uani 1 1 d . . .
H10B H 1.1319 0.5475 1.0207 0.466 Uiso 1 1 calc R . .
H10F H 1.0681 0.5619 1.0730 0.466 Uiso 1 1 calc R . .
C101 C 1.0952(14) 0.6135(6) 1.0262(9) 0.244(8) Uani 1 1 d . . .
H10C H 1.1738 0.6144 1.0413 0.366 Uiso 1 1 calc R . .
H10D H 1.0655 0.6351 1.0577 0.366 Uiso 1 1 calc R . .
H10E H 1.0711 0.6301 0.9810 0.366 Uiso 1 1 calc R . .
C103 C 1.0082(14) 0.5273(6) 1.0057(11) 0.251(10) Uani 1 1 d . . .
H10L H 0.9708 0.5415 0.9603 0.301 Uiso 1 1 calc R . .
H10M H 0.9562 0.5338 1.0327 0.301 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 0.03382(19) 0.02891(17) 0.02979(18) 0.00045(16) 0.00478(13) -0.00082(16)
P1 0.0327(6) 0.0305(6) 0.0340(6) 0.0012(5) 0.0070(5) -0.0016(5)
P2 0.0325(6) 0.0365(6) 0.0337(6) 0.0011(5) 0.0044(5) -0.0004(5)
P3 0.0388(7) 0.0364(7) 0.0392(7) 0.0068(5) 0.0091(6) 0.0004(5)
P4 0.0355(7) 0.0381(7) 0.0447(7) 0.0058(5) 0.0108(6) -0.0009(5)
P5 0.0406(7) 0.0362(7) 0.0384(7) -0.0013(5) 0.0120(6) -0.0003(5)
N1 0.050(2) 0.033(2) 0.034(2) 0.0009(17) 0.0012(18) -0.0048(18)
N2 0.035(2) 0.034(2) 0.032(2) 0.0018(16) 0.0057(16) 0.0019(17)
C1 0.053(3) 0.027(2) 0.044(3) -0.003(2) 0.000(2) -0.008(2)
C2 0.059(4) 0.042(3) 0.050(3) 0.000(2) 0.000(3) -0.012(3)
C3 0.059(4) 0.074(4) 0.077(5) -0.012(3) 0.001(3) -0.030(3)
C4 0.084(5) 0.080(5) 0.066(5) -0.017(4) -0.022(4) -0.023(4)
C5 0.090(5) 0.083(5) 0.041(3) -0.008(3) -0.004(3) -0.016(4)
C6 0.080(4) 0.045(3) 0.038(3) -0.004(2) 0.005(3) -0.001(3)
C7 0.063(4) 0.057(3) 0.052(3) -0.001(3) 0.008(3) -0.023(3)
C8 0.113(6) 0.084(5) 0.062(4) 0.010(4) 0.022(4) -0.004(4)
C9 0.081(5) 0.090(5) 0.095(5) 0.005(4) 0.041(4) -0.014(4)
C10 0.092(5) 0.103(5) 0.041(3) -0.001(3) 0.017(3) -0.013(4)
C11 0.285(15) 0.121(8) 0.326(16) 0.041(9) 0.241(14) 0.062(9)
C12 0.221(11) 0.103(7) 0.260(13) 0.071(8) 0.183(11) 0.046(7)
C13 0.091(5) 0.035(3) 0.069(4) -0.008(3) 0.008(3) -0.006(3)
C14 0.063(3) 0.034(3) 0.035(3) -0.002(2) 0.007(2) -0.002(2)
C15 0.065(4) 0.030(3) 0.046(3) 0.005(2) 0.007(3) 0.007(2)
C16 0.048(3) 0.040(3) 0.034(3) 0.008(2) 0.011(2) 0.010(2)
C17 0.058(3) 0.047(3) 0.056(3) 0.000(3) 0.010(3) 0.020(3)
C18 0.034(2) 0.034(2) 0.044(3) 0.007(2) 0.008(2) 0.010(2)
C19 0.037(3) 0.036(3) 0.041(3) 0.003(2) 0.003(2) 0.006(2)
C20 0.049(3) 0.056(3) 0.052(3) 0.000(3) -0.001(3) 0.002(3)
C21 0.043(3) 0.068(4) 0.083(4) 0.007(3) 0.013(3) -0.011(3)
C22 0.055(4) 0.062(4) 0.070(4) 0.008(3) 0.027(3) 0.001(3)
C23 0.047(3) 0.043(3) 0.050(3) 0.002(2) 0.015(3) 0.001(2)
C24 0.050(3) 0.050(3) 0.038(3) 0.006(2) 0.006(2) 0.008(3)
C25 0.075(4) 0.089(5) 0.048(3) -0.005(3) 0.007(3) 0.000(4)
C26 0.093(5) 0.063(4) 0.057(4) 0.019(3) 0.027(3) 0.012(3)
C27 0.066(4) 0.093(5) 0.045(3) 0.004(3) 0.026(3) -0.015(3)
C28 0.169(8) 0.118(6) 0.056(4) 0.014(4) 0.014(5) 0.072(6)
C29 0.280(12) 0.115(7) 0.058(5) 0.005(4) 0.039(6) 0.094(8)
C30 0.032(2) 0.032(2) 0.045(3) 0.002(2) 0.006(2) -0.002(2)
C31 0.057(4) 0.074(4) 0.045(3) -0.010(3) 0.010(3) -0.017(3)
C32 0.075(4) 0.082(4) 0.060(4) -0.025(3) -0.002(3) -0.024(4)
C33 0.056(4) 0.054(4) 0.097(5) 0.003(4) -0.003(4) -0.016(3)
C34 0.049(3) 0.054(3) 0.090(5) 0.012(3) 0.023(3) -0.008(3)
C35 0.044(3) 0.044(3) 0.061(3) 0.004(3) 0.013(3) 0.000(2)
C36 0.038(3) 0.046(3) 0.035(3) -0.002(2) -0.001(2) 0.005(2)
C37 0.051(3) 0.060(3) 0.055(3) 0.005(3) -0.005(3) -0.007(3)
C38 0.051(4) 0.082(4) 0.068(4) -0.004(4) -0.008(3) -0.007(3)
C39 0.078(5) 0.073(4) 0.055(4) -0.002(3) -0.015(3) 0.005(4)
C40 0.083(5) 0.080(4) 0.043(3) 0.013(3) 0.002(3) 0.000(4)
C41 0.053(3) 0.068(4) 0.043(3) 0.008(3) 0.002(3) 0.001(3)
C42 0.046(3) 0.037(3) 0.052(3) 0.012(2) 0.019(2) 0.000(2)
C43 0.070(4) 0.041(3) 0.067(4) 0.001(3) 0.011(3) 0.007(3)
C44 0.095(5) 0.047(3) 0.092(5) -0.013(3) 0.036(4) -0.002(3)
C45 0.090(5) 0.039(3) 0.111(6) 0.014(4) 0.057(4) 0.016(3)
C46 0.061(4) 0.045(3) 0.112(5) 0.031(4) 0.030(4) 0.017(3)
C47 0.059(4) 0.049(3) 0.064(4) 0.016(3) 0.016(3) 0.000(3)
C48 0.038(3) 0.037(3) 0.060(3) 0.013(2) 0.020(2) 0.001(2)
C49 0.038(3) 0.058(3) 0.070(4) 0.005(3) 0.012(3) 0.003(3)
C50 0.043(3) 0.081(4) 0.087(5) 0.025(4) 0.011(3) 0.011(3)
C51 0.056(4) 0.064(4) 0.116(6) 0.027(4) 0.037(4) 0.017(3)
C52 0.076(4) 0.058(4) 0.090(5) 0.002(3) 0.040(4) 0.017(3)
C53 0.050(3) 0.056(3) 0.073(4) 0.005(3) 0.023(3) 0.008(3)
C54 0.044(3) 0.046(3) 0.033(3) 0.001(2) 0.015(2) -0.001(2)
C55 0.069(4) 0.062(4) 0.042(3) -0.002(3) 0.025(3) 0.001(3)
C56 0.086(5) 0.097(5) 0.036(3) 0.010(3) 0.015(3) 0.009(4)
C57 0.096(5) 0.077(5) 0.060(4) 0.034(4) 0.025(4) 0.009(4)
C58 0.087(5) 0.045(3) 0.064(4) 0.016(3) 0.017(3) -0.001(3)
C59 0.066(4) 0.050(3) 0.037(3) 0.004(2) 0.011(3) -0.010(3)
C102 0.37(3) 0.26(3) 0.39(3) 0.12(3) -0.16(2) -0.15(3)
C101 0.234(17) 0.174(14) 0.261(18) -0.048(15) -0.044(14) 0.007(13)
C103 0.142(12) 0.26(3) 0.309(19) -0.01(3) -0.022(11) -0.076(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 N2 2.079(3) . ?
Rh1 N1 2.105(4) . ?
Rh1 P1 2.2488(12) . ?
Rh1 P2 2.2739(12) . ?
P1 C30 1.839(4) . ?
P1 P3 2.1791(16) . ?
P1 P5 2.2554(17) . ?
P1 P2 2.6486(16) . ?
P2 C36 1.831(4) . ?
P2 P3 2.2088(17) . ?
P2 P4 2.2452(17) . ?
P3 C42 1.839(5) . ?
P4 C48 1.855(5) . ?
P4 P5 2.2160(18) . ?
P5 C54 1.839(5) . ?
N1 C14 1.336(6) . ?
N1 C1 1.439(6) . ?
N2 C16 1.333(5) . ?
N2 C18 1.440(5) . ?
C1 C6 1.407(6) . ?
C1 C2 1.412(7) . ?
C2 C3 1.387(7) . ?
C2 C7 1.510(7) . ?
C3 C4 1.379(8) . ?
C4 C5 1.370(8) . ?
C5 C6 1.378(7) . ?
C6 C10 1.526(8) . ?
C7 C8 1.518(7) . ?
C7 C9 1.536(8) . ?
C10 C12 1.470(9) . ?
C10 C11 1.490(10) . ?
C13 C14 1.525(6) . ?
C14 C15 1.391(7) . ?
C15 C16 1.389(6) . ?
C16 C17 1.518(6) . ?
C18 C19 1.401(6) . ?
C18 C23 1.412(6) . ?
C19 C20 1.386(6) . ?
C19 C24 1.518(6) . ?
C20 C21 1.371(7) . ?
C21 C22 1.373(7) . ?
C22 C23 1.377(7) . ?
C23 C27 1.519(7) . ?
C24 C25 1.523(7) . ?
C24 C26 1.535(7) . ?
C27 C28 1.481(8) . ?
C27 C29 1.502(9) . ?
C30 C35 1.376(6) . ?
C30 C31 1.377(6) . ?
C31 C32 1.392(7) . ?
C32 C33 1.362(8) . ?
C33 C34 1.366(8) . ?
C34 C35 1.384(7) . ?
C36 C37 1.383(7) . ?
C36 C41 1.385(6) . ?
C37 C38 1.393(7) . ?
C38 C39 1.352(8) . ?
C39 C40 1.359(8) . ?
C40 C41 1.387(7) . ?
C42 C43 1.376(7) . ?
C42 C47 1.382(7) . ?
C43 C44 1.384(7) . ?
C44 C45 1.373(8) . ?
C45 C46 1.371(8) . ?
C46 C47 1.384(7) . ?
C48 C53 1.374(7) . ?
C48 C49 1.388(7) . ?
C49 C50 1.390(7) . ?
C50 C51 1.366(8) . ?
C51 C52 1.358(8) . ?
C52 C53 1.380(7) . ?
C54 C59 1.378(7) . ?
C54 C55 1.392(6) . ?
C55 C56 1.384(7) . ?
C56 C57 1.363(8) . ?
C57 C58 1.358(8) . ?
C58 C59 1.383(7) . ?
C102 C103 1.139(18) . ?
C102 C101 1.182(18) . ?
C103 C103 1.30(3) 3_767 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Rh1 N1 89.99(14) . . ?
N2 Rh1 P1 98.58(10) . . ?
N1 Rh1 P1 168.65(11) . . ?
N2 Rh1 P2 166.80(10) . . ?
N1 Rh1 P2 100.91(11) . . ?
P1 Rh1 P2 71.69(4) . . ?
C30 P1 P3 102.77(15) . . ?
C30 P1 Rh1 139.36(15) . . ?
P3 P1 Rh1 93.39(6) . . ?
C30 P1 P5 102.42(16) . . ?
P3 P1 P5 102.32(7) . . ?
Rh1 P1 P5 110.23(6) . . ?
C30 P1 P2 156.07(15) . . ?
P3 P1 P2 53.38(5) . . ?
Rh1 P1 P2 54.59(4) . . ?
P5 P1 P2 83.14(6) . . ?
C36 P2 P3 106.98(16) . . ?
C36 P2 P4 106.83(16) . . ?
P3 P2 P4 106.99(7) . . ?
C36 P2 Rh1 132.76(15) . . ?
P3 P2 Rh1 91.92(5) . . ?
P4 P2 Rh1 108.21(6) . . ?
C36 P2 P1 158.95(17) . . ?
P3 P2 P1 52.36(5) . . ?
P4 P2 P1 85.66(6) . . ?
Rh1 P2 P1 53.71(4) . . ?
C42 P3 P1 110.48(16) . . ?
C42 P3 P2 113.10(16) . . ?
P1 P3 P2 74.26(6) . . ?
C48 P4 P5 101.09(17) . . ?
C48 P4 P2 111.52(16) . . ?
P5 P4 P2 94.17(6) . . ?
C54 P5 P4 101.92(16) . . ?
C54 P5 P1 100.48(15) . . ?
P4 P5 P1 96.65(6) . . ?
C14 N1 C1 113.4(4) . . ?
C14 N1 Rh1 124.1(3) . . ?
C1 N1 Rh1 122.4(3) . . ?
C16 N2 C18 113.4(4) . . ?
C16 N2 Rh1 125.7(3) . . ?
C18 N2 Rh1 119.8(3) . . ?
C6 C1 C2 121.3(5) . . ?
C6 C1 N1 118.4(5) . . ?
C2 C1 N1 119.9(4) . . ?
C3 C2 C1 117.8(5) . . ?
C3 C2 C7 120.5(5) . . ?
C1 C2 C7 121.7(4) . . ?
C4 C3 C2 121.0(6) . . ?
C5 C4 C3 120.3(6) . . ?
C4 C5 C6 121.7(6) . . ?
C5 C6 C1 117.8(5) . . ?
C5 C6 C10 120.9(5) . . ?
C1 C6 C10 121.2(5) . . ?
C2 C7 C8 114.8(5) . . ?
C2 C7 C9 114.3(5) . . ?
C8 C7 C9 108.9(5) . . ?
C12 C10 C11 107.1(6) . . ?
C12 C10 C6 112.7(6) . . ?
C11 C10 C6 114.5(6) . . ?
N1 C14 C15 125.2(4) . . ?
N1 C14 C13 121.3(4) . . ?
C15 C14 C13 113.4(4) . . ?
C16 C15 C14 129.0(4) . . ?
N2 C16 C15 124.5(4) . . ?
N2 C16 C17 120.7(4) . . ?
C15 C16 C17 114.7(4) . . ?
C19 C18 C23 120.8(4) . . ?
C19 C18 N2 121.3(4) . . ?
C23 C18 N2 117.7(4) . . ?
C20 C19 C18 117.3(4) . . ?
C20 C19 C24 120.7(4) . . ?
C18 C19 C24 122.0(4) . . ?
C21 C20 C19 122.5(5) . . ?
C20 C21 C22 119.2(5) . . ?
C21 C22 C23 121.6(5) . . ?
C22 C23 C18 118.3(5) . . ?
C22 C23 C27 119.4(5) . . ?
C18 C23 C27 122.2(4) . . ?
C19 C24 C25 113.7(4) . . ?
C19 C24 C26 115.8(4) . . ?
C25 C24 C26 107.1(4) . . ?
C28 C27 C29 109.1(5) . . ?
C28 C27 C23 113.2(5) . . ?
C29 C27 C23 112.9(5) . . ?
C35 C30 C31 118.4(4) . . ?
C35 C30 P1 118.8(4) . . ?
C31 C30 P1 122.6(4) . . ?
C30 C31 C32 119.8(5) . . ?
C33 C32 C31 121.2(6) . . ?
C32 C33 C34 119.3(6) . . ?
C33 C34 C35 119.8(5) . . ?
C30 C35 C34 121.4(5) . . ?
C37 C36 C41 119.1(4) . . ?
C37 C36 P2 120.8(4) . . ?
C41 C36 P2 120.1(4) . . ?
C36 C37 C38 119.7(5) . . ?
C39 C38 C37 120.7(6) . . ?
C38 C39 C40 120.0(5) . . ?
C39 C40 C41 121.0(6) . . ?
C36 C41 C40 119.6(5) . . ?
C43 C42 C47 118.5(5) . . ?
C43 C42 P3 121.6(4) . . ?
C47 C42 P3 119.6(4) . . ?
C42 C43 C44 120.9(6) . . ?
C45 C44 C43 120.2(6) . . ?
C46 C45 C44 119.5(6) . . ?
C45 C46 C47 120.4(6) . . ?
C42 C47 C46 120.6(6) . . ?
C53 C48 C49 117.4(5) . . ?
C53 C48 P4 122.3(4) . . ?
C49 C48 P4 119.7(4) . . ?
C48 C49 C50 120.6(5) . . ?
C51 C50 C49 120.1(6) . . ?
C52 C51 C50 120.2(6) . . ?
C51 C52 C53 119.7(6) . . ?
C48 C53 C52 122.1(6) . . ?
C59 C54 C55 118.3(5) . . ?
C59 C54 P5 125.7(4) . . ?
C55 C54 P5 116.0(4) . . ?
C56 C55 C54 119.9(5) . . ?
C57 C56 C55 120.3(5) . . ?
C58 C57 C56 120.8(5) . . ?
C57 C58 C59 119.4(6) . . ?
C54 C59 C58 121.3(5) . . ?
C103 C102 C101 157(3) . . ?
C102 C103 C103 152(3) . 3_767 ?

_diffrn_measured_fraction_theta_max 0.927
_diffrn_reflns_theta_full        28.29
_diffrn_measured_fraction_theta_full 0.927
_refine_diff_density_max         0.772
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.088
#===end

data_(NacNac)Rh(P5Et5)
_database_code_depnum_ccdc_archive 'CCDC 669402'

_audit_creation_method           SHELXL-97
_chemical_formula_sum            'C39 H66 N2 P5 Rh'
_chemical_formula_weight         820.70

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'
P P 0.1023 0.0942 '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   P2(1)/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                   12.7417(15)
_cell_length_b                   17.733(2)
_cell_length_c                   19.684(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.2450(10)
_cell_angle_gamma                90.00
_cell_volume                     4329.3(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_theta_min      2.0
_cell_measurement_theta_max      25.0
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1736
_exptl_absorpt_coefficient_mu    0.607
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.184656
_exptl_absorpt_correction_T_max  1.00000
_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_reflns_number            40358
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_sigmaI/netI    0.0257
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.74
_diffrn_reflns_theta_max         25.00
_reflns_number_total             7614
_reflns_number_gt                6478
_reflns_threshold_expression     >2sigma(I)
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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.
The methyl Hatom coordinates were calculated and may not be totally reliable.
;

_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^)+(0.1092P)^2^+2.4563P] 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    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         7614
_refine_ls_number_parameters     424
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0579
_refine_ls_wR_factor_ref         0.1564
_refine_ls_wR_factor_gt          0.1480
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_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 0.95558(2) 0.172531(16) 0.232592(15) 0.03990(13) Uani 1 1 d . . .
P1 P 1.06819(9) 0.23535(6) 0.32284(6) 0.0482(3) Uani 1 1 d . . .
P2 P 1.21916(9) 0.22021(6) 0.28594(6) 0.0501(3) Uani 1 1 d . . .
P3 P 1.11988(8) 0.13848(6) 0.21615(6) 0.0449(3) Uani 1 1 d . . .
P4 P 1.14583(9) 0.02976(6) 0.26971(6) 0.0455(3) Uani 1 1 d . . .
P5 P 0.98751(9) 0.05905(6) 0.29229(6) 0.0489(3) Uani 1 1 d . . .
N1 N 0.8159(3) 0.20085(19) 0.27036(17) 0.0424(7) Uani 1 1 d . . .
N2 N 0.8920(3) 0.23869(18) 0.14070(17) 0.0431(7) Uani 1 1 d . . .
C1 C 0.7888(3) 0.1549(2) 0.3240(2) 0.0469(9) Uani 1 1 d . . .
C2 C 0.7349(3) 0.0868(2) 0.3044(2) 0.0512(10) Uani 1 1 d . . .
C3 C 0.7079(4) 0.0411(3) 0.3557(3) 0.0620(12) Uani 1 1 d . . .
H3A H 0.6732 -0.0059 0.3429 0.074 Uiso 1 1 calc R . .
C4 C 0.7308(4) 0.0633(3) 0.4241(3) 0.0651(13) Uani 1 1 d . . .
H4A H 0.7112 0.0320 0.4583 0.078 Uiso 1 1 calc R . .
C5 C 0.7820(4) 0.1307(3) 0.4435(2) 0.0575(11) Uani 1 1 d . . .
H5A H 0.7966 0.1454 0.4911 0.069 Uiso 1 1 calc R . .
C6 C 0.8132(3) 0.1781(2) 0.3952(2) 0.0504(10) Uani 1 1 d . . .
C7 C 0.6983(4) 0.0638(3) 0.2281(2) 0.0534(10) Uani 1 1 d . . .
H7A H 0.7426 0.0930 0.2013 0.064 Uiso 1 1 calc R . .
C8 C 0.5806(4) 0.0859(4) 0.1997(3) 0.0774(15) Uani 1 1 d . . .
H8A H 0.5712 0.1396 0.2085 0.116 Uiso 1 1 calc R . .
H8B H 0.5345 0.0559 0.2230 0.116 Uiso 1 1 calc R . .
H8C H 0.5605 0.0762 0.1493 0.116 Uiso 1 1 calc R . .
C9 C 0.7143(5) -0.0205(3) 0.2147(3) 0.0698(13) Uani 1 1 d . . .
H9A H 0.7900 -0.0341 0.2332 0.105 Uiso 1 1 calc R . .
H9B H 0.6947 -0.0304 0.1644 0.105 Uiso 1 1 calc R . .
H9C H 0.6684 -0.0506 0.2380 0.105 Uiso 1 1 calc R . .
C10 C 0.8714(4) 0.2509(3) 0.4212(2) 0.0563(11) Uani 1 1 d . . .
H10A H 0.8946 0.2751 0.3811 0.068 Uiso 1 1 calc R . .
C11 C 0.7990(5) 0.3070(3) 0.4483(3) 0.0746(15) Uani 1 1 d . . .
H11A H 0.7338 0.3165 0.4118 0.112 Uiso 1 1 calc R . .
H11B H 0.8381 0.3544 0.4609 0.112 Uiso 1 1 calc R . .
H11C H 0.7787 0.2859 0.4895 0.112 Uiso 1 1 calc R . .
C12 C 0.9717(4) 0.2373(3) 0.4789(3) 0.0704(14) Uani 1 1 d . . .
H12A H 1.0192 0.2016 0.4625 0.106 Uiso 1 1 calc R . .
H12B H 0.9507 0.2165 0.5199 0.106 Uiso 1 1 calc R . .
H12C H 1.0099 0.2851 0.4913 0.106 Uiso 1 1 calc R . .
C13 C 0.6518(4) 0.2742(3) 0.2749(3) 0.0591(11) Uani 1 1 d . . .
H13A H 0.6542 0.2433 0.3165 0.089 Uiso 1 1 calc R . .
H13B H 0.5845 0.2643 0.2404 0.089 Uiso 1 1 calc R . .
H13C H 0.6552 0.3277 0.2878 0.089 Uiso 1 1 calc R . .
C14 C 0.7472(3) 0.2546(2) 0.2437(2) 0.0467(9) Uani 1 1 d . . .
C15 C 0.7490(3) 0.2971(2) 0.1835(2) 0.0512(10) Uani 1 1 d . . .
H15A H 0.7043 0.3406 0.1766 0.061 Uiso 1 1 calc R . .
C16 C 0.8075(3) 0.2843(2) 0.1323(2) 0.0474(9) Uani 1 1 d . . .
C17 C 0.7636(4) 0.3250(3) 0.0640(3) 0.0577(11) Uani 1 1 d . . .
H17A H 0.8088 0.3135 0.0312 0.087 Uiso 1 1 calc R . .
H17B H 0.7642 0.3795 0.0724 0.087 Uiso 1 1 calc R . .
H17C H 0.6896 0.3083 0.0443 0.087 Uiso 1 1 calc R . .
C18 C 0.9346(3) 0.2257(2) 0.0800(2) 0.0456(9) Uani 1 1 d . . .
C19 C 0.9088(3) 0.1583(2) 0.0426(2) 0.0489(9) Uani 1 1 d . . .
C20 C 0.9488(4) 0.1466(3) -0.0167(2) 0.0581(11) Uani 1 1 d . . .
H20A H 0.9305 0.1016 -0.0430 0.070 Uiso 1 1 calc R . .
C21 C 1.0143(4) 0.1989(3) -0.0382(2) 0.0601(12) Uani 1 1 d . . .
H21A H 1.0418 0.1894 -0.0783 0.072 Uiso 1 1 calc R . .
C22 C 1.0397(3) 0.2647(3) -0.0015(2) 0.0529(10) Uani 1 1 d . . .
H22A H 1.0846 0.3007 -0.0168 0.063 Uiso 1 1 calc R . .
C23 C 1.0010(3) 0.2798(2) 0.0577(2) 0.0498(10) Uani 1 1 d . . .
C24 C 0.8383(4) 0.0991(3) 0.0662(2) 0.0538(10) Uani 1 1 d . . .
H24A H 0.8616 0.0957 0.1182 0.065 Uiso 1 1 calc R . .
C25 C 0.7184(4) 0.1219(3) 0.0483(3) 0.0650(12) Uani 1 1 d . . .
H25A H 0.7107 0.1722 0.0670 0.098 Uiso 1 1 calc R . .
H25B H 0.6769 0.0855 0.0690 0.098 Uiso 1 1 calc R . .
H25C H 0.6915 0.1224 -0.0025 0.098 Uiso 1 1 calc R . .
C26 C 0.8494(5) 0.0204(3) 0.0373(3) 0.0719(14) Uani 1 1 d . . .
H26A H 0.9255 0.0055 0.0486 0.108 Uiso 1 1 calc R . .
H26B H 0.8222 0.0208 -0.0135 0.108 Uiso 1 1 calc R . .
H26C H 0.8076 -0.0156 0.0582 0.108 Uiso 1 1 calc R . .
C27 C 1.0329(4) 0.3534(3) 0.0963(2) 0.0542(10) Uani 1 1 d . . .
H27A H 0.9921 0.3578 0.1339 0.065 Uiso 1 1 calc R . .
C28 C 1.1538(4) 0.3550(3) 0.1305(3) 0.0647(12) Uani 1 1 d . . .
H28A H 1.1723 0.3113 0.1615 0.097 Uiso 1 1 calc R . .
H28B H 1.1710 0.4015 0.1577 0.097 Uiso 1 1 calc R . .
H28C H 1.1951 0.3533 0.0943 0.097 Uiso 1 1 calc R . .
C29 C 1.0058(5) 0.4228(3) 0.0477(3) 0.0706(14) Uani 1 1 d . . .
H29A H 0.9287 0.4227 0.0254 0.106 Uiso 1 1 calc R . .
H29B H 1.0477 0.4207 0.0118 0.106 Uiso 1 1 calc R . .
H29C H 1.0237 0.4691 0.0752 0.106 Uiso 1 1 calc R . .
C30 C 1.0367(4) 0.3343(2) 0.2921(3) 0.0531(10) Uani 1 1 d . . .
H30A H 1.0493 0.3398 0.2445 0.064 Uiso 1 1 calc R . .
H30B H 0.9596 0.3448 0.2895 0.064 Uiso 1 1 calc R . .
C31 C 1.1044(5) 0.3910(3) 0.3396(3) 0.0851(18) Uani 1 1 d . . .
H31A H 1.0855 0.4420 0.3216 0.128 Uiso 1 1 calc R . .
H31B H 1.1809 0.3815 0.3416 0.128 Uiso 1 1 calc R . .
H31C H 1.0911 0.3865 0.3865 0.128 Uiso 1 1 calc R . .
C33 C 1.4078(4) 0.1364(3) 0.3395(3) 0.0659(13) Uani 1 1 d . . .
H33A H 1.4511 0.1087 0.3792 0.099 Uiso 1 1 calc R . .
H33B H 1.4500 0.1786 0.3276 0.099 Uiso 1 1 calc R . .
H33C H 1.3875 0.1026 0.2993 0.099 Uiso 1 1 calc R . .
C34 C 1.1683(3) 0.1319(3) 0.1356(2) 0.0509(10) Uani 1 1 d . . .
H34A H 1.1250 0.0935 0.1050 0.061 Uiso 1 1 calc R . .
H34B H 1.1558 0.1809 0.1110 0.061 Uiso 1 1 calc R . .
C35 C 1.2868(4) 0.1117(3) 0.1465(3) 0.0650(13) Uani 1 1 d . . .
H35A H 1.3063 0.1093 0.1012 0.097 Uiso 1 1 calc R . .
H35B H 1.2999 0.0625 0.1696 0.097 Uiso 1 1 calc R . .
H35C H 1.3307 0.1501 0.1756 0.097 Uiso 1 1 calc R . .
C36 C 1.0978(4) -0.0358(3) 0.1952(3) 0.0598(11) Uani 1 1 d . . .
H36A H 1.0287 -0.0174 0.1660 0.072 Uiso 1 1 calc R . .
H36B H 1.1512 -0.0380 0.1658 0.072 Uiso 1 1 calc R . .
C37 C 1.0827(4) -0.1129(3) 0.2231(3) 0.0705(14) Uani 1 1 d . . .
H37A H 1.0575 -0.1477 0.1841 0.106 Uiso 1 1 calc R . .
H37B H 1.0293 -0.1103 0.2518 0.106 Uiso 1 1 calc R . .
H37C H 1.1516 -0.1309 0.2516 0.106 Uiso 1 1 calc R . .
C38 C 1.0261(4) 0.0541(3) 0.3889(2) 0.0596(12) Uani 1 1 d . . .
H38A H 1.0929 0.0835 0.4063 0.071 Uiso 1 1 calc R . .
H38B H 0.9683 0.0765 0.4086 0.071 Uiso 1 1 calc R . .
C39 C 1.0442(6) -0.0269(4) 0.4126(3) 0.091(2) Uani 1 1 d . . .
H39A H 1.0647 -0.0287 0.4637 0.137 Uiso 1 1 calc R . .
H39B H 1.1020 -0.0488 0.3935 0.137 Uiso 1 1 calc R . .
H39C H 0.9776 -0.0557 0.3959 0.137 Uiso 1 1 calc R . .
C206 C 1.3064(4) 0.1666(3) 0.3587(3) 0.0561(11) Uani 1 1 d . . .
H20B H 1.3274 0.2000 0.3999 0.067 Uiso 1 1 calc R . .
H20C H 1.2648 0.1239 0.3715 0.067 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 0.0371(2) 0.0395(2) 0.0432(2) 0.00164(12) 0.00958(13) 0.00227(11)
P1 0.0465(6) 0.0481(6) 0.0504(6) -0.0012(5) 0.0117(5) 0.0015(5)
P2 0.0449(6) 0.0489(6) 0.0564(6) 0.0015(5) 0.0111(5) -0.0016(5)
P3 0.0420(5) 0.0467(6) 0.0465(6) 0.0020(4) 0.0109(4) 0.0022(4)
P4 0.0430(6) 0.0423(6) 0.0506(6) 0.0017(4) 0.0097(4) 0.0039(4)
P5 0.0468(6) 0.0467(6) 0.0548(6) 0.0054(5) 0.0150(5) 0.0033(5)
N1 0.0394(17) 0.0430(17) 0.0462(18) -0.0018(14) 0.0126(14) 0.0016(14)
N2 0.0427(17) 0.0431(18) 0.0431(17) 0.0044(14) 0.0088(14) 0.0026(14)
C1 0.041(2) 0.049(2) 0.053(2) 0.0003(18) 0.0151(18) 0.0069(17)
C2 0.046(2) 0.049(2) 0.063(3) 0.0021(19) 0.020(2) 0.0008(18)
C3 0.058(3) 0.054(3) 0.078(3) 0.004(2) 0.024(2) -0.002(2)
C4 0.063(3) 0.068(3) 0.071(3) 0.013(2) 0.031(3) -0.001(2)
C5 0.055(3) 0.070(3) 0.053(2) 0.005(2) 0.022(2) 0.008(2)
C6 0.042(2) 0.051(2) 0.061(3) 0.0026(19) 0.0160(19) 0.0045(17)
C7 0.047(2) 0.054(2) 0.059(3) -0.003(2) 0.013(2) -0.0059(19)
C8 0.063(3) 0.087(4) 0.077(3) -0.013(3) 0.005(3) 0.004(3)
C9 0.074(3) 0.055(3) 0.081(3) -0.008(2) 0.018(3) -0.008(2)
C10 0.052(2) 0.063(3) 0.056(3) -0.007(2) 0.017(2) -0.004(2)
C11 0.073(3) 0.067(3) 0.087(4) -0.019(3) 0.025(3) 0.002(3)
C12 0.061(3) 0.088(4) 0.060(3) -0.010(3) 0.011(2) -0.004(3)
C13 0.051(2) 0.062(3) 0.067(3) 0.003(2) 0.020(2) 0.014(2)
C14 0.040(2) 0.046(2) 0.055(2) -0.0053(18) 0.0145(18) -0.0004(17)
C15 0.046(2) 0.046(2) 0.061(3) 0.000(2) 0.0110(19) 0.0098(18)
C16 0.044(2) 0.045(2) 0.051(2) -0.0003(18) 0.0074(18) 0.0012(17)
C17 0.054(3) 0.057(3) 0.061(3) 0.012(2) 0.010(2) 0.014(2)
C18 0.041(2) 0.050(2) 0.044(2) 0.0029(17) 0.0054(16) 0.0083(17)
C19 0.046(2) 0.053(2) 0.044(2) -0.0004(18) 0.0038(18) 0.0053(18)
C20 0.053(3) 0.066(3) 0.053(2) -0.009(2) 0.007(2) 0.008(2)
C21 0.056(3) 0.078(3) 0.047(2) 0.002(2) 0.014(2) 0.009(2)
C22 0.047(2) 0.064(3) 0.047(2) 0.011(2) 0.0080(18) 0.006(2)
C23 0.048(2) 0.053(2) 0.048(2) 0.0077(18) 0.0079(18) 0.0057(19)
C24 0.057(3) 0.054(2) 0.048(2) -0.0054(19) 0.0064(19) -0.001(2)
C25 0.056(3) 0.067(3) 0.072(3) -0.011(2) 0.013(2) -0.007(2)
C26 0.076(3) 0.058(3) 0.082(4) -0.012(3) 0.018(3) 0.000(3)
C27 0.059(3) 0.050(2) 0.054(2) 0.0073(19) 0.015(2) -0.003(2)
C28 0.068(3) 0.063(3) 0.060(3) 0.008(2) 0.009(2) -0.006(2)
C29 0.077(3) 0.057(3) 0.075(3) 0.015(2) 0.013(3) 0.002(2)
C30 0.052(2) 0.049(2) 0.056(3) -0.0015(19) 0.009(2) 0.0061(19)
C31 0.094(4) 0.047(3) 0.101(4) -0.011(3) -0.005(3) -0.003(3)
C33 0.054(3) 0.076(3) 0.064(3) -0.002(2) 0.005(2) 0.011(2)
C34 0.047(2) 0.058(3) 0.050(2) 0.0048(19) 0.0151(18) 0.0063(19)
C35 0.056(3) 0.086(4) 0.057(3) 0.008(2) 0.022(2) 0.018(2)
C36 0.056(3) 0.061(3) 0.062(3) -0.011(2) 0.013(2) 0.002(2)
C37 0.071(3) 0.051(3) 0.084(4) -0.013(2) 0.007(3) -0.007(2)
C38 0.065(3) 0.069(3) 0.048(2) 0.013(2) 0.020(2) 0.019(2)
C39 0.117(5) 0.094(4) 0.071(4) 0.032(3) 0.040(4) 0.040(4)
C206 0.046(2) 0.058(3) 0.060(3) -0.002(2) 0.003(2) -0.0016(19)

_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 2.140(3) . ?
Rh1 N2 2.152(3) . ?
Rh1 P3 2.2721(11) . ?
Rh1 P1 2.2993(12) . ?
Rh1 P5 2.3189(12) . ?
P1 C30 1.870(4) . ?
P1 P2 2.2226(16) . ?
P2 C206 1.859(5) . ?
P2 P3 2.1890(16) . ?
P3 C34 1.832(4) . ?
P3 P4 2.1858(15) . ?
P4 C36 1.862(5) . ?
P4 P5 2.2243(15) . ?
P5 C38 1.854(5) . ?
N1 C14 1.319(5) . ?
N1 C1 1.437(5) . ?
N2 C16 1.327(5) . ?
N2 C18 1.440(5) . ?
C1 C2 1.399(6) . ?
C1 C6 1.425(6) . ?
C2 C3 1.396(6) . ?
C2 C7 1.523(6) . ?
C3 C4 1.369(7) . ?
C4 C5 1.372(7) . ?
C5 C6 1.394(6) . ?
C6 C10 1.518(6) . ?
C7 C8 1.528(7) . ?
C7 C9 1.539(7) . ?
C10 C12 1.522(7) . ?
C10 C11 1.533(7) . ?
C13 C14 1.523(6) . ?
C14 C15 1.409(6) . ?
C15 C16 1.402(6) . ?
C16 C17 1.515(6) . ?
C18 C19 1.403(6) . ?
C18 C23 1.413(6) . ?
C19 C20 1.394(6) . ?
C19 C24 1.521(6) . ?
C20 C21 1.376(7) . ?
C21 C22 1.372(7) . ?
C22 C23 1.391(6) . ?
C23 C27 1.519(6) . ?
C24 C26 1.526(7) . ?
C24 C25 1.540(6) . ?
C27 C28 1.533(7) . ?
C27 C29 1.550(6) . ?
C30 C31 1.503(7) . ?
C33 C206 1.524(7) . ?
C34 C35 1.519(6) . ?
C36 C37 1.502(7) . ?
C38 C39 1.511(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Rh1 N2 88.93(13) . . ?
N1 Rh1 P3 168.16(9) . . ?
N2 Rh1 P3 101.93(9) . . ?
N1 Rh1 P1 92.26(9) . . ?
N2 Rh1 P1 115.67(10) . . ?
P3 Rh1 P1 78.85(4) . . ?
N1 Rh1 P5 95.22(9) . . ?
N2 Rh1 P5 152.56(10) . . ?
P3 Rh1 P5 77.36(4) . . ?
P1 Rh1 P5 91.31(4) . . ?
C30 P1 P2 98.35(16) . . ?
C30 P1 Rh1 98.93(15) . . ?
P2 P1 Rh1 97.05(5) . . ?
C206 P2 P3 107.61(15) . . ?
C206 P2 P1 102.68(16) . . ?
P3 P2 P1 82.30(6) . . ?
C34 P3 P4 108.54(15) . . ?
C34 P3 P2 108.94(16) . . ?
P4 P3 P2 106.23(6) . . ?
C34 P3 Rh1 130.09(14) . . ?
P4 P3 Rh1 102.02(5) . . ?
P2 P3 Rh1 98.83(5) . . ?
C36 P4 P3 100.62(17) . . ?
C36 P4 P5 98.85(16) . . ?
P3 P4 P5 81.17(5) . . ?
C38 P5 P4 98.88(16) . . ?
C38 P5 Rh1 122.39(17) . . ?
P4 P5 Rh1 99.39(5) . . ?
C14 N1 C1 116.9(3) . . ?
C14 N1 Rh1 124.1(3) . . ?
C1 N1 Rh1 118.8(2) . . ?
C16 N2 C18 116.3(3) . . ?
C16 N2 Rh1 125.1(3) . . ?
C18 N2 Rh1 118.0(2) . . ?
C2 C1 C6 120.2(4) . . ?
C2 C1 N1 118.3(4) . . ?
C6 C1 N1 121.5(4) . . ?
C3 C2 C1 119.3(4) . . ?
C3 C2 C7 119.1(4) . . ?
C1 C2 C7 121.5(4) . . ?
C4 C3 C2 120.8(5) . . ?
C3 C4 C5 120.3(5) . . ?
C4 C5 C6 121.9(5) . . ?
C5 C6 C1 117.6(4) . . ?
C5 C6 C10 118.4(4) . . ?
C1 C6 C10 123.9(4) . . ?
C2 C7 C8 110.2(4) . . ?
C2 C7 C9 114.0(4) . . ?
C8 C7 C9 110.1(4) . . ?
C6 C10 C12 112.3(4) . . ?
C6 C10 C11 112.5(4) . . ?
C12 C10 C11 108.3(4) . . ?
N1 C14 C15 125.7(4) . . ?
N1 C14 C13 121.5(4) . . ?
C15 C14 C13 112.7(4) . . ?
C16 C15 C14 129.2(4) . . ?
N2 C16 C15 124.0(4) . . ?
N2 C16 C17 121.7(4) . . ?
C15 C16 C17 114.3(4) . . ?
C19 C18 C23 120.1(4) . . ?
C19 C18 N2 118.9(4) . . ?
C23 C18 N2 121.0(4) . . ?
C20 C19 C18 118.6(4) . . ?
C20 C19 C24 120.6(4) . . ?
C18 C19 C24 120.8(4) . . ?
C21 C20 C19 121.4(5) . . ?
C22 C21 C20 119.9(4) . . ?
C21 C22 C23 121.2(4) . . ?
C22 C23 C18 118.8(4) . . ?
C22 C23 C27 118.6(4) . . ?
C18 C23 C27 122.6(4) . . ?
C19 C24 C26 113.9(4) . . ?
C19 C24 C25 111.9(4) . . ?
C26 C24 C25 109.1(4) . . ?
C23 C27 C28 111.3(4) . . ?
C23 C27 C29 112.1(4) . . ?
C28 C27 C29 108.4(4) . . ?
C31 C30 P1 112.1(3) . . ?
C35 C34 P3 114.5(3) . . ?
C37 C36 P4 109.0(3) . . ?
C39 C38 P5 110.3(4) . . ?
C33 C206 P2 112.3(4) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.273
_refine_diff_density_min         -0.261
_refine_diff_density_rms         0.136
#===end