# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2012


data_global
_journal_name_full               'Dalton Trans.'
_journal_coden_cambridge         0222
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_address     
;
The University of Texas at Austin
Dept. of Chemistry and Biochemistry
1 University Station Stop A5300
Austin, TX
78712
;
_publ_contact_author_email       rajones@mail.utexas.edu
_publ_contact_author_fax         01(512)4716822
_publ_contact_author_phone       01(512)4711706
_publ_contact_author_name        'Richard A. Jones'
#TrackingRef 'Compound 1.cif'

_publ_section_title              
;
Rhodium Pyrazolate Complexes as Potential MOCVD Precursors
;
loop_
_publ_author_name
'Joseph H. Rivers'
'Lauren J. DePue Anderson'
'Cotton M. N. Starr'
'Richard A. Jones'

data_Rh2Pz2E4
_database_code_depnum_ccdc_archive 'CCDC 858611'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
bis((\m2-3,5-bis(trifluoromethyl)pyrazolato)-bis(\h2-ethylene)-rhodium(i))
;

_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H18 F12 N4 Rh2'
_chemical_formula_sum            'C18 H18 F12 N4 Rh2'
_chemical_formula_weight         724.18

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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                   9.3215(17)
_cell_length_b                   19.009(3)
_cell_length_c                   13.182(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.582(5)
_cell_angle_gamma                90.00
_cell_volume                     2288.2(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    20778
_cell_measurement_theta_min      3.1
_cell_measurement_theta_max      28.1

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03

_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.102
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1408
_exptl_absorpt_coefficient_mu    1.555
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.652
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_process_details   
;
Abscor. T. Higashi (2001).
The Rigaku Corporation, Tokyo, Japan.
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku AFC-12 with Saturn 724+CCD'
_diffrn_measurement_method       \w-scan
_diffrn_detector_area_resol_mean 28.5714

_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            26234
_diffrn_reflns_av_R_equivalents  0.1070
_diffrn_reflns_av_sigmaI/netI    0.0639
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.09
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4027
_reflns_number_gt                3069
_reflns_threshold_expression     >2sigma(I)

_publ_section_references         
;
Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C.,
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R. Sir97.
(1999) J. Appl. Cryst. 32, 115-119.

Farrugia, L. J. (1999) J. Appl. Cryst., 32, 837-838. An Integrated System
of Windows Programs for the Solution, Refinement and Analysis of
Single Crystal X-ray Diffraction Data.

Sheldrick, G. M. (1998). SHELXTL/PC. Release 5.10. Siemens
Analytical X-ray Instruments, Inc., Madison, WI, USA.

Spek, A. L. (1998) PLATON, A Multipurpose Crystallographic Tool, Utrecht
University, Utrecht, The Netherlands.
;

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    
;

SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C.,
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
;
_computing_structure_refinement  'XL SHELXTL/PC, Siemens Analytical'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'CIFTAB (Sheldrick, 2008)'

_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^)+(0.0388P)^2^+2.0000P] 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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4027
_refine_ls_number_parameters     325
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_gt           0.0487
_refine_ls_wR_factor_ref         0.1002
_refine_ls_wR_factor_gt          0.0915
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.086
_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 -0.01112(6) 0.16460(2) 0.79446(4) 0.02688(15) Uani 1 1 d . . .
Rh2 Rh 0.30591(6) 0.14629(3) 0.75613(4) 0.03001(16) Uani 1 1 d . . .
N1 N -0.0009(5) 0.1443(2) 0.6382(4) 0.0284(12) Uani 1 1 d . . .
N2 N 0.1372(5) 0.1316(3) 0.6244(4) 0.0290(12) Uani 1 1 d . . .
N3 N 0.0721(5) 0.0614(2) 0.8172(4) 0.0264(12) Uani 1 1 d . . .
N4 N 0.2143(6) 0.0538(2) 0.8075(4) 0.0288(12) Uani 1 1 d . . .
F1 F -0.3107(4) 0.1173(2) 0.6172(3) 0.0497(11) Uani 1 1 d . . .
F2 F -0.2955(5) 0.2053(2) 0.5201(4) 0.0660(13) Uani 1 1 d . . .
F3 F -0.3260(5) 0.1019(3) 0.4545(3) 0.0717(14) Uani 1 1 d . . .
F4 F 0.3046(5) 0.1388(2) 0.4342(4) 0.0677(13) Uani 1 1 d . . .
F5 F 0.2202(5) 0.0346(2) 0.4138(3) 0.0644(13) Uani 1 1 d . . .
F6 F 0.3690(5) 0.0635(2) 0.5543(3) 0.0593(12) Uani 1 1 d . . .
F7 F -0.2300(4) 0.0288(2) 0.7873(3) 0.0452(10) Uani 1 1 d . . .
F8 F -0.1774(4) -0.08097(19) 0.8056(3) 0.0503(11) Uani 1 1 d . . .
F9 F -0.1507(4) -0.0145(2) 0.9381(3) 0.0525(11) Uani 1 1 d . . .
F10 F 0.4517(4) -0.0160(2) 0.7338(3) 0.0532(11) Uani 1 1 d . . .
F11 F 0.3861(5) -0.1131(2) 0.7934(4) 0.0752(15) Uani 1 1 d . . .
F12 F 0.4940(5) -0.0330(3) 0.8965(3) 0.0666(13) Uani 1 1 d . . .
C1 C -0.2566(8) 0.1373(4) 0.5359(5) 0.0400(17) Uani 1 1 d . . .
C2 C -0.0955(7) 0.1268(3) 0.5499(5) 0.0305(15) Uani 1 1 d . . .
C3 C -0.0193(7) 0.1020(3) 0.4779(5) 0.0375(17) Uani 1 1 d . . .
H3 H -0.0578 0.0861 0.4095 0.045 Uiso 1 1 calc R . .
C4 C 0.1262(7) 0.1054(3) 0.5281(5) 0.0308(15) Uani 1 1 d . . .
C5 C 0.2569(9) 0.0856(4) 0.4841(5) 0.0431(18) Uani 1 1 d . . .
C6 C -0.1352(7) -0.0164(3) 0.8395(5) 0.0342(16) Uani 1 1 d . . .
C7 C 0.0194(7) -0.0032(3) 0.8279(4) 0.0281(15) Uani 1 1 d . . .
C8 C 0.1279(7) -0.0528(3) 0.8273(5) 0.0332(16) Uani 1 1 d . . .
H8 H 0.1205 -0.1023 0.8342 0.040 Uiso 1 1 calc R . .
C9 C 0.2474(7) -0.0155(3) 0.8147(5) 0.0297(15) Uani 1 1 d . . .
C10 C 0.3939(7) -0.0438(4) 0.8093(6) 0.0394(17) Uani 1 1 d . . .
C11 C -0.0148(8) 0.2733(3) 0.7570(6) 0.0413(18) Uani 1 1 d . . .
H11A H 0.0383 0.3051 0.8112 0.050 Uiso 1 1 calc R . .
H11B H -0.0013 0.2853 0.6864 0.050 Uiso 1 1 calc R . .
C12 C -0.1533(8) 0.2538(3) 0.7661(6) 0.0440(18) Uani 1 1 d . . .
H12A H -0.2288 0.2531 0.7015 0.053 Uiso 1 1 calc R . .
H12B H -0.1891 0.2729 0.8264 0.053 Uiso 1 1 calc R . .
C13 C 0.0619(8) 0.1923(4) 0.9547(5) 0.0433(18) Uani 1 1 d . . .
H13A H 0.1485 0.1666 0.9930 0.052 Uiso 1 1 calc R . .
H13B H 0.0626 0.2431 0.9716 0.052 Uiso 1 1 calc R . .
C14 C -0.0698(8) 0.1586(4) 0.9437(5) 0.0424(18) Uani 1 1 d . . .
H14A H -0.1541 0.1876 0.9535 0.051 Uiso 1 1 calc R . .
H14B H -0.0683 0.1112 0.9750 0.051 Uiso 1 1 calc R . .
C15 C 0.4175(9) 0.1657(5) 0.9122(6) 0.063(2) Uani 1 1 d . . .
H15A H 0.4319 0.2156 0.9332 0.075 Uiso 1 1 calc R . .
H15B H 0.3902 0.1353 0.9663 0.075 Uiso 1 1 calc R . .
C16 C 0.5153(9) 0.1380(5) 0.8579(7) 0.068(3) Uani 1 1 d . . .
H16A H 0.5510 0.0899 0.8772 0.081 Uiso 1 1 calc R . .
H16B H 0.5927 0.1702 0.8441 0.081 Uiso 1 1 calc R . .
C17 C 0.3408(9) 0.2544(4) 0.7265(7) 0.063(3) Uani 1 1 d . . .
H17A H 0.2544 0.2811 0.6903 0.076 Uiso 1 1 calc R . .
H17B H 0.4028 0.2811 0.7834 0.076 Uiso 1 1 calc R . .
C18 C 0.4113(9) 0.2161(4) 0.6670(6) 0.057(2) Uani 1 1 d . . .
H18A H 0.5196 0.2175 0.6847 0.069 Uiso 1 1 calc R . .
H18B H 0.3712 0.2174 0.5915 0.069 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 0.0325(3) 0.0222(3) 0.0266(3) -0.0016(2) 0.0074(2) 0.0015(2)
Rh2 0.0287(3) 0.0268(3) 0.0339(3) -0.0017(2) 0.0048(2) -0.0023(2)
N1 0.029(3) 0.027(3) 0.028(3) -0.001(2) 0.004(2) 0.000(2)
N2 0.031(3) 0.029(3) 0.028(3) -0.002(2) 0.009(2) 0.005(2)
N3 0.027(3) 0.023(3) 0.029(3) 0.000(2) 0.004(2) -0.001(2)
N4 0.036(3) 0.026(3) 0.027(3) -0.003(2) 0.011(2) -0.002(2)
F1 0.042(3) 0.063(3) 0.045(3) 0.006(2) 0.011(2) -0.002(2)
F2 0.054(3) 0.056(3) 0.087(4) 0.027(3) 0.011(3) 0.013(2)
F3 0.051(3) 0.106(4) 0.051(3) -0.025(3) -0.008(2) -0.009(3)
F4 0.074(3) 0.069(3) 0.073(3) 0.018(3) 0.043(3) 0.007(2)
F5 0.081(3) 0.065(3) 0.052(3) -0.021(2) 0.027(3) 0.008(2)
F6 0.055(3) 0.080(3) 0.044(3) 0.003(2) 0.013(2) 0.026(2)
F7 0.035(2) 0.049(2) 0.052(3) 0.007(2) 0.009(2) 0.0019(19)
F8 0.052(3) 0.037(2) 0.062(3) -0.009(2) 0.013(2) -0.0174(19)
F9 0.056(3) 0.069(3) 0.036(2) 0.001(2) 0.018(2) -0.015(2)
F10 0.039(2) 0.072(3) 0.051(3) 0.004(2) 0.016(2) 0.009(2)
F11 0.068(3) 0.034(3) 0.128(5) -0.006(3) 0.030(3) 0.017(2)
F12 0.052(3) 0.094(4) 0.046(3) -0.002(2) -0.008(2) 0.018(3)
C1 0.041(4) 0.046(4) 0.031(4) 0.001(3) 0.002(3) 0.000(3)
C2 0.039(4) 0.026(3) 0.027(4) 0.003(3) 0.006(3) -0.005(3)
C3 0.046(5) 0.037(4) 0.027(4) 0.004(3) 0.002(3) -0.001(3)
C4 0.044(4) 0.024(3) 0.028(4) 0.001(3) 0.015(3) -0.003(3)
C5 0.059(5) 0.041(4) 0.033(4) -0.003(4) 0.019(4) 0.010(4)
C6 0.044(4) 0.031(4) 0.030(4) 0.003(3) 0.011(3) -0.004(3)
C7 0.041(4) 0.025(4) 0.020(3) -0.003(3) 0.010(3) -0.001(3)
C8 0.048(4) 0.023(3) 0.026(4) 0.001(3) 0.002(3) 0.006(3)
C9 0.040(4) 0.024(4) 0.028(4) 0.001(3) 0.013(3) -0.001(3)
C10 0.038(4) 0.035(4) 0.045(5) 0.001(3) 0.005(4) 0.009(3)
C11 0.062(5) 0.015(3) 0.051(5) 0.006(3) 0.021(4) 0.010(3)
C12 0.038(4) 0.031(4) 0.061(5) 0.000(4) 0.006(4) 0.008(3)
C13 0.055(5) 0.045(4) 0.028(4) -0.012(3) 0.005(4) -0.006(4)
C14 0.061(5) 0.048(5) 0.023(4) -0.002(3) 0.019(3) 0.009(4)
C15 0.050(5) 0.082(6) 0.051(5) -0.015(5) -0.005(4) -0.013(5)
C16 0.038(5) 0.066(6) 0.086(7) -0.008(5) -0.018(5) 0.003(4)
C17 0.058(6) 0.030(4) 0.111(8) 0.013(4) 0.038(6) -0.004(4)
C18 0.062(6) 0.050(5) 0.067(6) 0.008(4) 0.030(5) -0.014(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 N3 2.108(5) . ?
Rh1 N1 2.117(5) . ?
Rh1 C11 2.123(6) . ?
Rh1 C12 2.139(6) . ?
Rh1 C14 2.148(6) . ?
Rh1 C13 2.151(6) . ?
Rh2 N2 2.114(5) . ?
Rh2 N4 2.124(5) . ?
Rh2 C17 2.129(7) . ?
Rh2 C18 2.138(7) . ?
Rh2 C15 2.143(8) . ?
Rh2 C16 2.141(8) . ?
N1 C2 1.353(8) . ?
N1 N2 1.357(7) . ?
N2 C4 1.348(7) . ?
N3 C7 1.341(7) . ?
N3 N4 1.365(7) . ?
N4 C9 1.350(7) . ?
F1 C1 1.328(7) . ?
F2 C1 1.346(8) . ?
F3 C1 1.321(8) . ?
F4 C5 1.331(8) . ?
F5 C5 1.338(8) . ?
F6 C5 1.317(8) . ?
F7 C6 1.321(7) . ?
F8 C6 1.339(7) . ?
F9 C6 1.337(7) . ?
F10 C10 1.333(8) . ?
F11 C10 1.333(8) . ?
F12 C10 1.343(8) . ?
C1 C2 1.490(9) . ?
C2 C3 1.377(9) . ?
C3 C4 1.387(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.498(9) . ?
C6 C7 1.501(9) . ?
C7 C8 1.384(8) . ?
C8 C9 1.358(8) . ?
C8 H8 0.9500 . ?
C9 C10 1.484(9) . ?
C11 C12 1.371(9) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.366(10) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.371(11) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.336(10) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?

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
N3 Rh1 N1 83.19(18) . . ?
N3 Rh1 C11 157.9(2) . . ?
N1 Rh1 C11 87.3(2) . . ?
N3 Rh1 C12 163.8(2) . . ?
N1 Rh1 C12 97.0(2) . . ?
C11 Rh1 C12 37.5(2) . . ?
N3 Rh1 C14 88.6(2) . . ?
N1 Rh1 C14 162.0(2) . . ?
C11 Rh1 C14 105.6(3) . . ?
C12 Rh1 C14 86.5(3) . . ?
N3 Rh1 C13 93.1(2) . . ?
N1 Rh1 C13 158.9(2) . . ?
C11 Rh1 C13 88.7(3) . . ?
C12 Rh1 C13 92.3(3) . . ?
C14 Rh1 C13 37.1(3) . . ?
N2 Rh2 N4 82.66(19) . . ?
N2 Rh2 C17 95.3(3) . . ?
N4 Rh2 C17 160.7(3) . . ?
N2 Rh2 C18 88.8(3) . . ?
N4 Rh2 C18 161.3(3) . . ?
C17 Rh2 C18 36.5(3) . . ?
N2 Rh2 C15 161.6(3) . . ?
N4 Rh2 C15 89.1(3) . . ?
C17 Rh2 C15 87.0(3) . . ?
C18 Rh2 C15 103.5(3) . . ?
N2 Rh2 C16 159.9(3) . . ?
N4 Rh2 C16 96.5(3) . . ?
C17 Rh2 C16 91.8(3) . . ?
C18 Rh2 C16 85.9(4) . . ?
C15 Rh2 C16 37.3(3) . . ?
C2 N1 N2 108.2(5) . . ?
C2 N1 Rh1 137.1(4) . . ?
N2 N1 Rh1 113.1(4) . . ?
C4 N2 N1 107.3(5) . . ?
C4 N2 Rh2 136.5(4) . . ?
N1 N2 Rh2 115.8(4) . . ?
C7 N3 N4 107.2(5) . . ?
C7 N3 Rh1 137.3(4) . . ?
N4 N3 Rh1 115.0(3) . . ?
C9 N4 N3 108.0(5) . . ?
C9 N4 Rh2 136.8(4) . . ?
N3 N4 Rh2 113.6(3) . . ?
F3 C1 F1 107.8(6) . . ?
F3 C1 F2 106.9(6) . . ?
F1 C1 F2 105.4(6) . . ?
F3 C1 C2 110.4(6) . . ?
F1 C1 C2 113.4(5) . . ?
F2 C1 C2 112.5(6) . . ?
N1 C2 C3 109.9(6) . . ?
N1 C2 C1 122.7(6) . . ?
C3 C2 C1 127.4(6) . . ?
C2 C3 C4 104.2(6) . . ?
C2 C3 H3 127.9 . . ?
C4 C3 H3 127.9 . . ?
N2 C4 C3 110.4(6) . . ?
N2 C4 C5 122.9(6) . . ?
C3 C4 C5 126.7(6) . . ?
F6 C5 F4 107.0(6) . . ?
F6 C5 F5 108.2(6) . . ?
F4 C5 F5 105.8(6) . . ?
F6 C5 C4 113.6(6) . . ?
F4 C5 C4 112.3(6) . . ?
F5 C5 C4 109.6(6) . . ?
F7 C6 F8 107.5(5) . . ?
F7 C6 F9 107.3(5) . . ?
F8 C6 F9 105.5(5) . . ?
F7 C6 C7 113.2(5) . . ?
F8 C6 C7 110.1(5) . . ?
F9 C6 C7 112.8(5) . . ?
N3 C7 C8 109.9(6) . . ?
N3 C7 C6 122.9(5) . . ?
C8 C7 C6 127.2(6) . . ?
C9 C8 C7 105.2(5) . . ?
C9 C8 H8 127.4 . . ?
C7 C8 H8 127.4 . . ?
N4 C9 C8 109.7(5) . . ?
N4 C9 C10 123.3(6) . . ?
C8 C9 C10 127.0(6) . . ?
F11 C10 F10 106.9(6) . . ?
F11 C10 F12 107.0(6) . . ?
F10 C10 F12 105.3(5) . . ?
F11 C10 C9 110.2(6) . . ?
F10 C10 C9 113.9(5) . . ?
F12 C10 C9 113.0(6) . . ?
C12 C11 Rh1 71.9(4) . . ?
C12 C11 H11A 116.4 . . ?
Rh1 C11 H11A 116.4 . . ?
C12 C11 H11B 116.4 . . ?
Rh1 C11 H11B 116.4 . . ?
H11A C11 H11B 113.4 . . ?
C11 C12 Rh1 70.6(4) . . ?
C11 C12 H12A 116.6 . . ?
Rh1 C12 H12A 116.6 . . ?
C11 C12 H12B 116.6 . . ?
Rh1 C12 H12B 116.6 . . ?
H12A C12 H12B 113.6 . . ?
C14 C13 Rh1 71.3(4) . . ?
C14 C13 H13A 116.5 . . ?
Rh1 C13 H13A 116.5 . . ?
C14 C13 H13B 116.5 . . ?
Rh1 C13 H13B 116.5 . . ?
H13A C13 H13B 113.5 . . ?
C13 C14 Rh1 71.6(4) . . ?
C13 C14 H14A 116.4 . . ?
Rh1 C14 H14A 116.4 . . ?
C13 C14 H14B 116.4 . . ?
Rh1 C14 H14B 116.4 . . ?
H14A C14 H14B 113.4 . . ?
C16 C15 Rh2 71.3(5) . . ?
C16 C15 H15A 116.5 . . ?
Rh2 C15 H15A 116.5 . . ?
C16 C15 H15B 116.5 . . ?
Rh2 C15 H15B 116.5 . . ?
H15A C15 H15B 113.5 . . ?
C15 C16 Rh2 71.4(5) . . ?
C15 C16 H16A 116.5 . . ?
Rh2 C16 H16A 116.5 . . ?
C15 C16 H16B 116.5 . . ?
Rh2 C16 H16B 116.5 . . ?
H16A C16 H16B 113.5 . . ?
C18 C17 Rh2 72.1(4) . . ?
C18 C17 H17A 116.4 . . ?
Rh2 C17 H17A 116.4 . . ?
C18 C17 H17B 116.4 . . ?
Rh2 C17 H17B 116.4 . . ?
H17A C17 H17B 113.4 . . ?
C17 C18 Rh2 71.4(4) . . ?
C17 C18 H18A 116.5 . . ?
Rh2 C18 H18A 116.5 . . ?
C17 C18 H18B 116.5 . . ?
Rh2 C18 H18B 116.5 . . ?
H18A C18 H18B 113.5 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.553
_refine_diff_density_min         -0.514
_refine_diff_density_rms         0.120

# Attachment 'Compound 2.CIF'

data_Rh2PzClP4
_database_code_depnum_ccdc_archive 'CCDC 858612'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
(\m2-3,5-bis(trifluoromethyl)pyrazolato)-(\m2-chloro)-tetra(trimethylphosphine)-dirhodiumrhodium(i)

;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C17 H37 Cl F6 N2 P4 Rh2'
_chemical_formula_sum            'C17 H37 Cl F6 N2 P4 Rh2'
_chemical_formula_weight         748.64

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'
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'
Rh Rh -1.1178 0.9187 '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'

_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                   13.489(3)
_cell_length_b                   10.512(2)
_cell_length_c                   21.222(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.98(3)
_cell_angle_gamma                90.00
_cell_volume                     2906.9(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    19935
_cell_measurement_theta_min      3.13
_cell_measurement_theta_max      27.52

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.104
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.096
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.711
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1496
_exptl_absorpt_coefficient_mu    1.495
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.621
_exptl_absorpt_correction_T_max  0.870
_exptl_absorpt_process_details   
;
(<i>ABSCOR</i>; Higashi, 1995)

;
_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku AFC-12 with Saturn 724+CCD'
_diffrn_measurement_method       \w-scan
_diffrn_detector_area_resol_mean 28.5714
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            28378
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_av_sigmaI/netI    0.0475
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.13
_diffrn_reflns_theta_max         27.48
_reflns_number_total             6560
_reflns_number_gt                5138
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku, 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku, 2008)'
_computing_data_reduction        'CrystalClear (Rigaku, 2008)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'

_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1999)'
_computing_publication_material  'CIFTAB (Sheldrick, 1998)'
_publ_section_references         
;
Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C.,
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R. Sir97.
(1999) J. Appl. Cryst. 32, 115-119.

Farrugia, L. J. (1999) J. Appl. Cryst., 32, 837-838. An Integrated System
of Windows Programs for the Solution, Refinement and Analysis of
Single Crystal X-ray Diffraction Data.

Sheldrick, G. M. (1998). SHELXTL/PC. Release 5.10. Siemens
Analytical X-ray Instruments, Inc., Madison, WI, USA.

Spek, A. L. (1998) PLATON, A Multipurpose Crystallographic Tool, Utrecht
University, Utrecht, The Netherlands.

Higashi, T. (1995). <i>ABSCOR</i>. Rigaku Corporation, Tokyo, Japan.

;
_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^)+(0.0350P)^2^+3.1247P] 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_extinction_coef       ?
_refine_ls_number_reflns         6560
_refine_ls_number_parameters     301
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0364
_refine_ls_wR_factor_ref         0.0817
_refine_ls_wR_factor_gt          0.0751
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_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 0.310105(19) 0.95996(2) 0.396676(12) 0.01463(8) Uani 1 1 d . . .
Rh2 Rh 0.28144(2) 0.94999(2) 0.249403(12) 0.01528(8) Uani 1 1 d . . .
P1 P 0.39179(7) 1.14306(8) 0.42600(4) 0.01736(19) Uani 1 1 d . . .
P2 P 0.18650(7) 1.00643(9) 0.44244(4) 0.0196(2) Uani 1 1 d . . .
P3 P 0.36607(7) 1.07584(9) 0.19763(5) 0.0208(2) Uani 1 1 d . . .
P4 P 0.13009(7) 1.01086(9) 0.19210(5) 0.0208(2) Uani 1 1 d . . .
Cl1 Cl 0.43480(6) 0.89983(8) 0.33597(4) 0.01834(18) Uani 1 1 d . . .
N1 N 0.2451(2) 0.7843(3) 0.35552(13) 0.0161(6) Uani 1 1 d . . .
N2 N 0.2275(2) 0.7875(3) 0.28958(14) 0.0175(6) Uani 1 1 d . . .
F1 F 0.24476(19) 0.6978(2) 0.48329(11) 0.0377(6) Uani 1 1 d . . .
F2 F 0.22385(19) 0.5056(2) 0.44672(11) 0.0393(6) Uani 1 1 d . . .
F3 F 0.37146(18) 0.5938(3) 0.46560(11) 0.0408(6) Uani 1 1 d . . .
F4 F 0.11713(18) 0.6786(3) 0.15816(12) 0.0487(7) Uani 1 1 d . . .
F5 F 0.27745(19) 0.6689(3) 0.17270(12) 0.0463(7) Uani 1 1 d . . .
F6 F 0.1962(2) 0.5055(2) 0.19073(12) 0.0549(8) Uani 1 1 d . . .
C1 C 0.5292(3) 1.1425(3) 0.43260(18) 0.0229(8) Uani 1 1 d . . .
H1A H 0.5419 1.1030 0.3936 0.034 Uiso 1 1 calc R . .
H1B H 0.5647 1.0940 0.4713 0.034 Uiso 1 1 calc R . .
H1C H 0.5548 1.2301 0.4364 0.034 Uiso 1 1 calc R . .
C2 C 0.3950(3) 1.2257(4) 0.50207(17) 0.0255(8) Uani 1 1 d . . .
H2A H 0.4324 1.3061 0.5035 0.038 Uiso 1 1 calc R . .
H2B H 0.4298 1.1723 0.5391 0.038 Uiso 1 1 calc R . .
H2C H 0.3248 1.2431 0.5045 0.038 Uiso 1 1 calc R . .
C3 C 0.3458(3) 1.2683(4) 0.36566(18) 0.0258(8) Uani 1 1 d . . .
H3A H 0.2738 1.2874 0.3635 0.039 Uiso 1 1 calc R . .
H3B H 0.3514 1.2394 0.3228 0.039 Uiso 1 1 calc R . .
H3C H 0.3873 1.3450 0.3784 0.039 Uiso 1 1 calc R . .
C4 C 0.2117(3) 0.9963(4) 0.53119(18) 0.0276(9) Uani 1 1 d . . .
H4A H 0.2679 1.0542 0.5515 0.041 Uiso 1 1 calc R . .
H4B H 0.2310 0.9090 0.5453 0.041 Uiso 1 1 calc R . .
H4C H 0.1498 1.0204 0.5444 0.041 Uiso 1 1 calc R . .
C5 C 0.0718(3) 0.9062(4) 0.4173(2) 0.0318(9) Uani 1 1 d . . .
H5A H 0.0903 0.8174 0.4286 0.048 Uiso 1 1 calc R . .
H5B H 0.0430 0.9136 0.3701 0.048 Uiso 1 1 calc R . .
H5C H 0.0207 0.9341 0.4399 0.048 Uiso 1 1 calc R . .
C6 C 0.1240(3) 1.1625(4) 0.42598(19) 0.0291(9) Uani 1 1 d . . .
H6A H 0.0677 1.1677 0.4473 0.044 Uiso 1 1 calc R . .
H6B H 0.0967 1.1736 0.3788 0.044 Uiso 1 1 calc R . .
H6C H 0.1742 1.2296 0.4431 0.044 Uiso 1 1 calc R . .
C7 C 0.4989(3) 1.1099(4) 0.2394(2) 0.0343(10) Uani 1 1 d . . .
H7A H 0.5351 1.0301 0.2539 0.051 Uiso 1 1 calc R . .
H7B H 0.5012 1.1643 0.2772 0.051 Uiso 1 1 calc R . .
H7C H 0.5320 1.1537 0.2095 0.051 Uiso 1 1 calc R . .
C8 C 0.3841(4) 0.9947(4) 0.1254(2) 0.0408(11) Uani 1 1 d . . .
H8A H 0.4299 1.0450 0.1061 0.061 Uiso 1 1 calc R . .
H8B H 0.3176 0.9846 0.0935 0.061 Uiso 1 1 calc R . .
H8C H 0.4145 0.9107 0.1378 0.061 Uiso 1 1 calc R . .
C9 C 0.3230(3) 1.2331(4) 0.16524(19) 0.0287(9) Uani 1 1 d . . .
H9A H 0.3105 1.2865 0.2003 0.043 Uiso 1 1 calc R . .
H9B H 0.2594 1.2248 0.1305 0.043 Uiso 1 1 calc R . .
H9C H 0.3760 1.2725 0.1476 0.043 Uiso 1 1 calc R . .
C10 C 0.0245(3) 0.9249(4) 0.2115(2) 0.0331(10) Uani 1 1 d . . .
H10A H -0.0409 0.9575 0.1846 0.050 Uiso 1 1 calc R . .
H10B H 0.0272 0.9369 0.2577 0.050 Uiso 1 1 calc R . .
H10C H 0.0303 0.8341 0.2026 0.050 Uiso 1 1 calc R . .
C11 C 0.0927(3) 1.1732(4) 0.2081(2) 0.0336(10) Uani 1 1 d . . .
H11A H 0.0194 1.1854 0.1875 0.050 Uiso 1 1 calc R . .
H11B H 0.1327 1.2345 0.1901 0.050 Uiso 1 1 calc R . .
H11C H 0.1059 1.1863 0.2553 0.050 Uiso 1 1 calc R . .
C12 C 0.0920(3) 1.0053(5) 0.1030(2) 0.0388(11) Uani 1 1 d . . .
H12A H 0.1022 0.9190 0.0884 0.058 Uiso 1 1 calc R . .
H12B H 0.1339 1.0652 0.0857 0.058 Uiso 1 1 calc R . .
H12C H 0.0194 1.0286 0.0873 0.058 Uiso 1 1 calc R . .
C13 C 0.2706(3) 0.6172(3) 0.44156(18) 0.0240(8) Uani 1 1 d . . .
C14 C 0.2451(3) 0.6610(3) 0.37299(17) 0.0194(7) Uani 1 1 d . . .
C15 C 0.2273(3) 0.5816(3) 0.31877(18) 0.0212(8) Uani 1 1 d . . .
H15 H 0.2230 0.4914 0.3173 0.025 Uiso 1 1 calc R . .
C16 C 0.2172(3) 0.6662(3) 0.26762(17) 0.0194(7) Uani 1 1 d . . .
C17 C 0.2024(3) 0.6311(3) 0.19803(17) 0.0219(8) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Rh1 0.01657(15) 0.01453(13) 0.01354(14) -0.00024(10) 0.00524(11) 0.00060(10)
Rh2 0.01682(15) 0.01545(13) 0.01424(14) 0.00148(10) 0.00519(11) 0.00060(11)
P1 0.0198(5) 0.0156(4) 0.0160(4) -0.0004(3) 0.0035(4) 0.0005(4)
P2 0.0183(5) 0.0250(5) 0.0173(5) -0.0009(4) 0.0075(4) 0.0023(4)
P3 0.0232(5) 0.0216(5) 0.0199(5) 0.0042(4) 0.0097(4) 0.0002(4)
P4 0.0203(5) 0.0217(5) 0.0199(5) 0.0039(4) 0.0041(4) 0.0019(4)
Cl1 0.0178(4) 0.0205(4) 0.0174(4) -0.0001(3) 0.0058(3) 0.0028(3)
N1 0.0202(15) 0.0145(14) 0.0139(14) 0.0027(11) 0.0048(12) 0.0006(12)
N2 0.0194(15) 0.0165(14) 0.0165(15) 0.0006(11) 0.0042(12) -0.0016(12)
F1 0.0630(16) 0.0300(13) 0.0233(12) 0.0049(10) 0.0170(12) 0.0083(12)
F2 0.0569(16) 0.0293(13) 0.0295(13) 0.0093(10) 0.0074(12) -0.0155(12)
F3 0.0320(14) 0.0577(17) 0.0286(13) 0.0138(12) 0.0004(11) 0.0045(12)
F4 0.0334(14) 0.075(2) 0.0291(14) -0.0160(13) -0.0065(11) 0.0197(14)
F5 0.0448(15) 0.0710(19) 0.0290(14) -0.0174(13) 0.0201(12) -0.0181(14)
F6 0.110(2) 0.0212(13) 0.0318(14) -0.0091(10) 0.0147(15) -0.0024(14)
C1 0.025(2) 0.0217(19) 0.0210(19) 0.0004(14) 0.0041(16) -0.0025(15)
C2 0.028(2) 0.028(2) 0.0202(19) -0.0049(15) 0.0050(16) 0.0001(17)
C3 0.030(2) 0.0221(19) 0.024(2) 0.0042(15) 0.0043(17) 0.0017(16)
C4 0.025(2) 0.040(2) 0.0199(19) 0.0016(17) 0.0098(16) 0.0047(18)
C5 0.025(2) 0.037(2) 0.036(2) -0.0060(19) 0.0136(18) -0.0061(18)
C6 0.025(2) 0.035(2) 0.028(2) 0.0002(17) 0.0079(17) 0.0075(17)
C7 0.025(2) 0.038(2) 0.041(3) 0.0156(19) 0.0109(19) -0.0026(18)
C8 0.055(3) 0.039(2) 0.037(3) -0.003(2) 0.029(2) -0.005(2)
C9 0.030(2) 0.027(2) 0.029(2) 0.0094(16) 0.0084(18) -0.0026(17)
C10 0.020(2) 0.035(2) 0.045(3) 0.0102(19) 0.0090(19) 0.0015(17)
C11 0.032(2) 0.027(2) 0.043(3) 0.0045(18) 0.011(2) 0.0078(18)
C12 0.031(2) 0.056(3) 0.025(2) 0.004(2) 0.0004(19) -0.007(2)
C13 0.032(2) 0.0169(18) 0.023(2) 0.0016(14) 0.0076(17) -0.0040(16)
C14 0.0175(18) 0.0190(18) 0.0218(19) 0.0017(14) 0.0053(15) -0.0006(14)
C15 0.0212(19) 0.0152(17) 0.026(2) 0.0004(14) 0.0043(16) -0.0004(14)
C16 0.0197(19) 0.0168(17) 0.0216(19) -0.0024(14) 0.0048(15) 0.0001(14)
C17 0.023(2) 0.0213(18) 0.0188(18) -0.0034(14) 0.0016(16) 0.0001(15)

_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 2.132(3) . ?
Rh1 P2 2.1907(10) . ?
Rh1 P1 2.2252(10) . ?
Rh1 Cl1 2.4513(10) . ?
Rh2 N2 2.120(3) . ?
Rh2 P4 2.1846(12) . ?
Rh2 P3 2.2155(10) . ?
Rh2 Cl1 2.4428(12) . ?
P1 C1 1.822(4) . ?
P1 C2 1.824(4) . ?
P1 C3 1.829(4) . ?
P2 C4 1.828(4) . ?
P2 C5 1.834(4) . ?
P2 C6 1.837(4) . ?
P3 C7 1.817(4) . ?
P3 C8 1.825(4) . ?
P3 C9 1.827(4) . ?
P4 C10 1.821(4) . ?
P4 C12 1.827(4) . ?
P4 C11 1.836(4) . ?
N1 C14 1.348(4) . ?
N1 N2 1.358(4) . ?
N2 C16 1.352(4) . ?
F1 C13 1.335(4) . ?
F2 C13 1.350(4) . ?
F3 C13 1.347(4) . ?
F4 C17 1.336(4) . ?
F5 C17 1.325(4) . ?
F6 C17 1.330(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.480(5) . ?
C14 C15 1.391(5) . ?
C15 C16 1.382(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.485(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Rh1 P2 95.45(8) . . ?
N1 Rh1 P1 170.15(8) . . ?
P2 Rh1 P1 93.54(4) . . ?
N1 Rh1 Cl1 80.04(8) . . ?
P2 Rh1 Cl1 174.15(3) . . ?
P1 Rh1 Cl1 90.72(3) . . ?
N2 Rh2 P4 95.25(8) . . ?
N2 Rh2 P3 162.71(8) . . ?
P4 Rh2 P3 94.37(4) . . ?
N2 Rh2 Cl1 80.53(8) . . ?
P4 Rh2 Cl1 165.85(3) . . ?
P3 Rh2 Cl1 93.27(4) . . ?
C1 P1 C2 98.18(17) . . ?
C1 P1 C3 102.16(17) . . ?
C2 P1 C3 101.73(18) . . ?
C1 P1 Rh1 116.03(12) . . ?
C2 P1 Rh1 123.81(13) . . ?
C3 P1 Rh1 111.87(13) . . ?
C4 P2 C5 100.61(19) . . ?
C4 P2 C6 101.64(18) . . ?
C5 P2 C6 98.42(19) . . ?
C4 P2 Rh1 118.92(13) . . ?
C5 P2 Rh1 115.16(14) . . ?
C6 P2 Rh1 118.65(13) . . ?
C7 P3 C8 100.0(2) . . ?
C7 P3 C9 100.51(19) . . ?
C8 P3 C9 101.9(2) . . ?
C7 P3 Rh2 116.45(13) . . ?
C8 P3 Rh2 109.57(15) . . ?
C9 P3 Rh2 124.93(13) . . ?
C10 P4 C12 101.0(2) . . ?
C10 P4 C11 98.7(2) . . ?
C12 P4 C11 101.8(2) . . ?
C10 P4 Rh2 113.70(14) . . ?
C12 P4 Rh2 122.60(15) . . ?
C11 P4 Rh2 115.55(14) . . ?
Rh2 Cl1 Rh1 77.11(3) . . ?
C14 N1 N2 107.1(3) . . ?
C14 N1 Rh1 138.5(2) . . ?
N2 N1 Rh1 110.17(19) . . ?
C16 N2 N1 107.9(3) . . ?
C16 N2 Rh2 129.6(2) . . ?
N1 N2 Rh2 116.6(2) . . ?
P1 C1 H1A 109.5 . . ?
P1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
P1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
P1 C2 H2A 109.5 . . ?
P1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
P1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
P1 C3 H3A 109.5 . . ?
P1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
P1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
P2 C4 H4A 109.5 . . ?
P2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
P2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
P2 C5 H5A 109.5 . . ?
P2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
P2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
P2 C6 H6A 109.5 . . ?
P2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
P2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
P3 C7 H7A 109.5 . . ?
P3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
P3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
P3 C8 H8A 109.5 . . ?
P3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
P3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
P3 C9 H9A 109.5 . . ?
P3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
P3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
P4 C10 H10A 109.5 . . ?
P4 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
P4 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
P4 C11 H11A 109.5 . . ?
P4 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
P4 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
P4 C12 H12A 109.5 . . ?
P4 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
P4 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
F1 C13 F3 106.0(3) . . ?
F1 C13 F2 106.9(3) . . ?
F3 C13 F2 104.9(3) . . ?
F1 C13 C14 114.9(3) . . ?
F3 C13 C14 112.6(3) . . ?
F2 C13 C14 110.9(3) . . ?
N1 C14 C15 111.2(3) . . ?
N1 C14 C13 123.6(3) . . ?
C15 C14 C13 125.0(3) . . ?
C16 C15 C14 103.0(3) . . ?
C16 C15 H15 128.5 . . ?
C14 C15 H15 128.5 . . ?
N2 C16 C15 110.8(3) . . ?
N2 C16 C17 123.5(3) . . ?
C15 C16 C17 125.6(3) . . ?
F5 C17 F6 106.4(3) . . ?
F5 C17 F4 104.7(3) . . ?
F6 C17 F4 106.3(3) . . ?
F5 C17 C16 114.1(3) . . ?
F6 C17 C16 110.5(3) . . ?
F4 C17 C16 114.2(3) . . ?

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         0.778
_refine_diff_density_min         -0.633
_refine_diff_density_rms         0.124

# Attachment 'Compound 3.CIF'

data_RhP3Pz
_database_code_depnum_ccdc_archive 'CCDC 858613'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
tris(trimethylphoshpine)-(3,5-bis(trifluoromethyl)pyrazolato)-
rhodium(i)
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H28 F6 N2 P3 Rh'
_chemical_formula_sum            'C14 H28 F6 N2 P3 Rh'
_chemical_formula_weight         534.20

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'
F F 0.0171 0.0103 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2

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

_cell_length_a                   21.7553(5)
_cell_length_b                   9.3981(2)
_cell_length_c                   12.6181(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 115.6270(10)
_cell_angle_gamma                90.00
_cell_volume                     2326.09(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    2522
_cell_measurement_theta_min      1.00
_cell_measurement_theta_max      27.48

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1080
_exptl_absorpt_coefficient_mu    0.988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.890
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_process_details   '(HKL SCALEPACK; Otwinowski & Minor, 1997)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5005
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0590
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.79
_diffrn_reflns_theta_max         27.49
_reflns_number_total             5005
_reflns_number_gt                4439
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect software, Nonius B.V. 1998'
_computing_cell_refinement       'Collect software, Nonius B.V. 1998'
_computing_data_reduction        
;
DENZO and Scalepack (Otwinoski and Minor, 1997)
;
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'

_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1999)'
_computing_publication_material  'CIFTAB (Sheldrick, 1998)'
_publ_section_references         
;
Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C.,
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R. Sir97.
(1999) J. Appl. Cryst. 32, 115-119.

Farrugia, L. J. (1999) J. Appl. Cryst., 32, 837-838. An Integrated System
of Windows Programs for the Solution, Refinement and Analysis of
Single Crystal X-ray Diffraction Data.

Sheldrick, G. M. (1998). SHELXTL/PC. Release 5.10. Siemens
Analytical X-ray Instruments, Inc., Madison, WI, USA.

Spek, A. L. (1998) PLATON, A Multipurpose Crystallographic Tool, Utrecht
University, Utrecht, The Netherlands.

Higashi, T. (1995). <i>ABSCOR</i>. Rigaku Corporation, Tokyo, Japan.

;
_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^)+(0.0000P)^2^+3.6916P] 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_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.04(3)
_refine_ls_number_reflns         5005
_refine_ls_number_parameters     273
_refine_ls_number_restraints     106
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0313
_refine_ls_wR_factor_ref         0.0645
_refine_ls_wR_factor_gt          0.0533
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.250288(13) 0.11713(4) 0.27632(2) 0.01665(8) Uani 1 1 d . . .
P1 P 0.35588(5) 0.17109(11) 0.30395(10) 0.0262(3) Uani 1 1 d . . .
P2 P 0.28845(5) -0.04586(11) 0.42877(9) 0.0233(2) Uani 1 1 d . . .
P3 P 0.20017(6) 0.28393(12) 0.12922(10) 0.0280(3) Uani 1 1 d . . .
F1 F 0.13353(16) -0.0587(4) 0.0182(3) 0.0626(9) Uani 1 1 d . . .
F2 F 0.18234(14) -0.2023(3) 0.1599(3) 0.0680(10) Uani 1 1 d . . .
F3 F 0.07570(13) -0.2238(3) 0.0474(2) 0.0525(8) Uani 1 1 d . . .
F4A F -0.0490(3) 0.0706(12) 0.2723(9) 0.074(3) Uani 0.66 1 d PDU A 1
F5A F 0.0297(3) 0.1669(16) 0.4177(5) 0.121(5) Uani 0.66 1 d PDU A 1
F6A F -0.0149(4) 0.2710(7) 0.2566(8) 0.099(3) Uani 0.66 1 d PDU A 1
F4B F 0.0203(9) 0.0714(13) 0.4138(10) 0.075(6) Uani 0.34 1 d PDU A 2
F5B F 0.0157(6) 0.2701(9) 0.3421(14) 0.062(4) Uani 0.34 1 d PDU A 2
F6B F -0.0552(5) 0.112(2) 0.2454(14) 0.067(7) Uani 0.34 1 d PDU A 2
N1 N 0.15092(16) 0.0643(3) 0.2491(3) 0.0203(8) Uani 1 1 d . . .
N2 N 0.11943(14) 0.1374(4) 0.3047(2) 0.0231(8) Uani 1 1 d . . .
C1 C 0.1252(3) -0.1285(5) 0.1031(5) 0.0369(13) Uani 1 1 d . . .
C2 C 0.10707(19) -0.0353(4) 0.1801(3) 0.0254(9) Uani 1 1 d . . .
C3 C 0.0459(2) -0.0274(5) 0.1887(4) 0.0306(10) Uani 1 1 d . . .
H3 H 0.0062 -0.0840 0.1500 0.037 Uiso 1 1 calc R . .
C4 C 0.05647(18) 0.0824(4) 0.2669(3) 0.0258(11) Uani 1 1 d D A .
C5 C 0.0081(2) 0.1419(6) 0.3091(4) 0.0444(14) Uani 1 1 d D . .
C6 C 0.3715(2) 0.2356(6) 0.1822(4) 0.0479(13) Uani 1 1 d . . .
H6A H 0.3456 0.3234 0.1513 0.072 Uiso 1 1 calc R . .
H6B H 0.3570 0.1635 0.1201 0.072 Uiso 1 1 calc R . .
H6C H 0.4203 0.2547 0.2096 0.072 Uiso 1 1 calc R . .
C7 C 0.3984(2) 0.3092(5) 0.4126(4) 0.0444(13) Uani 1 1 d . . .
H7A H 0.4437 0.3274 0.4164 0.067 Uiso 1 1 calc R . .
H7B H 0.4031 0.2778 0.4898 0.067 Uiso 1 1 calc R . .
H7C H 0.3714 0.3968 0.3900 0.067 Uiso 1 1 calc R . .
C8 C 0.4213(2) 0.0320(5) 0.3511(5) 0.0471(13) Uani 1 1 d . . .
H8A H 0.4069 -0.0452 0.2932 0.071 Uiso 1 1 calc R . .
H8B H 0.4275 -0.0054 0.4277 0.071 Uiso 1 1 calc R . .
H8C H 0.4644 0.0720 0.3578 0.071 Uiso 1 1 calc R . .
C9 C 0.3550(2) 0.0064(5) 0.5719(4) 0.0355(11) Uani 1 1 d . . .
H15A H 0.3401 0.0905 0.6004 0.053 Uiso 1 1 calc R . .
H15B H 0.3969 0.0288 0.5642 0.053 Uiso 1 1 calc R . .
H15C H 0.3637 -0.0720 0.6278 0.053 Uiso 1 1 calc R . .
C10 C 0.3192(3) -0.2194(5) 0.4033(4) 0.0396(12) Uani 1 1 d . . .
H16A H 0.3324 -0.2788 0.4736 0.059 Uiso 1 1 calc R . .
H16B H 0.3587 -0.2049 0.3865 0.059 Uiso 1 1 calc R . .
H16C H 0.2828 -0.2667 0.3363 0.059 Uiso 1 1 calc R . .
C11 C 0.2235(2) -0.1037(5) 0.4744(4) 0.0371(11) Uani 1 1 d . . .
H17A H 0.2429 -0.1756 0.5364 0.056 Uiso 1 1 calc R . .
H17B H 0.1849 -0.1448 0.4069 0.056 Uiso 1 1 calc R . .
H17C H 0.2079 -0.0220 0.5043 0.056 Uiso 1 1 calc R . .
C12 C 0.2313(3) 0.4670(5) 0.1654(5) 0.0530(14) Uani 1 1 d . . .
H12A H 0.2050 0.5295 0.0989 0.080 Uiso 1 1 calc R . .
H12B H 0.2796 0.4708 0.1815 0.080 Uiso 1 1 calc R . .
H12C H 0.2260 0.4986 0.2350 0.080 Uiso 1 1 calc R . .
C13 C 0.2009(2) 0.2589(6) -0.0149(4) 0.0433(13) Uani 1 1 d . . .
H13A H 0.1760 0.3370 -0.0674 0.065 Uiso 1 1 calc R . .
H13B H 0.1790 0.1682 -0.0489 0.065 Uiso 1 1 calc R . .
H13C H 0.2481 0.2581 -0.0051 0.065 Uiso 1 1 calc R . .
C14 C 0.1095(3) 0.3128(6) 0.0813(5) 0.0502(16) Uani 1 1 d . . .
H14A H 0.1010 0.3384 0.1491 0.075 Uiso 1 1 calc R . .
H14B H 0.0845 0.2254 0.0455 0.075 Uiso 1 1 calc R . .
H14C H 0.0939 0.3900 0.0235 0.075 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 0.01803(13) 0.01554(13) 0.01672(12) 0.00224(16) 0.00783(10) 0.00179(16)
P1 0.0238(6) 0.0320(6) 0.0264(6) 0.0019(5) 0.0140(5) -0.0015(5)
P2 0.0281(6) 0.0190(6) 0.0211(6) 0.0049(5) 0.0091(5) 0.0014(5)
P3 0.0366(7) 0.0251(6) 0.0243(6) 0.0085(5) 0.0151(5) 0.0088(5)
F1 0.085(2) 0.065(2) 0.056(2) -0.0256(18) 0.0479(18) -0.0102(18)
F2 0.0432(17) 0.066(2) 0.068(2) -0.0382(17) -0.0016(16) 0.0239(16)
F3 0.0463(16) 0.0438(16) 0.0594(18) -0.0357(15) 0.0154(14) -0.0127(14)
F4A 0.034(4) 0.076(5) 0.127(9) -0.024(6) 0.050(5) -0.015(4)
F5A 0.039(3) 0.272(14) 0.049(5) -0.073(7) 0.017(3) 0.011(7)
F6A 0.113(7) 0.067(5) 0.173(8) -0.009(5) 0.114(7) 0.028(5)
F4B 0.121(14) 0.075(9) 0.072(11) 0.020(7) 0.084(11) 0.033(8)
F5B 0.062(9) 0.035(6) 0.117(11) -0.042(7) 0.064(9) -0.012(5)
F6B 0.022(6) 0.127(18) 0.039(5) -0.031(10) 0.001(4) 0.011(9)
N1 0.0195(16) 0.0186(18) 0.0203(17) -0.0024(14) 0.0063(14) -0.0004(14)
N2 0.0246(16) 0.024(2) 0.0220(15) -0.0028(16) 0.0109(13) 0.0015(16)
C1 0.031(3) 0.030(3) 0.040(3) -0.012(2) 0.007(2) 0.002(2)
C2 0.023(2) 0.025(2) 0.024(2) -0.0047(19) 0.0068(18) 0.0013(19)
C3 0.023(2) 0.031(2) 0.035(2) -0.010(2) 0.0094(19) -0.0073(19)
C4 0.023(2) 0.026(3) 0.028(2) -0.0014(17) 0.0110(17) -0.0011(17)
C5 0.030(2) 0.056(4) 0.054(3) -0.017(3) 0.024(2) -0.009(3)
C6 0.041(3) 0.068(4) 0.046(3) 0.011(3) 0.029(2) -0.006(3)
C7 0.034(3) 0.052(3) 0.047(3) -0.005(3) 0.018(2) -0.013(2)
C8 0.029(3) 0.058(3) 0.059(3) 0.005(3) 0.023(2) 0.010(2)
C9 0.043(3) 0.032(3) 0.025(2) 0.005(2) 0.009(2) 0.001(2)
C10 0.056(3) 0.026(2) 0.032(2) 0.006(2) 0.014(2) 0.008(2)
C11 0.042(3) 0.031(3) 0.041(3) 0.015(2) 0.021(2) -0.001(2)
C12 0.084(4) 0.023(3) 0.052(3) 0.009(2) 0.029(3) 0.010(3)
C13 0.053(3) 0.057(3) 0.023(2) 0.012(2) 0.020(2) 0.016(3)
C14 0.043(3) 0.059(4) 0.047(3) 0.030(3) 0.018(3) 0.030(3)

_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 2.096(3) . ?
Rh1 P1 2.2278(11) . ?
Rh1 P3 2.3111(11) . ?
Rh1 P2 2.3140(11) . ?
P1 C6 1.814(5) . ?
P1 C7 1.823(5) . ?
P1 C8 1.831(5) . ?
P2 C11 1.824(4) . ?
P2 C9 1.827(4) . ?
P2 C10 1.843(5) . ?
P3 C14 1.817(5) . ?
P3 C12 1.833(5) . ?
P3 C13 1.840(4) . ?
F1 C1 1.334(6) . ?
F2 C1 1.330(5) . ?
F3 C1 1.343(6) . ?
F4A C5 1.307(8) . ?
F5A C5 1.263(7) . ?
F6A C5 1.370(8) . ?
F4B C5 1.396(9) . ?
F5B C5 1.262(9) . ?
F6B C5 1.288(9) . ?
N1 C2 1.351(5) . ?
N1 N2 1.361(4) . ?
N2 C4 1.344(5) . ?
C1 C2 1.482(6) . ?
C2 C3 1.384(6) . ?
C3 C4 1.376(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.480(6) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H15A 0.9800 . ?
C9 H15B 0.9800 . ?
C9 H15C 0.9800 . ?
C10 H16A 0.9800 . ?
C10 H16B 0.9800 . ?
C10 H16C 0.9800 . ?
C11 H17A 0.9800 . ?
C11 H17B 0.9800 . ?
C11 H17C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?

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 P1 179.31(10) . . ?
N1 Rh1 P3 86.22(9) . . ?
P1 Rh1 P3 93.88(4) . . ?
N1 Rh1 P2 87.33(9) . . ?
P1 Rh1 P2 92.62(4) . . ?
P3 Rh1 P2 172.62(4) . . ?
C6 P1 C7 100.3(2) . . ?
C6 P1 C8 96.3(2) . . ?
C7 P1 C8 101.2(2) . . ?
C6 P1 Rh1 120.09(16) . . ?
C7 P1 Rh1 115.69(16) . . ?
C8 P1 Rh1 119.45(16) . . ?
C11 P2 C9 99.2(2) . . ?
C11 P2 C10 100.4(2) . . ?
C9 P2 C10 102.6(2) . . ?
C11 P2 Rh1 114.29(14) . . ?
C9 P2 Rh1 119.33(15) . . ?
C10 P2 Rh1 117.88(15) . . ?
C14 P3 C12 100.0(3) . . ?
C14 P3 C13 99.4(2) . . ?
C12 P3 C13 101.9(3) . . ?
C14 P3 Rh1 115.82(18) . . ?
C12 P3 Rh1 116.22(17) . . ?
C13 P3 Rh1 120.28(16) . . ?
C2 N1 N2 108.0(3) . . ?
C2 N1 Rh1 131.3(3) . . ?
N2 N1 Rh1 120.6(2) . . ?
C4 N2 N1 106.6(3) . . ?
F2 C1 F1 105.6(4) . . ?
F2 C1 F3 106.6(4) . . ?
F1 C1 F3 105.3(4) . . ?
F2 C1 C2 114.1(4) . . ?
F1 C1 C2 113.7(4) . . ?
F3 C1 C2 110.9(4) . . ?
N1 C2 C3 110.3(4) . . ?
N1 C2 C1 121.2(4) . . ?
C3 C2 C1 128.4(4) . . ?
C4 C3 C2 103.2(3) . . ?
C4 C3 H3 128.4 . . ?
C2 C3 H3 128.4 . . ?
N2 C4 C3 111.9(3) . . ?
N2 C4 C5 120.1(3) . . ?
C3 C4 C5 128.1(4) . . ?
F5B C5 F6B 111.3(9) . . ?
F5A C5 F4A 109.3(7) . . ?
F5A C5 F6A 104.3(7) . . ?
F4A C5 F6A 100.9(6) . . ?
F5B C5 F4B 101.3(8) . . ?
F6B C5 F4B 101.8(9) . . ?
F5B C5 C4 117.9(6) . . ?
F5A C5 C4 118.2(5) . . ?
F6B C5 C4 115.3(8) . . ?
F4A C5 C4 113.2(6) . . ?
F6A C5 C4 109.2(5) . . ?
F4B C5 C4 106.7(6) . . ?
P1 C6 H6A 109.5 . . ?
P1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
P1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
P1 C7 H7A 109.5 . . ?
P1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
P1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
P1 C8 H8A 109.5 . . ?
P1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
P1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
P2 C9 H15A 109.5 . . ?
P2 C9 H15B 109.5 . . ?
H15A C9 H15B 109.5 . . ?
P2 C9 H15C 109.5 . . ?
H15A C9 H15C 109.5 . . ?
H15B C9 H15C 109.5 . . ?
P2 C10 H16A 109.5 . . ?
P2 C10 H16B 109.5 . . ?
H16A C10 H16B 109.5 . . ?
P2 C10 H16C 109.5 . . ?
H16A C10 H16C 109.5 . . ?
H16B C10 H16C 109.5 . . ?
P2 C11 H17A 109.5 . . ?
P2 C11 H17B 109.5 . . ?
H17A C11 H17B 109.5 . . ?
P2 C11 H17C 109.5 . . ?
H17A C11 H17C 109.5 . . ?
H17B C11 H17C 109.5 . . ?
P3 C12 H12A 109.5 . . ?
P3 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
P3 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
P3 C13 H13A 109.5 . . ?
P3 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
P3 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
P3 C14 H14A 109.5 . . ?
P3 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
P3 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.686
_refine_diff_density_min         -0.432
_refine_diff_density_rms         0.092

# Attachment 'Compound 4.CIF'

data_Rh2Pz2P4
_database_code_depnum_ccdc_archive 'CCDC 858614'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
bis((\m2-3,5-bis(trifluoromethyl)pyrazolato)-bis(trimethylphosphine)-rhodium(i))
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H38 F12 N4 P4 Rh2'
_chemical_formula_sum            'C22 H38 F12 N4 P4 Rh2'
_chemical_formula_weight         916.26

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'
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'
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                   11.0386(3)
_cell_length_b                   15.8199(4)
_cell_length_c                   39.7690(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.99(2)
_cell_angle_gamma                90.00
_cell_volume                     6928.0(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    14550
_cell_measurement_theta_min      1.00
_cell_measurement_theta_max      27.48

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.757
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3648
_exptl_absorpt_coefficient_mu    1.223
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.831
_exptl_absorpt_correction_T_max  0.963
_exptl_absorpt_process_details   '(HKL SCALEPACK; Otwinowski & Minor, 1997)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            23322
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_av_sigmaI/netI    0.0647
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_theta_min         1.03
_diffrn_reflns_theta_max         25.00
_reflns_number_total             12153
_reflns_number_gt                8327
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect software, Nonius B.V. 1998'
_computing_cell_refinement       'Collect software, Nonius B.V. 1998'
_computing_data_reduction        
;
DENZO and Scalepack (Otwinoski and Minor, 1997)
;
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'

_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1999)'
_computing_publication_material  'CIFTAB (Sheldrick, 1998)'
_publ_section_references         
;
Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C.,
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R. Sir97.
(1999) J. Appl. Cryst. 32, 115-119.

Farrugia, L. J. (1999) J. Appl. Cryst., 32, 837-838. An Integrated System
of Windows Programs for the Solution, Refinement and Analysis of
Single Crystal X-ray Diffraction Data.

Sheldrick, G. M. (1998). SHELXTL/PC. Release 5.10. Siemens
Analytical X-ray Instruments, Inc., Madison, WI, USA.

Spek, A. L. (1998) PLATON, A Multipurpose Crystallographic Tool, Utrecht
University, Utrecht, The Netherlands.

Higashi, T. (1995). <i>ABSCOR</i>. Rigaku Corporation, Tokyo, Japan.

;

_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^)+(0.0485P)^2^+25.0000P] 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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         12153
_refine_ls_number_parameters     817
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1108
_refine_ls_R_factor_gt           0.0733
_refine_ls_wR_factor_ref         0.2219
_refine_ls_wR_factor_gt          0.2079
_refine_ls_goodness_of_fit_ref   1.855
_refine_ls_restrained_S_all      1.855
_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 0.02466(7) 0.12008(5) 0.58401(2) 0.0194(2) Uani 1 1 d . . .
Rh2 Rh 0.03867(8) 0.17472(5) 0.65938(2) 0.0215(2) Uani 1 1 d . . .
Rh3 Rh 0.54686(7) 0.67911(5) 0.66155(2) 0.0210(2) Uani 1 1 d . . .
Rh4 Rh 0.51403(8) 0.61770(5) 0.58662(2) 0.0206(2) Uani 1 1 d . . .
P1 P -0.0073(3) 0.23099(19) 0.55075(7) 0.0262(7) Uani 1 1 d . . .
P2 P 0.2011(3) 0.0923(2) 0.56322(8) 0.0268(7) Uani 1 1 d . . .
P3 P 0.0043(3) 0.3109(2) 0.66880(8) 0.0332(8) Uani 1 1 d . . .
P4 P 0.2311(3) 0.1823(2) 0.67875(8) 0.0331(8) Uani 1 1 d . . .
P5 P 0.3704(3) 0.6916(2) 0.68450(8) 0.0324(8) Uani 1 1 d . . .
P6 P 0.5862(3) 0.8161(2) 0.66592(8) 0.0312(8) Uani 1 1 d . . .
P7 P 0.5265(3) 0.7229(2) 0.55017(8) 0.0286(7) Uani 1 1 d . . .
P8 P 0.3243(3) 0.5899(2) 0.56901(8) 0.0311(8) Uani 1 1 d . . .
N1 N 0.0412(8) 0.0173(5) 0.6186(2) 0.023(2) Uani 1 1 d . . .
N2 N 0.0483(8) 0.0405(5) 0.6509(2) 0.026(2) Uani 1 1 d . . .
N3 N -0.1479(7) 0.1311(5) 0.6051(2) 0.021(2) Uani 1 1 d . . .
N4 N -0.1415(7) 0.1525(5) 0.6382(2) 0.021(2) Uani 1 1 d . . .
N5 N 0.5204(8) 0.5182(5) 0.6237(2) 0.024(2) Uani 1 1 d . . .
N6 N 0.5312(8) 0.5443(5) 0.6558(2) 0.024(2) Uani 1 1 d . . .
N7 N 0.7136(8) 0.6524(5) 0.6388(2) 0.019(2) Uani 1 1 d . . .
N8 N 0.6988(8) 0.6294(5) 0.6061(2) 0.021(2) Uani 1 1 d . . .
F1 F 0.1126(8) -0.1260(5) 0.5713(2) 0.060(2) Uani 1 1 d . . .
F2 F -0.0697(8) -0.0820(5) 0.5627(2) 0.066(3) Uani 1 1 d . . .
F3 F -0.0322(7) -0.1946(5) 0.5916(2) 0.060(2) Uani 1 1 d . . .
F4 F -0.0695(8) -0.0559(6) 0.7178(2) 0.072(3) Uani 1 1 d . . .
F5 F 0.0540(8) 0.0450(5) 0.72213(18) 0.056(2) Uani 1 1 d . . .
F6 F 0.1203(8) -0.0798(6) 0.7212(2) 0.072(3) Uani 1 1 d . . .
F7 F -0.2207(7) 0.0704(6) 0.54085(19) 0.060(2) Uani 1 1 d . . .
F8 F -0.3950(8) 0.1148(6) 0.5497(2) 0.078(3) Uani 1 1 d . . .
F9 F -0.3437(10) -0.0085(6) 0.5641(2) 0.087(3) Uani 1 1 d . . .
F10 F -0.3033(9) 0.2303(5) 0.6922(2) 0.070(3) Uani 1 1 d . . .
F11 F -0.3731(7) 0.1043(6) 0.6932(2) 0.075(3) Uani 1 1 d . . .
F12 F -0.1900(7) 0.1269(6) 0.70775(19) 0.064(3) Uani 1 1 d . . .
F13 F 0.6014(8) 0.4144(5) 0.5691(2) 0.066(3) Uani 1 1 d . . .
F14 F 0.4219(7) 0.3717(5) 0.5779(2) 0.066(3) Uani 1 1 d . . .
F15 F 0.5761(8) 0.3050(5) 0.5986(2) 0.062(2) Uani 1 1 d . . .
F16 F 0.4965(9) 0.4347(6) 0.7283(2) 0.082(3) Uani 1 1 d . . .
F17 F 0.6856(8) 0.4462(6) 0.7225(2) 0.076(3) Uani 1 1 d . . .
F18 F 0.5761(7) 0.5554(5) 0.72624(18) 0.049(2) Uani 1 1 d . . .
F19 F 0.8052(7) 0.6229(6) 0.7077(2) 0.069(3) Uani 1 1 d . . .
F20 F 0.9820(7) 0.6124(6) 0.6915(2) 0.073(3) Uani 1 1 d . . .
F21 F 0.8963(9) 0.7304(5) 0.6923(2) 0.072(3) Uani 1 1 d . . .
F22 F 0.7312(7) 0.5574(5) 0.54272(19) 0.054(2) Uani 1 1 d . . .
F23 F 0.8793(10) 0.4890(6) 0.5654(2) 0.084(3) Uani 1 1 d . . .
F24 F 0.9059(8) 0.6136(6) 0.5473(2) 0.067(3) Uani 1 1 d . . .
C1 C -0.1615(11) 0.2762(8) 0.5490(3) 0.040(3) Uani 1 1 d . . .
H1A H -0.1631 0.3289 0.5360 0.061 Uiso 1 1 calc R . .
H1B H -0.1842 0.2878 0.5719 0.061 Uiso 1 1 calc R . .
H1C H -0.2191 0.2359 0.5381 0.061 Uiso 1 1 calc R . .
C2 C 0.0793(11) 0.3266(7) 0.5607(4) 0.042(3) Uani 1 1 d . . .
H2A H 0.1663 0.3143 0.5604 0.063 Uiso 1 1 calc R . .
H2B H 0.0614 0.3469 0.5831 0.063 Uiso 1 1 calc R . .
H2C H 0.0570 0.3702 0.5438 0.063 Uiso 1 1 calc R . .
C3 C 0.0099(13) 0.2228(9) 0.5056(3) 0.047(4) Uani 1 1 d . . .
H3A H -0.0300 0.2711 0.4940 0.071 Uiso 1 1 calc R . .
H3B H -0.0276 0.1702 0.4970 0.071 Uiso 1 1 calc R . .
H3C H 0.0964 0.2228 0.5015 0.071 Uiso 1 1 calc R . .
C4 C 0.3041(10) 0.0281(8) 0.5899(3) 0.033(3) Uani 1 1 d . . .
H4A H 0.3752 0.0134 0.5776 0.049 Uiso 1 1 calc R . .
H4B H 0.2627 -0.0236 0.5962 0.049 Uiso 1 1 calc R . .
H4C H 0.3303 0.0600 0.6103 0.049 Uiso 1 1 calc R . .
C5 C 0.3064(11) 0.1747(9) 0.5520(4) 0.046(4) Uani 1 1 d . . .
H5A H 0.3255 0.2113 0.5715 0.069 Uiso 1 1 calc R . .
H5B H 0.2690 0.2085 0.5333 0.069 Uiso 1 1 calc R . .
H5C H 0.3812 0.1487 0.5450 0.069 Uiso 1 1 calc R . .
C6 C 0.1927(12) 0.0284(9) 0.5246(3) 0.047(4) Uani 1 1 d . . .
H6A H 0.2742 0.0088 0.5201 0.070 Uiso 1 1 calc R . .
H6B H 0.1594 0.0627 0.5057 0.070 Uiso 1 1 calc R . .
H6C H 0.1399 -0.0205 0.5275 0.070 Uiso 1 1 calc R . .
C7 C -0.1277(12) 0.3556(7) 0.6447(4) 0.043(4) Uani 1 1 d . . .
H7A H -0.2009 0.3246 0.6500 0.064 Uiso 1 1 calc R . .
H7B H -0.1165 0.3510 0.6206 0.064 Uiso 1 1 calc R . .
H7C H -0.1366 0.4153 0.6507 0.064 Uiso 1 1 calc R . .
C8 C -0.0330(14) 0.3360(9) 0.7119(4) 0.057(4) Uani 1 1 d . . .
H8A H -0.0606 0.3947 0.7129 0.086 Uiso 1 1 calc R . .
H8B H 0.0393 0.3283 0.7274 0.086 Uiso 1 1 calc R . .
H8C H -0.0976 0.2982 0.7185 0.086 Uiso 1 1 calc R . .
C9 C 0.1154(12) 0.3953(7) 0.6608(4) 0.047(4) Uani 1 1 d . . .
H9A H 0.1208 0.4021 0.6365 0.071 Uiso 1 1 calc R . .
H9B H 0.1953 0.3799 0.6713 0.071 Uiso 1 1 calc R . .
H9C H 0.0888 0.4487 0.6705 0.071 Uiso 1 1 calc R . .
C10 C 0.2761(13) 0.2320(10) 0.7181(3) 0.059(4) Uani 1 1 d . . .
H10A H 0.3648 0.2305 0.7218 0.088 Uiso 1 1 calc R . .
H10B H 0.2398 0.2019 0.7365 0.088 Uiso 1 1 calc R . .
H10C H 0.2484 0.2909 0.7177 0.088 Uiso 1 1 calc R . .
C11 C 0.3049(11) 0.0799(9) 0.6866(4) 0.054(4) Uani 1 1 d . . .
H11A H 0.3863 0.0887 0.6975 0.080 Uiso 1 1 calc R . .
H11B H 0.3112 0.0502 0.6652 0.080 Uiso 1 1 calc R . .
H11C H 0.2566 0.0459 0.7014 0.080 Uiso 1 1 calc R . .
C12 C 0.3357(12) 0.2337(8) 0.6505(4) 0.051(4) Uani 1 1 d . . .
H12A H 0.3052 0.2902 0.6443 0.077 Uiso 1 1 calc R . .
H12B H 0.3406 0.1996 0.6301 0.077 Uiso 1 1 calc R . .
H12C H 0.4166 0.2385 0.6621 0.077 Uiso 1 1 calc R . .
C13 C 0.0090(12) -0.1155(8) 0.5854(4) 0.038(3) Uani 1 1 d . . .
C14 C 0.0205(10) -0.0675(7) 0.6181(3) 0.030(3) Uani 1 1 d . . .
C15 C 0.0187(11) -0.0965(8) 0.6501(3) 0.036(3) Uani 1 1 d . . .
H15 H 0.0091 -0.1535 0.6569 0.043 Uiso 1 1 calc R . .
C16 C 0.0333(10) -0.0279(8) 0.6706(3) 0.028(3) Uani 1 1 d . . .
C17 C 0.0347(11) -0.0294(9) 0.7075(3) 0.036(3) Uani 1 1 d . . .
C18 C -0.3028(10) 0.0721(8) 0.5638(3) 0.029(3) Uani 1 1 d . . .
C19 C -0.2596(10) 0.1001(7) 0.5973(3) 0.030(3) Uani 1 1 d . . .
C20 C -0.3311(11) 0.1027(8) 0.6247(3) 0.034(3) Uani 1 1 d . . .
H20 H -0.4140 0.0873 0.6256 0.041 Uiso 1 1 calc R . .
C21 C -0.2522(10) 0.1331(7) 0.6501(3) 0.030(3) Uani 1 1 d . . .
C22 C -0.2773(10) 0.1507(8) 0.6856(3) 0.033(3) Uani 1 1 d . . .
C23 C 0.2998(11) 0.5938(9) 0.6969(4) 0.056(4) Uani 1 1 d . . .
H23A H 0.3544 0.5642 0.7135 0.084 Uiso 1 1 calc R . .
H23B H 0.2835 0.5578 0.6771 0.084 Uiso 1 1 calc R . .
H23C H 0.2232 0.6066 0.7069 0.084 Uiso 1 1 calc R . .
C24 C 0.2459(11) 0.7372(9) 0.6576(4) 0.053(4) Uani 1 1 d . . .
H24A H 0.2332 0.7035 0.6370 0.080 Uiso 1 1 calc R . .
H24B H 0.2664 0.7954 0.6517 0.080 Uiso 1 1 calc R . .
H24C H 0.1715 0.7371 0.6697 0.080 Uiso 1 1 calc R . .
C25 C 0.3598(12) 0.7509(10) 0.7234(3) 0.056(4) Uani 1 1 d . . .
H25A H 0.2754 0.7512 0.7296 0.084 Uiso 1 1 calc R . .
H25B H 0.3870 0.8091 0.7201 0.084 Uiso 1 1 calc R . .
H25C H 0.4115 0.7243 0.7415 0.084 Uiso 1 1 calc R . .
C26 C 0.4688(13) 0.8986(9) 0.6577(4) 0.054(4) Uani 1 1 d . . .
H26A H 0.5079 0.9541 0.6570 0.081 Uiso 1 1 calc R . .
H26B H 0.4128 0.8979 0.6758 0.081 Uiso 1 1 calc R . .
H26C H 0.4238 0.8873 0.6361 0.081 Uiso 1 1 calc R . .
C27 C 0.6466(13) 0.8564(8) 0.7072(3) 0.046(4) Uani 1 1 d . . .
H27A H 0.7275 0.8326 0.7127 0.069 Uiso 1 1 calc R . .
H27B H 0.5922 0.8399 0.7246 0.069 Uiso 1 1 calc R . .
H27C H 0.6521 0.9182 0.7064 0.069 Uiso 1 1 calc R . .
C28 C 0.7008(12) 0.8558(9) 0.6391(3) 0.046(4) Uani 1 1 d . . .
H28A H 0.6699 0.8521 0.6154 0.069 Uiso 1 1 calc R . .
H28B H 0.7747 0.8216 0.6425 0.069 Uiso 1 1 calc R . .
H28C H 0.7193 0.9148 0.6448 0.069 Uiso 1 1 calc R . .
C29 C 0.6787(11) 0.7648(8) 0.5461(3) 0.041(3) Uani 1 1 d . . .
H29A H 0.6729 0.8216 0.5363 0.062 Uiso 1 1 calc R . .
H29B H 0.7226 0.7277 0.5313 0.062 Uiso 1 1 calc R . .
H29C H 0.7224 0.7675 0.5683 0.062 Uiso 1 1 calc R . .
C30 C 0.4468(12) 0.8216(8) 0.5581(4) 0.050(4) Uani 1 1 d . . .
H30A H 0.4369 0.8271 0.5823 0.075 Uiso 1 1 calc R . .
H30B H 0.3668 0.8211 0.5458 0.075 Uiso 1 1 calc R . .
H30C H 0.4941 0.8695 0.5505 0.075 Uiso 1 1 calc R . .
C31 C 0.4778(14) 0.7036(10) 0.5049(3) 0.059(4) Uani 1 1 d . . .
H31A H 0.3893 0.6974 0.5024 0.089 Uiso 1 1 calc R . .
H31B H 0.5161 0.6518 0.4973 0.089 Uiso 1 1 calc R . .
H31C H 0.5023 0.7515 0.4913 0.089 Uiso 1 1 calc R . .
C32 C 0.2139(12) 0.6741(9) 0.5587(4) 0.056(4) Uani 1 1 d . . .
H32A H 0.1332 0.6493 0.5539 0.084 Uiso 1 1 calc R . .
H32B H 0.2375 0.7051 0.5389 0.084 Uiso 1 1 calc R . .
H32C H 0.2118 0.7130 0.5779 0.084 Uiso 1 1 calc R . .
C33 C 0.3018(14) 0.5233(9) 0.5313(4) 0.057(4) Uani 1 1 d . . .
H33A H 0.3442 0.4694 0.5352 0.086 Uiso 1 1 calc R . .
H33B H 0.3343 0.5522 0.5121 0.086 Uiso 1 1 calc R . .
H33C H 0.2148 0.5128 0.5264 0.086 Uiso 1 1 calc R . .
C34 C 0.2396(11) 0.5284(8) 0.5984(3) 0.038(3) Uani 1 1 d . . .
H34A H 0.1573 0.5178 0.5885 0.057 Uiso 1 1 calc R . .
H34B H 0.2351 0.5601 0.6195 0.057 Uiso 1 1 calc R . .
H34C H 0.2809 0.4744 0.6031 0.057 Uiso 1 1 calc R . .
C35 C 0.5338(12) 0.3848(8) 0.5922(4) 0.042(3) Uani 1 1 d . . .
C36 C 0.5389(10) 0.4334(7) 0.6233(3) 0.028(3) Uani 1 1 d . . .
C37 C 0.5608(10) 0.4069(7) 0.6562(3) 0.033(3) Uani 1 1 d . . .
H37 H 0.5764 0.3507 0.6637 0.039 Uiso 1 1 calc R . .
C38 C 0.5558(11) 0.4778(8) 0.6759(3) 0.035(3) Uani 1 1 d . . .
C39 C 0.5781(12) 0.4805(9) 0.7129(3) 0.043(4) Uani 1 1 d . . .
C40 C 0.8734(11) 0.6514(9) 0.6852(3) 0.038(3) Uani 1 1 d . . .
C41 C 0.8281(9) 0.6349(7) 0.6500(3) 0.025(3) Uani 1 1 d . . .
C42 C 0.8921(10) 0.6019(7) 0.6245(3) 0.029(3) Uani 1 1 d . . .
H42 H 0.9751 0.5856 0.6256 0.035 Uiso 1 1 calc R . .
C43 C 0.8085(10) 0.5978(7) 0.5970(3) 0.029(3) Uani 1 1 d . . .
C44 C 0.8287(11) 0.5668(8) 0.5639(3) 0.035(3) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Rh1 0.0192(5) 0.0208(5) 0.0182(5) 0.0006(4) 0.0019(4) 0.0018(4)
Rh2 0.0214(5) 0.0245(5) 0.0186(5) -0.0011(4) 0.0022(4) -0.0021(4)
Rh3 0.0200(5) 0.0230(5) 0.0201(5) 0.0010(4) 0.0031(4) 0.0029(4)
Rh4 0.0204(5) 0.0211(5) 0.0202(5) 0.0014(4) 0.0009(4) -0.0003(4)
P1 0.0303(17) 0.0268(17) 0.0212(17) 0.0041(13) -0.0005(13) 0.0015(14)
P2 0.0233(16) 0.0327(18) 0.0247(17) -0.0004(14) 0.0052(13) 0.0038(14)
P3 0.041(2) 0.0290(18) 0.0299(19) -0.0029(15) 0.0032(15) -0.0013(15)
P4 0.0236(17) 0.043(2) 0.0321(19) -0.0031(16) -0.0048(14) -0.0060(15)
P5 0.0228(17) 0.042(2) 0.0327(19) -0.0010(16) 0.0063(14) 0.0057(15)
P6 0.0364(19) 0.0267(18) 0.0306(18) 0.0014(15) 0.0036(15) 0.0029(15)
P7 0.0325(18) 0.0292(18) 0.0240(17) 0.0052(14) 0.0009(14) 0.0005(14)
P8 0.0246(17) 0.0364(19) 0.0317(19) 0.0038(15) -0.0032(14) -0.0027(14)
N1 0.021(5) 0.021(5) 0.024(5) 0.001(4) -0.004(4) 0.002(4)
N2 0.035(6) 0.016(5) 0.026(6) 0.002(4) -0.005(4) 0.004(4)
N3 0.016(5) 0.025(5) 0.022(5) 0.005(4) 0.004(4) 0.000(4)
N4 0.016(5) 0.024(5) 0.022(5) -0.002(4) 0.007(4) 0.000(4)
N5 0.023(5) 0.022(5) 0.028(6) 0.000(4) 0.003(4) 0.004(4)
N6 0.026(5) 0.016(5) 0.032(6) 0.002(4) 0.005(4) 0.000(4)
N7 0.025(5) 0.016(5) 0.017(5) -0.001(4) 0.003(4) -0.003(4)
N8 0.020(5) 0.027(5) 0.017(5) 0.001(4) 0.006(4) -0.005(4)
F1 0.064(6) 0.053(5) 0.066(6) -0.018(4) 0.031(5) -0.007(4)
F2 0.089(7) 0.044(5) 0.058(6) -0.016(4) -0.034(5) 0.010(5)
F3 0.071(6) 0.030(4) 0.080(7) -0.012(4) 0.015(5) -0.016(4)
F4 0.064(6) 0.111(8) 0.043(5) 0.021(5) 0.016(4) -0.029(6)
F5 0.084(6) 0.064(6) 0.020(4) 0.010(4) 0.000(4) -0.010(5)
F6 0.081(6) 0.095(7) 0.040(5) 0.033(5) -0.002(5) 0.029(6)
F7 0.044(5) 0.099(7) 0.037(5) -0.030(5) 0.003(4) -0.013(5)
F8 0.052(5) 0.124(8) 0.053(6) -0.021(6) -0.025(4) 0.040(6)
F9 0.144(9) 0.064(6) 0.051(6) -0.002(5) -0.010(6) -0.062(6)
F10 0.111(8) 0.061(6) 0.040(5) -0.001(4) 0.029(5) 0.023(5)
F11 0.057(6) 0.121(8) 0.051(6) -0.009(5) 0.034(5) -0.040(5)
F12 0.046(5) 0.121(8) 0.026(4) 0.010(5) 0.011(4) 0.026(5)
F13 0.094(7) 0.050(5) 0.058(6) -0.017(4) 0.027(5) -0.019(5)
F14 0.055(6) 0.073(6) 0.067(6) -0.038(5) -0.016(5) 0.011(5)
F15 0.075(6) 0.028(4) 0.083(7) -0.003(4) 0.006(5) 0.011(4)
F16 0.105(8) 0.085(7) 0.057(6) 0.028(5) 0.019(6) -0.031(6)
F17 0.080(7) 0.096(7) 0.048(6) 0.016(5) -0.021(5) 0.027(6)
F18 0.068(6) 0.047(5) 0.030(4) 0.008(4) -0.004(4) -0.004(4)
F19 0.055(5) 0.118(8) 0.034(5) 0.010(5) -0.004(4) -0.020(5)
F20 0.041(5) 0.121(8) 0.054(6) -0.017(5) -0.022(4) 0.030(5)
F21 0.116(8) 0.046(5) 0.049(6) -0.001(4) -0.025(5) -0.013(5)
F22 0.039(5) 0.086(6) 0.037(5) -0.027(4) 0.007(4) -0.002(4)
F23 0.131(9) 0.065(6) 0.059(6) -0.011(5) 0.017(6) 0.060(6)
F24 0.060(6) 0.099(7) 0.045(5) -0.014(5) 0.023(4) -0.023(5)
C1 0.032(7) 0.040(8) 0.050(9) 0.005(7) 0.005(6) 0.008(6)
C2 0.034(7) 0.031(7) 0.061(10) -0.001(7) 0.007(7) -0.002(6)
C3 0.056(9) 0.067(10) 0.019(7) 0.008(7) 0.002(6) 0.003(8)
C4 0.027(7) 0.044(8) 0.028(7) -0.002(6) 0.001(5) 0.004(6)
C5 0.030(7) 0.058(9) 0.049(9) 0.006(7) 0.005(6) -0.011(7)
C6 0.052(9) 0.062(10) 0.028(8) 0.000(7) 0.013(7) 0.009(7)
C7 0.047(8) 0.019(7) 0.063(10) 0.005(6) 0.011(7) 0.011(6)
C8 0.073(11) 0.054(10) 0.045(9) -0.021(8) 0.004(8) 0.007(8)
C9 0.052(9) 0.017(7) 0.072(11) -0.001(7) -0.004(8) -0.018(6)
C10 0.058(10) 0.080(11) 0.034(9) -0.001(8) -0.024(7) -0.018(9)
C11 0.024(7) 0.050(9) 0.086(12) 0.019(8) -0.007(7) 0.000(7)
C12 0.050(9) 0.041(8) 0.065(11) 0.008(7) 0.016(8) -0.022(7)
C13 0.041(8) 0.024(7) 0.050(9) -0.001(6) 0.005(7) -0.005(6)
C14 0.026(7) 0.022(7) 0.040(8) 0.003(6) -0.004(6) -0.002(5)
C15 0.036(8) 0.019(7) 0.051(9) 0.006(6) -0.008(6) -0.001(6)
C16 0.020(6) 0.042(8) 0.022(6) 0.010(6) 0.003(5) 0.011(6)
C17 0.034(8) 0.040(8) 0.034(8) 0.014(7) -0.003(6) -0.007(6)
C18 0.018(6) 0.038(8) 0.031(7) 0.010(6) -0.007(5) 0.004(6)
C19 0.025(7) 0.029(7) 0.033(7) -0.007(6) -0.012(5) 0.008(5)
C20 0.020(6) 0.043(8) 0.040(8) 0.007(6) 0.004(6) -0.006(6)
C21 0.021(6) 0.034(7) 0.037(8) 0.004(6) 0.009(6) 0.000(5)
C22 0.020(6) 0.049(8) 0.029(7) 0.005(6) 0.008(5) 0.011(6)
C23 0.025(7) 0.068(10) 0.076(12) 0.024(9) 0.018(7) 0.015(7)
C24 0.028(7) 0.050(9) 0.081(12) 0.003(8) 0.003(7) 0.014(7)
C25 0.042(8) 0.090(12) 0.040(9) 0.001(8) 0.027(7) 0.011(8)
C26 0.050(9) 0.041(9) 0.070(11) 0.012(8) -0.002(8) 0.013(7)
C27 0.064(10) 0.038(8) 0.036(8) -0.003(6) 0.002(7) -0.013(7)
C28 0.050(9) 0.045(8) 0.045(9) 0.006(7) 0.008(7) -0.005(7)
C29 0.050(8) 0.048(8) 0.027(7) 0.009(6) 0.007(6) -0.009(7)
C30 0.049(9) 0.038(8) 0.065(11) 0.011(7) 0.008(8) 0.011(7)
C31 0.073(11) 0.077(11) 0.027(8) 0.006(8) 0.007(7) -0.014(9)
C32 0.039(8) 0.059(10) 0.069(11) 0.016(8) 0.000(8) -0.013(7)
C33 0.066(10) 0.060(10) 0.043(9) 0.003(8) -0.021(8) -0.030(8)
C34 0.028(7) 0.039(8) 0.047(8) -0.007(7) 0.002(6) -0.003(6)
C35 0.038(8) 0.033(8) 0.057(10) -0.007(7) 0.005(7) -0.008(6)
C36 0.022(6) 0.014(6) 0.047(8) 0.007(6) -0.001(6) 0.000(5)
C37 0.034(7) 0.010(6) 0.055(9) 0.016(6) 0.005(6) -0.002(5)
C38 0.038(8) 0.031(7) 0.038(8) 0.013(6) 0.012(6) 0.006(6)
C39 0.039(8) 0.055(10) 0.036(8) 0.021(8) 0.003(6) 0.011(7)
C40 0.024(7) 0.054(9) 0.036(8) -0.007(7) -0.003(6) -0.002(6)
C41 0.016(6) 0.025(6) 0.034(7) -0.002(5) 0.000(5) 0.003(5)
C42 0.016(6) 0.031(7) 0.040(8) 0.002(6) 0.001(5) 0.006(5)
C43 0.021(6) 0.023(7) 0.043(8) -0.001(6) 0.005(6) 0.000(5)
C44 0.022(7) 0.051(9) 0.032(7) 0.004(6) 0.003(6) 0.001(6)

_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 2.129(9) . ?
Rh1 N3 2.142(8) . ?
Rh1 P1 2.211(3) . ?
Rh1 P2 2.212(3) . ?
Rh2 N4 2.134(9) . ?
Rh2 N2 2.153(9) . ?
Rh2 P4 2.211(3) . ?
Rh2 P3 2.224(3) . ?
Rh3 N7 2.148(9) . ?
Rh3 N6 2.151(9) . ?
Rh3 P6 2.215(3) . ?
Rh3 P5 2.216(3) . ?
Rh4 N8 2.139(9) . ?
Rh4 N5 2.155(9) . ?
Rh4 P8 2.206(3) . ?
Rh4 P7 2.218(3) . ?
P1 C2 1.818(12) . ?
P1 C3 1.823(12) . ?
P1 C1 1.842(12) . ?
P2 C4 1.811(12) . ?
P2 C5 1.823(12) . ?
P2 C6 1.835(13) . ?
P3 C7 1.830(13) . ?
P3 C8 1.834(14) . ?
P3 C9 1.855(12) . ?
P4 C10 1.792(14) . ?
P4 C11 1.830(13) . ?
P4 C12 1.855(12) . ?
P5 C23 1.817(14) . ?
P5 C25 1.820(14) . ?
P5 C24 1.831(14) . ?
P6 C28 1.822(13) . ?
P6 C27 1.843(13) . ?
P6 C26 1.851(13) . ?
P7 C29 1.824(12) . ?
P7 C30 1.830(13) . ?
P7 C31 1.866(14) . ?
P8 C34 1.829(12) . ?
P8 C32 1.833(14) . ?
P8 C33 1.836(14) . ?
N1 N2 1.334(12) . ?
N1 C14 1.362(14) . ?
N2 C16 1.353(14) . ?
N3 C19 1.343(14) . ?
N3 N4 1.354(12) . ?
N4 C21 1.376(13) . ?
N5 N6 1.339(12) . ?
N5 C36 1.358(13) . ?
N6 C38 1.336(14) . ?
N7 C41 1.339(13) . ?
N7 N8 1.351(12) . ?
N8 C43 1.381(13) . ?
F1 C13 1.319(14) . ?
F2 C13 1.319(15) . ?
F3 C13 1.360(14) . ?
F4 C17 1.316(14) . ?
F5 C17 1.322(15) . ?
F6 C17 1.323(14) . ?
F7 C18 1.331(13) . ?
F8 C18 1.315(13) . ?
F9 C18 1.354(14) . ?
F10 C22 1.323(14) . ?
F11 C22 1.339(14) . ?
F12 C22 1.316(14) . ?
F13 C35 1.310(15) . ?
F14 C35 1.338(15) . ?
F15 C35 1.364(15) . ?
F16 C39 1.336(15) . ?
F17 C39 1.337(15) . ?
F18 C39 1.299(16) . ?
F19 C40 1.292(15) . ?
F20 C40 1.357(14) . ?
F21 C40 1.302(15) . ?
F22 C44 1.327(14) . ?
F23 C44 1.352(14) . ?
F24 C44 1.336(14) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.503(17) . ?
C14 C15 1.355(17) . ?
C15 C16 1.361(17) . ?
C15 H15 0.9500 . ?
C16 C17 1.467(16) . ?
C18 C19 1.451(16) . ?
C19 C20 1.390(16) . ?
C20 C21 1.374(17) . ?
C20 H20 0.9500 . ?
C21 C22 1.482(16) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.456(18) . ?
C36 C37 1.377(17) . ?
C37 C38 1.372(17) . ?
C37 H37 0.9500 . ?
C38 C39 1.475(18) . ?
C40 C41 1.476(17) . ?
C41 C42 1.378(16) . ?
C42 C43 1.384(16) . ?
C42 H42 0.9500 . ?
C43 C44 1.436(17) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Rh1 N3 81.2(3) . . ?
N1 Rh1 P1 174.5(2) . . ?
N3 Rh1 P1 93.5(2) . . ?
N1 Rh1 P2 93.0(2) . . ?
N3 Rh1 P2 173.1(2) . . ?
P1 Rh1 P2 92.43(12) . . ?
N4 Rh2 N2 80.2(3) . . ?
N4 Rh2 P4 172.9(3) . . ?
N2 Rh2 P4 92.9(3) . . ?
N4 Rh2 P3 93.5(2) . . ?
N2 Rh2 P3 172.9(3) . . ?
P4 Rh2 P3 93.44(13) . . ?
N7 Rh3 N6 79.9(3) . . ?
N7 Rh3 P6 93.2(2) . . ?
N6 Rh3 P6 173.0(3) . . ?
N7 Rh3 P5 173.7(2) . . ?
N6 Rh3 P5 93.8(3) . . ?
P6 Rh3 P5 93.08(13) . . ?
N8 Rh4 N5 80.2(3) . . ?
N8 Rh4 P8 173.0(3) . . ?
N5 Rh4 P8 93.3(3) . . ?
N8 Rh4 P7 94.1(2) . . ?
N5 Rh4 P7 174.3(3) . . ?
P8 Rh4 P7 92.44(12) . . ?
C2 P1 C3 100.6(7) . . ?
C2 P1 C1 99.0(6) . . ?
C3 P1 C1 98.6(6) . . ?
C2 P1 Rh1 118.1(5) . . ?
C3 P1 Rh1 120.6(5) . . ?
C1 P1 Rh1 116.1(4) . . ?
C4 P2 C5 99.2(6) . . ?
C4 P2 C6 100.0(6) . . ?
C5 P2 C6 100.7(6) . . ?
C4 P2 Rh1 115.2(4) . . ?
C5 P2 Rh1 122.8(5) . . ?
C6 P2 Rh1 115.3(5) . . ?
C7 P3 C8 100.6(7) . . ?
C7 P3 C9 98.3(6) . . ?
C8 P3 C9 101.4(7) . . ?
C7 P3 Rh2 115.2(4) . . ?
C8 P3 Rh2 114.7(5) . . ?
C9 P3 Rh2 123.1(5) . . ?
C10 P4 C11 98.4(7) . . ?
C10 P4 C12 101.0(7) . . ?
C11 P4 C12 101.7(7) . . ?
C10 P4 Rh2 122.0(5) . . ?
C11 P4 Rh2 114.7(5) . . ?
C12 P4 Rh2 115.8(5) . . ?
C23 P5 C25 98.8(7) . . ?
C23 P5 C24 100.1(7) . . ?
C25 P5 C24 101.8(7) . . ?
C23 P5 Rh3 116.3(4) . . ?
C25 P5 Rh3 120.4(5) . . ?
C24 P5 Rh3 116.1(5) . . ?
C28 P6 C27 100.4(6) . . ?
C28 P6 C26 99.2(7) . . ?
C27 P6 C26 96.8(7) . . ?
C28 P6 Rh3 115.5(5) . . ?
C27 P6 Rh3 117.7(4) . . ?
C26 P6 Rh3 123.0(5) . . ?
C29 P7 C30 99.4(6) . . ?
C29 P7 C31 100.3(6) . . ?
C30 P7 C31 101.3(7) . . ?
C29 P7 Rh4 115.5(4) . . ?
C30 P7 Rh4 118.4(5) . . ?
C31 P7 Rh4 118.7(5) . . ?
C34 P8 C32 99.6(6) . . ?
C34 P8 C33 99.9(6) . . ?
C32 P8 C33 100.6(7) . . ?
C34 P8 Rh4 114.8(4) . . ?
C32 P8 Rh4 121.9(5) . . ?
C33 P8 Rh4 116.5(5) . . ?
N2 N1 C14 106.5(9) . . ?
N2 N1 Rh1 114.2(6) . . ?
C14 N1 Rh1 137.4(8) . . ?
N1 N2 C16 109.7(9) . . ?
N1 N2 Rh2 114.9(7) . . ?
C16 N2 Rh2 133.5(8) . . ?
C19 N3 N4 107.6(8) . . ?
C19 N3 Rh1 134.9(8) . . ?
N4 N3 Rh1 114.4(6) . . ?
N3 N4 C21 106.9(9) . . ?
N3 N4 Rh2 114.2(6) . . ?
C21 N4 Rh2 136.6(8) . . ?
N6 N5 C36 108.2(9) . . ?
N6 N5 Rh4 115.1(6) . . ?
C36 N5 Rh4 135.4(8) . . ?
C38 N6 N5 109.2(9) . . ?
C38 N6 Rh3 134.9(9) . . ?
N5 N6 Rh3 114.0(7) . . ?
C41 N7 N8 108.2(8) . . ?
C41 N7 Rh3 135.9(8) . . ?
N8 N7 Rh3 114.1(6) . . ?
N7 N8 C43 107.6(9) . . ?
N7 N8 Rh4 114.9(6) . . ?
C43 N8 Rh4 134.8(8) . . ?
P1 C1 H1A 109.5 . . ?
P1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
P1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
P1 C2 H2A 109.5 . . ?
P1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
P1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
P1 C3 H3A 109.5 . . ?
P1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
P1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
P2 C4 H4A 109.5 . . ?
P2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
P2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
P2 C5 H5A 109.5 . . ?
P2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
P2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
P2 C6 H6A 109.5 . . ?
P2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
P2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
P3 C7 H7A 109.5 . . ?
P3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
P3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
P3 C8 H8A 109.5 . . ?
P3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
P3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
P3 C9 H9A 109.5 . . ?
P3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
P3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
P4 C10 H10A 109.5 . . ?
P4 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
P4 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
P4 C11 H11A 109.5 . . ?
P4 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
P4 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
P4 C12 H12A 109.5 . . ?
P4 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
P4 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
F1 C13 F2 108.1(12) . . ?
F1 C13 F3 105.8(10) . . ?
F2 C13 F3 106.4(11) . . ?
F1 C13 C14 114.0(11) . . ?
F2 C13 C14 113.6(10) . . ?
F3 C13 C14 108.5(11) . . ?
C15 C14 N1 109.4(11) . . ?
C15 C14 C13 129.5(11) . . ?
N1 C14 C13 121.0(11) . . ?
C14 C15 C16 106.6(11) . . ?
C14 C15 H15 126.7 . . ?
C16 C15 H15 126.7 . . ?
N2 C16 C15 107.7(10) . . ?
N2 C16 C17 126.8(11) . . ?
C15 C16 C17 125.5(11) . . ?
F4 C17 F5 105.3(11) . . ?
F4 C17 F6 107.2(10) . . ?
F5 C17 F6 105.5(11) . . ?
F4 C17 C16 111.5(11) . . ?
F5 C17 C16 114.5(10) . . ?
F6 C17 C16 112.3(11) . . ?
F8 C18 F7 105.2(10) . . ?
F8 C18 F9 103.8(10) . . ?
F7 C18 F9 103.2(10) . . ?
F8 C18 C19 115.5(11) . . ?
F7 C18 C19 116.1(10) . . ?
F9 C18 C19 111.7(10) . . ?
N3 C19 C20 111.6(10) . . ?
N3 C19 C18 124.2(11) . . ?
C20 C19 C18 124.1(11) . . ?
C21 C20 C19 102.8(10) . . ?
C21 C20 H20 128.6 . . ?
C19 C20 H20 128.6 . . ?
C20 C21 N4 111.0(11) . . ?
C20 C21 C22 127.9(10) . . ?
N4 C21 C22 121.0(11) . . ?
F12 C22 F10 107.3(11) . . ?
F12 C22 F11 104.1(10) . . ?
F10 C22 F11 106.9(10) . . ?
F12 C22 C21 114.1(10) . . ?
F10 C22 C21 115.1(10) . . ?
F11 C22 C21 108.5(11) . . ?
P5 C23 H23A 109.5 . . ?
P5 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
P5 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
P5 C24 H24A 109.5 . . ?
P5 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
P5 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
P5 C25 H25A 109.5 . . ?
P5 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
P5 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
P6 C26 H26A 109.5 . . ?
P6 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
P6 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
P6 C27 H27A 109.5 . . ?
P6 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
P6 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
P6 C28 H28A 109.5 . . ?
P6 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
P6 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
P7 C29 H29A 109.5 . . ?
P7 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
P7 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
P7 C30 H30A 109.5 . . ?
P7 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
P7 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
P7 C31 H31A 109.5 . . ?
P7 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
P7 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
P8 C32 H32A 109.5 . . ?
P8 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
P8 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
P8 C33 H33A 109.5 . . ?
P8 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
P8 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
P8 C34 H34A 109.5 . . ?
P8 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
P8 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
F13 C35 F14 108.3(13) . . ?
F13 C35 F15 105.0(11) . . ?
F14 C35 F15 103.3(10) . . ?
F13 C35 C36 114.7(11) . . ?
F14 C35 C36 115.0(11) . . ?
F15 C35 C36 109.6(12) . . ?
N5 C36 C37 107.8(11) . . ?
N5 C36 C35 122.3(11) . . ?
C37 C36 C35 129.8(11) . . ?
C38 C37 C36 106.4(10) . . ?
C38 C37 H37 126.8 . . ?
C36 C37 H37 126.8 . . ?
N6 C38 C37 108.4(11) . . ?
N6 C38 C39 125.9(12) . . ?
C37 C38 C39 125.7(12) . . ?
F18 C39 F16 106.0(11) . . ?
F18 C39 F17 107.0(12) . . ?
F16 C39 F17 105.2(11) . . ?
F18 C39 C38 115.3(11) . . ?
F16 C39 C38 111.7(12) . . ?
F17 C39 C38 111.0(11) . . ?
F19 C40 F21 107.3(11) . . ?
F19 C40 F20 105.2(11) . . ?
F21 C40 F20 103.9(11) . . ?
F19 C40 C41 114.9(11) . . ?
F21 C40 C41 115.1(12) . . ?
F20 C40 C41 109.4(10) . . ?
N7 C41 C42 110.8(10) . . ?
N7 C41 C40 121.9(10) . . ?
C42 C41 C40 127.4(10) . . ?
C41 C42 C43 104.6(10) . . ?
C41 C42 H42 127.7 . . ?
C43 C42 H42 127.7 . . ?
N8 C43 C42 108.8(10) . . ?
N8 C43 C44 124.0(11) . . ?
C42 C43 C44 127.1(11) . . ?
F22 C44 F24 105.4(10) . . ?
F22 C44 F23 104.0(11) . . ?
F24 C44 F23 104.6(10) . . ?
F22 C44 C43 116.6(10) . . ?
F24 C44 C43 114.1(11) . . ?
F23 C44 C43 111.0(11) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         2.925
_refine_diff_density_min         -0.934
_refine_diff_density_rms         0.200

# Attachment 'Compound 5.CIF'

data_RhP4Pz
_database_code_depnum_ccdc_archive 'CCDC 858615'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
tetrakis-trimethylphosphine-rhodium(i)
bis-trifluoromethyl-pyrazolate
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H36 P4 Rh, C5 H F6 N2'
_chemical_formula_sum            'C17 H37 F6 N2 P4 Rh'
_chemical_formula_weight         610.28

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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

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

_cell_length_a                   9.2999(4)
_cell_length_b                   16.5877(9)
_cell_length_c                   9.4383(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 111.392(3)
_cell_angle_gamma                90.00
_cell_volume                     1355.68(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    3015
_cell_measurement_theta_min      1
_cell_measurement_theta_max      27.48

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             624
_exptl_absorpt_coefficient_mu    0.914
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.812
_exptl_absorpt_correction_T_max  0.931
_exptl_absorpt_process_details   '(HKL SCALEPACK; Otwinowski & Minor, 1997)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5779
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1993
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.32
_diffrn_reflns_theta_max         27.50
_reflns_number_total             5779
_reflns_number_gt                3452
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect software, Nonius B.V. 1998'
_computing_cell_refinement       'Collect software, Nonius B.V. 1998'
_computing_data_reduction        
;
DENZO and Scalepack (Otwinoski and Minor, 1997)
;
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'

_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1999)'
_computing_publication_material  'CIFTAB (Sheldrick, 1998)'
_publ_section_references         
;
Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C.,
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R. Sir97.
(1999) J. Appl. Cryst. 32, 115-119.

Farrugia, L. J. (1999) J. Appl. Cryst., 32, 837-838. An Integrated System
of Windows Programs for the Solution, Refinement and Analysis of
Single Crystal X-ray Diffraction Data.

Sheldrick, G. M. (1998). SHELXTL/PC. Release 5.10. Siemens
Analytical X-ray Instruments, Inc., Madison, WI, USA.

Spek, A. L. (1998) PLATON, A Multipurpose Crystallographic Tool, Utrecht
University, Utrecht, The Netherlands.

Higashi, T. (1995). <i>ABSCOR</i>. Rigaku Corporation, Tokyo, Japan.

;

_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^)+(0.0591P)^2^+0.0000P] 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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.03(6)
_refine_ls_number_reflns         5779
_refine_ls_number_parameters     313
_refine_ls_number_restraints     118
_refine_ls_R_factor_all          0.1572
_refine_ls_R_factor_gt           0.0663
_refine_ls_wR_factor_ref         0.1524
_refine_ls_wR_factor_gt          0.1138
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.000
_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 0.02026(7) 0.12084(5) 0.32083(7) 0.0249(2) Uani 1 1 d . . .
P1 P 0.1146(3) 0.03318(17) 0.1870(3) 0.0321(6) Uani 1 1 d . . .
P2 P -0.1106(3) 0.19379(17) 0.1052(3) 0.0327(7) Uani 1 1 d . . .
P3 P -0.1402(3) 0.16683(18) 0.4391(3) 0.0332(6) Uani 1 1 d . . .
P4 P 0.2112(3) 0.08763(17) 0.5506(3) 0.0320(7) Uani 1 1 d . . .
F1 F 0.4768(13) 0.3749(8) 0.3124(9) 0.127(5) Uani 1 1 d . . .
F2 F 0.3315(9) 0.2770(5) 0.2888(8) 0.078(2) Uani 1 1 d . . .
F3 F 0.2416(14) 0.3938(7) 0.2818(9) 0.128(5) Uani 1 1 d . . .
F4 F 0.5162(17) 0.4016(13) 1.0071(15) 0.084(7) Uani 0.55 1 d PDU A 1
F5 F 0.312(3) 0.4544(12) 0.8717(17) 0.118(7) Uani 0.55 1 d PDU A 1
F6 F 0.312(3) 0.3339(13) 0.934(2) 0.136(11) Uani 0.55 1 d PDU A 1
F4B F 0.2464(16) 0.3774(15) 0.877(2) 0.078(7) Uani 0.45 1 d PDU A 2
F5B F 0.447(2) 0.3193(12) 0.9931(17) 0.077(7) Uani 0.45 1 d PDU A 2
F6B F 0.453(3) 0.4441(13) 0.967(2) 0.117(11) Uani 0.45 1 d PDU A 2
N1 N 0.5324(10) 0.3089(6) 0.6086(10) 0.043(2) Uani 1 1 d . . .
N2 N 0.5400(11) 0.3195(6) 0.7544(10) 0.049(3) Uani 1 1 d . . .
C1 C 0.3625(19) 0.3506(10) 0.3538(15) 0.072(4) Uani 1 1 d . . .
C2 C 0.4068(13) 0.3477(7) 0.5183(12) 0.039(3) Uani 1 1 d . . .
C3 C 0.3320(14) 0.3842(7) 0.5998(12) 0.050(3) Uani 1 1 d . . .
H3 H 0.2406 0.4159 0.5630 0.060 Uiso 1 1 calc R . .
C4 C 0.4200(11) 0.3647(6) 0.7504(11) 0.034(3) Uani 1 1 d D A .
C5 C 0.3912(12) 0.3821(7) 0.8890(14) 0.068(4) Uani 1 1 d D . .
C6 C 0.2828(13) 0.0560(8) 0.1398(13) 0.058(4) Uani 1 1 d . . .
H6A H 0.3728 0.0638 0.2336 0.087 Uiso 1 1 calc R . .
H6B H 0.2639 0.1054 0.0786 0.087 Uiso 1 1 calc R . .
H6C H 0.3026 0.0113 0.0816 0.087 Uiso 1 1 calc R . .
C7 C 0.1619(14) -0.0662(7) 0.2758(12) 0.049(3) Uani 1 1 d . . .
H7A H 0.2068 -0.0998 0.2171 0.073 Uiso 1 1 calc R . .
H7B H 0.0677 -0.0919 0.2779 0.073 Uiso 1 1 calc R . .
H7C H 0.2364 -0.0603 0.3801 0.073 Uiso 1 1 calc R . .
C8 C -0.0246(14) 0.0018(8) -0.0031(12) 0.040(3) Uani 1 1 d . . .
H8A H 0.0246 -0.0378 -0.0479 0.059 Uiso 1 1 calc R . .
H8B H -0.0557 0.0490 -0.0697 0.059 Uiso 1 1 calc R . .
H8C H -0.1159 -0.0223 0.0084 0.059 Uiso 1 1 calc R . .
C9 C -0.1597(14) 0.2980(7) 0.1326(12) 0.051(3) Uani 1 1 d . . .
H9A H -0.0658 0.3270 0.1936 0.076 Uiso 1 1 calc R . .
H9B H -0.2329 0.2983 0.1854 0.076 Uiso 1 1 calc R . .
H9C H -0.2067 0.3243 0.0333 0.076 Uiso 1 1 calc R . .
C10 C 0.0044(15) 0.2197(9) -0.0120(13) 0.047(4) Uani 1 1 d . . .
H10A H -0.0534 0.2579 -0.0915 0.071 Uiso 1 1 calc R . .
H10B H 0.0253 0.1707 -0.0591 0.071 Uiso 1 1 calc R . .
H10C H 0.1022 0.2442 0.0526 0.071 Uiso 1 1 calc R . .
C11 C -0.2932(12) 0.1558(7) -0.0381(10) 0.048(3) Uani 1 1 d . . .
H11A H -0.3605 0.1359 0.0136 0.072 Uiso 1 1 calc R . .
H11B H -0.2705 0.1118 -0.0960 0.072 Uiso 1 1 calc R . .
H11C H -0.3453 0.1996 -0.1075 0.072 Uiso 1 1 calc R . .
C12 C -0.3481(11) 0.1657(8) 0.3216(13) 0.052(3) Uani 1 1 d . . .
H12A H -0.4073 0.1839 0.3828 0.077 Uiso 1 1 calc R . .
H12B H -0.3795 0.1108 0.2851 0.077 Uiso 1 1 calc R . .
H12C H -0.3678 0.2019 0.2344 0.077 Uiso 1 1 calc R . .
C13 C -0.1542(12) 0.1052(8) 0.5960(10) 0.047(4) Uani 1 1 d . . .
H13A H -0.0556 0.1070 0.6824 0.070 Uiso 1 1 calc R . .
H13B H -0.1780 0.0493 0.5618 0.070 Uiso 1 1 calc R . .
H13C H -0.2363 0.1265 0.6273 0.070 Uiso 1 1 calc R . .
C14 C -0.1186(12) 0.2664(7) 0.5280(11) 0.043(3) Uani 1 1 d . . .
H14A H -0.2058 0.2766 0.5603 0.064 Uiso 1 1 calc R . .
H14B H -0.1165 0.3077 0.4545 0.064 Uiso 1 1 calc R . .
H14C H -0.0220 0.2683 0.6166 0.064 Uiso 1 1 calc R . .
C15 C 0.2032(13) -0.0041(7) 0.6561(11) 0.046(3) Uani 1 1 d . . .
H15A H 0.2997 -0.0097 0.7442 0.069 Uiso 1 1 calc R . .
H15B H 0.1897 -0.0511 0.5895 0.069 Uiso 1 1 calc R . .
H15C H 0.1162 -0.0006 0.6908 0.069 Uiso 1 1 calc R . .
C16 C 0.2505(13) 0.1652(7) 0.6988(10) 0.047(3) Uani 1 1 d . . .
H16A H 0.1653 0.1669 0.7364 0.070 Uiso 1 1 calc R . .
H16B H 0.2605 0.2178 0.6561 0.070 Uiso 1 1 calc R . .
H16C H 0.3468 0.1522 0.7830 0.070 Uiso 1 1 calc R . .
C17 C 0.4086(11) 0.0815(8) 0.5505(12) 0.052(3) Uani 1 1 d . . .
H17A H 0.4816 0.0735 0.6548 0.078 Uiso 1 1 calc R . .
H17B H 0.4335 0.1317 0.5096 0.078 Uiso 1 1 calc R . .
H17C H 0.4158 0.0361 0.4871 0.078 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 0.0278(4) 0.0258(4) 0.0215(3) 0.0000(5) 0.0093(2) -0.0009(5)
P1 0.0364(15) 0.0346(17) 0.0269(13) -0.0024(12) 0.0133(12) 0.0000(13)
P2 0.0353(16) 0.0330(17) 0.0264(13) 0.0032(12) 0.0073(11) 0.0005(13)
P3 0.0360(16) 0.0361(17) 0.0302(14) -0.0017(12) 0.0155(12) -0.0017(13)
P4 0.0328(15) 0.0358(16) 0.0250(13) 0.0004(11) 0.0077(11) -0.0018(12)
F1 0.147(10) 0.192(12) 0.045(5) -0.021(6) 0.039(6) -0.096(9)
F2 0.083(6) 0.091(7) 0.049(4) -0.013(4) 0.011(4) -0.008(5)
F3 0.170(11) 0.134(10) 0.050(5) 0.039(6) 0.004(6) 0.068(9)
F4 0.064(11) 0.13(2) 0.047(9) -0.021(12) 0.005(8) -0.020(13)
F5 0.146(18) 0.134(18) 0.099(14) -0.025(13) 0.074(13) 0.047(16)
F6 0.20(2) 0.15(2) 0.106(17) -0.044(15) 0.120(18) -0.10(2)
F4B 0.083(14) 0.098(19) 0.079(14) -0.012(12) 0.059(11) 0.013(13)
F5B 0.087(15) 0.123(18) 0.039(10) 0.008(10) 0.043(11) 0.023(15)
F6B 0.18(3) 0.11(2) 0.10(2) -0.042(17) 0.093(18) -0.08(2)
N1 0.043(6) 0.046(6) 0.041(6) 0.007(5) 0.017(5) 0.001(5)
N2 0.042(6) 0.064(7) 0.034(6) 0.003(5) 0.007(4) 0.002(5)
C1 0.091(12) 0.083(12) 0.048(9) -0.003(9) 0.034(9) -0.028(10)
C2 0.039(7) 0.042(7) 0.037(6) 0.002(5) 0.016(5) -0.007(6)
C3 0.057(8) 0.030(7) 0.052(7) 0.005(6) 0.008(6) 0.015(6)
C4 0.036(6) 0.035(7) 0.035(6) 0.006(5) 0.018(5) 0.001(5)
C5 0.071(11) 0.088(13) 0.053(9) -0.001(9) 0.030(8) -0.003(10)
C6 0.045(7) 0.081(11) 0.053(7) -0.005(7) 0.024(6) 0.001(7)
C7 0.070(9) 0.039(8) 0.039(6) -0.004(5) 0.022(6) 0.009(6)
C8 0.041(7) 0.045(8) 0.036(6) -0.022(6) 0.018(5) -0.007(6)
C9 0.064(8) 0.038(8) 0.045(7) 0.009(6) 0.014(6) 0.002(6)
C10 0.052(8) 0.059(10) 0.030(6) 0.011(6) 0.013(6) -0.012(7)
C11 0.046(7) 0.059(8) 0.025(5) 0.005(5) -0.004(5) 0.005(6)
C12 0.028(6) 0.069(9) 0.064(7) 0.006(6) 0.024(5) -0.007(6)
C13 0.057(6) 0.056(11) 0.037(5) -0.011(6) 0.028(5) -0.009(6)
C14 0.052(7) 0.042(7) 0.041(6) -0.007(5) 0.025(5) 0.010(6)
C15 0.069(8) 0.032(7) 0.029(6) 0.013(5) 0.008(5) 0.005(6)
C16 0.050(7) 0.058(8) 0.025(5) -0.011(5) 0.006(5) -0.007(6)
C17 0.037(6) 0.081(10) 0.036(6) 0.001(6) 0.010(5) 0.002(6)

_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 P3 2.295(3) . ?
Rh1 P2 2.298(3) . ?
Rh1 P1 2.299(3) . ?
Rh1 P4 2.313(2) . ?
P1 C6 1.817(11) . ?
P1 C7 1.830(11) . ?
P1 C8 1.863(11) . ?
P2 C9 1.829(12) . ?
P2 C10 1.847(13) . ?
P2 C11 1.853(10) . ?
P3 C14 1.831(11) . ?
P3 C13 1.843(11) . ?
P3 C12 1.845(10) . ?
P4 C15 1.834(10) . ?
P4 C16 1.836(10) . ?
P4 C17 1.839(10) . ?
F1 C1 1.323(16) . ?
F2 C1 1.348(16) . ?
F3 C1 1.298(18) . ?
F4 C5 1.324(13) . ?
F5 C5 1.383(13) . ?
F6 C5 1.266(13) . ?
F4B C5 1.314(13) . ?
F5B C5 1.397(14) . ?
F6B C5 1.274(13) . ?
N1 C2 1.333(13) . ?
N1 N2 1.364(12) . ?
N2 C4 1.334(13) . ?
C1 C2 1.455(17) . ?
C2 C3 1.355(16) . ?
C3 C4 1.395(13) . ?
C3 H3 0.9500 . ?
C4 C5 1.456(16) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?

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
P3 Rh1 P2 91.57(10) . . ?
P3 Rh1 P1 157.39(10) . . ?
P2 Rh1 P1 91.80(9) . . ?
P3 Rh1 P4 92.06(9) . . ?
P2 Rh1 P4 158.95(10) . . ?
P1 Rh1 P4 92.77(10) . . ?
C6 P1 C7 102.5(6) . . ?
C6 P1 C8 100.4(5) . . ?
C7 P1 C8 99.0(6) . . ?
C6 P1 Rh1 122.6(4) . . ?
C7 P1 Rh1 113.2(4) . . ?
C8 P1 Rh1 115.8(4) . . ?
C9 P2 C10 95.4(6) . . ?
C9 P2 C11 102.4(5) . . ?
C10 P2 C11 102.6(5) . . ?
C9 P2 Rh1 116.8(4) . . ?
C10 P2 Rh1 114.7(4) . . ?
C11 P2 Rh1 121.0(4) . . ?
C14 P3 C13 99.2(5) . . ?
C14 P3 C12 101.6(5) . . ?
C13 P3 C12 96.4(5) . . ?
C14 P3 Rh1 122.7(4) . . ?
C13 P3 Rh1 117.1(4) . . ?
C12 P3 Rh1 115.4(4) . . ?
C15 P4 C16 101.8(5) . . ?
C15 P4 C17 101.1(6) . . ?
C16 P4 C17 96.7(5) . . ?
C15 P4 Rh1 122.5(4) . . ?
C16 P4 Rh1 114.8(4) . . ?
C17 P4 Rh1 115.9(3) . . ?
C2 N1 N2 107.1(9) . . ?
C4 N2 N1 108.0(8) . . ?
F3 C1 F1 108.2(14) . . ?
F3 C1 F2 105.2(12) . . ?
F1 C1 F2 101.7(13) . . ?
F3 C1 C2 115.6(14) . . ?
F1 C1 C2 112.3(12) . . ?
F2 C1 C2 112.7(12) . . ?
N1 C2 C3 111.4(10) . . ?
N1 C2 C1 122.6(12) . . ?
C3 C2 C1 125.9(12) . . ?
C2 C3 C4 104.0(10) . . ?
C2 C3 H3 128.0 . . ?
C4 C3 H3 128.0 . . ?
N2 C4 C3 109.5(10) . . ?
N2 C4 C5 120.8(8) . . ?
C3 C4 C5 129.6(10) . . ?
F6B C5 F4B 109.0(13) . . ?
F6 C5 F4 108.2(12) . . ?
F6 C5 F5 103.8(12) . . ?
F4 C5 F5 98.8(11) . . ?
F6B C5 F5B 102.8(12) . . ?
F4B C5 F5B 96.9(11) . . ?
F6 C5 C4 120.0(11) . . ?
F6B C5 C4 119.4(12) . . ?
F4B C5 C4 115.6(11) . . ?
F4 C5 C4 114.3(11) . . ?
F5 C5 C4 109.2(10) . . ?
F5B C5 C4 110.0(10) . . ?
P1 C6 H6A 109.5 . . ?
P1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
P1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
P1 C7 H7A 109.5 . . ?
P1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
P1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
P1 C8 H8A 109.5 . . ?
P1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
P1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
P2 C9 H9A 109.5 . . ?
P2 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
P2 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
P2 C10 H10A 109.5 . . ?
P2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
P2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
P2 C11 H11A 109.5 . . ?
P2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
P2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
P3 C12 H12A 109.5 . . ?
P3 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
P3 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
P3 C13 H13A 109.5 . . ?
P3 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
P3 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
P3 C14 H14A 109.5 . . ?
P3 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
P3 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
P4 C15 H15A 109.5 . . ?
P4 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
P4 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
P4 C16 H16A 109.5 . . ?
P4 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
P4 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
P4 C17 H17A 109.5 . . ?
P4 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
P4 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         0.757
_refine_diff_density_min         -0.856
_refine_diff_density_rms         0.202